Sample records for ab electronic tubes

  1. Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Azadi, Sam

    2008-09-01

    By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (7, 0), (8, 0) and (10, 0) carbon nanotube bundles. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of semiconducting carbon nanotube bundles are demonstrated. Our results show that the inter-tube coupling decreases the energy gap in semiconducting nanotubes. We found that bundles of (7, 0) and (8, 0) carbon nanotubes have metallic feature, while (10, 0) bundle is a semiconductor with an energy gap of 0.22 eV. To clarify our results the band structures of isolated and bundled nanotubes are compared.

  2. Electron tube

    DOEpatents

    Suyama, Motohiro [Hamamatsu, JP; Fukasawa, Atsuhito [Hamamatsu, JP; Arisaka, Katsushi [Los Angeles, CA; Wang, Hanguo [North Hills, CA

    2011-12-20

    An electron tube of the present invention includes: a vacuum vessel including a face plate portion made of synthetic silica and having a surface on which a photoelectric surface is provided, a stem portion arranged facing the photoelectric surface and made of synthetic silica, and a side tube portion having one end connected to the face plate portion and the other end connected to the stem portion and made of synthetic silica; a projection portion arranged in the vacuum vessel, extending from the stem portion toward the photoelectric surface, and made of synthetic silica; and an electron detector arranged on the projection portion, for detecting electrons from the photoelectric surface, and made of silicon.

  3. Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

    NASA Astrophysics Data System (ADS)

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    2008-10-01

    By using ab initio density functional theory the structural and electronic properties of isolated and bundled (8,0) and (6,6) silicon carbide nanotubes (SiCNTs) are investigated. Our results show that for such small diameter nanotubes the inter-tube interaction causes a very small radial deformation, while band splitting and reduction of the semiconducting energy band gap are significant. We compared the equilibrium interaction energy and inter-tube separation distance of (8,0) SiCNT bundle with (10,0) carbon nanotube (CNT) bundle where they have the same radius. We found that there is a larger inter-tube separation and weaker inter-tube interaction in the (8,0) SiCNT bundle with respect to (10,0) CNT bundle, although they have the same radius.

  4. Ion plated electronic tube device

    DOEpatents

    Meek, T.T.

    1983-10-18

    An electronic tube and associated circuitry which is produced by ion plating techniques. The process is carried out in an automated process whereby both active and passive devices are produced at very low cost. The circuitry is extremely reliable and is capable of functioning in both high radiation and high temperature environments. The size of the electronic tubes produced are more than an order of magnitude smaller than conventional electronic tubes.

  5. Vacuum and the electron tube industry

    NASA Astrophysics Data System (ADS)

    Redhead, P. A.

    2005-07-01

    The electron tube industry started with the patenting of the thermionic diode by John Ambrose Fleming in 1904. The vacuum technology used by the infant tube industry was copied from the existing incandescent lamp industry. The growing demands for electron tubes for the military in the first world war led to major improvements in pumps and processing methods. By the 1920s, mass production methods were developing to satisfy the demands for receiving tubes by the burgeoning radio industry. Further expansion in the 1930s and 1940s resulted in improvements in automatic equipment for pumping vacuum tubes leading to the massive production rates of electron tubes in the second world war and the following two decades. The demand for radar during the war resulted in the development of techniques for large-scale production of microwave tubes and CRTs, the latter technology being put to good use later in TV picture tube production. The commercial introduction of the transistor ended the massive demand for receiving tubes. This review concentrates on the vacuum technology developed for receiving tube production.

  6. Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality

    NASA Astrophysics Data System (ADS)

    de Blauwe, K.; Mowbray, D. J.; Miyata, Y.; Ayala, P.; Shiozawa, H.; Rubio, A.; Hoffmann, P.; Kataura, H.; Pichler, T.

    2010-09-01

    Narrow diameter tubes and especially (6,5) tubes with a diameter of 0.75 nm are currently one of the most studied carbon nanotubes because their unique optical and especially luminescence response makes them exceptionally suited for biomedical applications. Here we report on a detailed analysis of the electronic structure of nanotubes with (6,5) and (6,4) chiralities using a combined experimental and theoretical approach. From high-energy spectroscopy involving x-ray absorption and photoemission spectroscopy the detailed valence- and conduction-band response of these narrow diameter tubes is studied. The observed electronic structure is in sound agreement with state of the art ab initio calculations using density-functional theory.

  7. dc-plasma-sprayed electronic-tube device

    DOEpatents

    Meek, T.T.

    1982-01-29

    An electronic tube and associated circuitry which is produced by dc plasma arc spraying techniques is described. The process is carried out in a single step automated process whereby both active and passive devices are produced at very low cost. The circuitry is extremely reliable and is capable of functioning in both high radiation and high temperature environments. The size of the electronic tubes produced are more than an order of magnitude smaller than conventional electronic tubes.

  8. Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes.

    PubMed

    Srivastava, Anurag; Jain, Sumit Kumar; Khare, Purnima Swarup

    2014-03-01

    Stability and electronic properties of zigzag (3 ≤ n ≤ 16) gallium phosphide nanotubes (GaP NTs) have been analyzed by employing a systematic ab-intio approach based on density functional theory using generalized gradient approximation with revised Perdew Burke Ernzerhoff type parameterization. Diameter dependence of bond length, buckling, binding energy, and band gap has been investigated and the analysis shows that the bond length and buckling decreases with increasing diameter of the tube, highest binding energy of (16, 0) confirms this as the most stable amongst all the NTs taken into consideration. The present GaP NTs shows direct band gap and it increases with diameter of the tubes. Using a two probe model for (4, 0) NT the I-V relationship shows an exponential increase in current on applying bias voltage beyond 1.73 volt.

  9. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    NASA Astrophysics Data System (ADS)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  10. X-ray tube with magnetic electron steering

    DOEpatents

    Reed, Kim W.; Turman, Bobby N.; Kaye, Ronald J.; Schneider, Larry X.

    2000-01-01

    An X-ray tube uses a magnetic field to steer electrons. The magnetic field urges electrons toward the anode, increasing the proportion of electrons emitted from the cathode that reach desired portions of the anode and consequently contribute to X-ray production. The magnetic field also urges electrons reflected from the anode back to the anode, further increasing the efficiency of the tube.

  11. Electron tubes for industrial applications

    NASA Astrophysics Data System (ADS)

    Gellert, Bernd

    1994-05-01

    This report reviews research and development efforts within the last years for vacuum electron tubes, in particular power grid tubes for industrial applications. Physical and chemical effects are discussed that determine the performance of todays devices. Due to the progress made in the fundamental understanding of materials and newly developed processes the reliability and reproducibility of power grid tubes could be improved considerably. Modern computer controlled manufacturing methods ensure a high reproducibility of production and continuous quality certification according to ISO 9001 guarantees future high quality standards. Some typical applications of these tubes are given as an example.

  12. Miniature, low-power X-ray tube using a microchannel electron generator electron source

    NASA Technical Reports Server (NTRS)

    Elam, Wm. Timothy (Inventor); Kelliher, Warren C. (Inventor); Hershyn, William (Inventor); DeLong, David P. (Inventor)

    2011-01-01

    Embodiments of the invention provide a novel, low-power X-ray tube and X-ray generating system. Embodiments of the invention use a multichannel electron generator as the electron source, thereby increasing reliability and decreasing power consumption of the X-ray tube. Unlike tubes using a conventional filament that must be heated by a current power source, embodiments of the invention require only a voltage power source, use very little current, and have no cooling requirements. The microchannel electron generator comprises one or more microchannel plates (MCPs), Each MCP comprises a honeycomb assembly of a plurality of annular components, which may be stacked to increase electron intensity. The multichannel electron generator used enables directional control of electron flow. In addition, the multichannel electron generator used is more robust than conventional filaments, making the resulting X-ray tube very shock and vibration resistant.

  13. Postoperative chest tube management: measuring air leak using an electronic device decreases variability in the clinical practice.

    PubMed

    Varela, Gonzalo; Jiménez, Marcelo F; Novoa, Nuria Maria; Aranda, José Luis

    2009-01-01

    Since there are no data in the literature regarding variability in the management of postoperative pleural drainages, we have designed a prospective randomized study aimed at measuring inter-observer variability in deciding when to withdraw chest tubes after lung resection and to evaluate if the use of an electronic device to measure postoperative air leak decreases clinical practice variations. Sixty-one patients undergoing pulmonary resection were randomly assigned to one of the following groups: digital group (electronic measure of pleural air leak using Millicore AB DigiVent chest drainage system) or traditional group (standard water seal pleural chamber). Chest tube withdrawal criteria were established in advance. During morning rounds, two thoracic surgeons with comparable clinical experience and blinded to the decision of their counterpart, evaluated chest tube withdrawal criteria and noted whether the tube should be withdrawn or not. Inter-observer variability kappa index and global, positive, and negative agreement rates were calculated on 2 x 2 tables. Each observation episode was considered in the calculation. Fifty-four observations were recorded in the traditional group. Kappa coefficient was 0.37 (overall agreement rate: 0.58; positive agreement rate: 0.72; and negative agreement rate: 0.64). In the digital group, 67 observations were recorded. Kappa coefficient was 0.88 (overall agreement rate: 0.94; positive agreement rate 0.94; and negative agreement rate 0.94). We have demonstrated a high rate of disagreement related to the indication to remove chest tubes after lung resection and the improvement of the agreement rate with the use of an electronic device to measure postoperative air leak and pleural pressures.

  14. Computer simulation of electron flow in linear-beam microwave tubes

    NASA Astrophysics Data System (ADS)

    Kumar, Lalit

    1990-12-01

    The computer simulation of electron flow in linear-beam microwave tubes, such as a travelling-wave tube (TWT) and klystron, is used for designing and optimising the electron gun and collector and for analysing the large-signal beam-wave interaction phenomenon. Major aspects of simulation of electron flow in static and rf fields present in such tubes are discussed. Some advancements made in this respect and results obtained from computer programs developed by the research group at CEERI for a gridded electron gun, depressed collector, and large-signal analysis of TWT and klystron are presented.

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

    PubMed

    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.

  16. Electronic versus traditional chest tube drainage following lobectomy: a randomized trial.

    PubMed

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

    2015-12-01

    Electronic drainage systems have shown superiority compared with traditional (water seal) drainage systems following lung resections, but the number of studies is limited. As part of a medico-technical evaluation, before change of practice to electronic drainage systems for routine thoracic surgery, we conducted a randomized controlled trial (RCT) investigating chest tube duration and length of hospitalization. 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 time for chest tube removal, as well as length of hospitalization. A total of 105 patients were randomized. We found no significant difference between the electronic group and traditional group in optimal chest tube duration (HR = 0.83; 95% CI: 0.55-1.25; P = 0.367), actual chest tube duration (HR = 0.84; 95% CI: 0.55-1.26; P = 0.397) or length of hospital stay (HR = 0.91; 95% CI: 0.59-1.39; P = 0.651). No chest tubes had to be reinserted. Presence of pleural adhesions or an incomplete fissure was a significant predictor of chest tube duration (HR = 1.72; 95% CI: 1.15-2.77; P = 0.014). 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 patients chest tubes could be removed safely on the day of surgery. © The Author 2015. Published by Oxford University Press on behalf of the European Association for Cardio-Thoracic Surgery. All rights reserved.

  17. Distinct properties underlie flavin-based electron bifurcation in a novel electron transfer flavoprotein FixAB from Rhodopseudomonas palustris

    DOE PAGES

    Duan, H. Diessel; Lubner, Carolyn E.; Tokmina-Lukaszewska, Monika; ...

    2018-02-09

    A newly-recognized third fundamental mechanism of energy conservation in biology, electron bifurcation, uses free energy from exergonic redox reactions to drive endergonic redox reactions. Flavin-based electron bifurcation furnishes low potential electrons to demanding chemical reactions such as reduction of dinitrogen to ammonia. We employed the heterodimeric flavoenzyme FixAB from the diazotrophic bacterium Rhodopseudomonas palustris to elucidate unique properties that underpin flavin-based electron bifurcation.

  18. Effects of 1- and 2-MeV electrons on photomultiplier tubes

    NASA Technical Reports Server (NTRS)

    Beatty, M. E., III; Debnam, W. J., Jr.; Meredith, B. D.

    1976-01-01

    Various types of photomultiplier tubes useful for space applications were irradiated with 1- and 2-MeV electrons at Van Allen radiation belt fluxes of 100,000 to 10 millions electrons/sq cm-sec. The increase in the dark current due to electron irradiation was observed at various bias voltages under worst-case conditions (no shielding). Results were presented in the form of dark current plotted against electron flux. All the tubes tested showed extremely large increases in dark current. Tube types 541A, 6217, 6199, and 6903 exhibited the largest increases under irradiation, whereas type 1P22 was affected the least. All the damage observed was transient. The luminescence produced in the optical window probably accounts for a large part of the dark-current increases, but there were some effects possibly due to direct irradiation of the photocathode and dynode chain.

  19. Electronic Structures of Anti-Ferromagnetic Tetraradicals: Ab Initio and Semi-Empirical Studies.

    PubMed

    Zhang, Dawei; Liu, Chungen

    2016-04-12

    The energy relationships and electronic structures of the lowest-lying spin states in several anti-ferromagnetic tetraradical model systems are studied with high-level ab initio and semi-empirical methods. The Full-CI method (FCI), the complete active space second-order perturbation theory (CASPT2), and the n-electron valence state perturbation theory (NEVPT2) are employed to obtain reference results. By comparing the energy relationships predicted from the Heisenberg and Hubbard models with ab initio benchmarks, the accuracy of the widely used Heisenberg model for anti-ferromagnetic spin-coupling in low-spin polyradicals is cautiously tested in this work. It is found that the strength of electron correlation (|U/t|) concerning anti-ferromagnetically coupled radical centers could range widely from strong to moderate correlation regimes and could become another degree of freedom besides the spin multiplicity. Accordingly, the Heisenberg-type model works well in the regime of strong correlation, which reproduces well the energy relationships along with the wave functions of all the spin states. In moderately spin-correlated tetraradicals, the results of the prototype Heisenberg model deviate severely from those of multi-reference electron correlation ab initio methods, while the extended Heisenberg model, containing four-body terms, can introduce reasonable corrections and maintains its accuracy in this condition. In the weak correlation regime, both the prototype Heisenberg model and its extended forms containing higher-order correction terms will encounter difficulties. Meanwhile, the Hubbard model shows balanced accuracy from strong to weak correlation cases and can reproduce qualitatively correct electronic structures, which makes it more suitable for the study of anti-ferromagnetic coupling in polyradical systems.

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

    NASA Astrophysics Data System (ADS)

    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.

  1. Ab Initio Analysis of Auger-Assisted Electron Transfer.

    PubMed

    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.

  2. Pulsed electron beam propagation in gases under pressure of 6.6 kPa in drift tube

    NASA Astrophysics Data System (ADS)

    Kholodnaya, G. E.; Sazonov, R. V.; Ponomarev, D. V.; Remnev, G. E.; Poloskov, A. V.

    2017-02-01

    This paper presents the results of an investigation of pulsed electron beam transport propagated in a drift tube filled with different gases (He, H2, N2, Ar, SF6, and CO2). The total pressure in the drift tube was 6.6 kPa. The experiments were carried out using a TEA-500 pulsed electron accelerator. The electron beam was propagated in the drift tube composed of two sections equipped with reverse current shunts. Under a pressure of 6.6 kPa, the maximum value of the electron beam charge closed on the walls of the drift tube was recorded when the beam was propagated in hydrogen and carbon dioxide. The minimum value of the electron beam charge closed on the walls of the drift tube was recorded for sulfur hexafluoride. The visualization of the pulsed electron beam energy losses onto the walls of the drift chamber was carried out using radiation-sensitive film.

  3. Understanding the Electronic Structure of the a-B5C:Hx-to-Metal Interface

    DTIC Science & Technology

    2016-06-01

    investigating electronic structure is optical absorption spectroscopy, where the absorbance spectrum represents a superposition of optical transitions...6201 Fort Belvoir, VA 22060-6201 T E C H N IC A L R E P O R T DTRA-TR-16-63 Understanding the Electronic Structure of the a-B5C:Hx-to...42 4.4. Electronic Structure and Charge Transport Models

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

    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.

  6. Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model.

    PubMed

    Chilkuri, Vijay Gopal; DeBeer, Serena; Neese, Frank

    2017-09-05

    Iron-sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity from simple monomers to multinuclear sites from two up to eight iron atoms. These sites include mononuclear (rubredoxins), dinuclear (ferredoxins and Rieske proteins), trinuclear (e.g., hydrogenases), and tetranuclear (various ferredoxins and high-potential iron-sulfur proteins). The electronic structure of the higher-nuclearity clusters is inherently extremely complex. Hence, it is reasonable to take a bottom-up approach in which clusters of increasing nuclearity are analyzed in terms of the properties of their lower nuclearity constituents. In the present study, the first step is taken by an in-depth analysis of mononuclear FeS systems. Two different FeS molecules with phenylthiolate and methylthiolate as ligands are studied in their oxidized and reduced forms using modern wave function-based ab initio methods. The ab initio electronic spectra and wave function are presented and analyzed in detail. The very intricate electronic structure-geometry relationship in these systems is analyzed using ab initio ligand field theory (AILFT) in conjunction with the angular overlap model (AOM) parametrization scheme. The simple AOM model is used to explain the effect of geometric variations on the electronic structure. Through a comparison of the ab initio computed UV-vis absorption spectra and the available experimental spectra, the low-energy part of the many-particle spectrum is carefully analyzed. We show ab initio calculated magnetic circular dichroism spectra and present a comparison with the experimental spectrum. Finally, AILFT parameters and the ab initio spectra are compared with those obtained experimentally to understand the effect of the increased covalency of the thiolate ligands on the electronic structure of FeS monomers.

  7. Ab initio study of the ground and excited electronic states of the methyl radical

    PubMed Central

    Zanchet, A.; Bañares, L.; Senent, M. L.; García-Vela, A.

    2016-01-01

    The ground and some excited electronic states of the methyl radical have been characterized by means of highly correlated ab intio techniques. The specific excited states investigated are those involved in the dissociation of the radical, namely the 3s and 3pz Rydberg states, and the A1 and B1 valence states crossing them, respectively. The C-H dissociative coordinate and the HCH bending angle were considered in order to generate the first two-dimensional ab initio representation of the potential surfaces of the above electronic states of CH3, along with the nonadiabatic couplings between them. Spectroscopic constants and frequencies calculated for the ground and bound excited states agree well with most of the available experimental data. Implications of the shape of the excited potential surfaces and couplings for the dissociation pathways of CH3 are discussed in the light of recent experimental results for dissociation from low-lying vibrational states of CH3. Based on the ab initio data some predictions are made regarding methyl photodissociation from higher initial vibrational states. PMID:27892569

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

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed Central

    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 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”. RESULTS 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 < 0.001) and cheaper (p = 0.04) than traditional cigarettes. Additionally, more professional videos had claims promoting e-cigarettes as better than traditional cigarettes because of their convenience—the user can smoke anywhere (p < 0.0001) and the products do not produce secondhand smoke (p < 0.001). The most frequent claim in user-generated videos was related to recreation (53%). CONCLUSIONS 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. PMID:28725876

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

    PubMed

    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 < 0.001) and cheaper (p = 0.04) than traditional cigarettes. Additionally, more professional videos had claims promoting e-cigarettes as better than traditional cigarettes because of their convenience-the user can smoke anywhere (p < 0.0001) and the products do not produce secondhand smoke (p < 0.001). The most frequent claim in user-generated videos was related to recreation (53%). 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.

  12. A reconfigurable image tube using an external electronic image readout

    NASA Astrophysics Data System (ADS)

    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.

  13. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    PubMed Central

    Xiao, H. Y.; Weber, W. J.; Zhang, Y.; Zu, X. T.; Li, S.

    2015-01-01

    The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations. PMID:25660219

  14. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study.

    PubMed

    Xiao, H Y; Weber, W J; Zhang, Y; Zu, X T; Li, S

    2015-02-09

    The response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

  15. Electron-emission characteristics of tungsten alloys: Mee 492. [No data; plasma anode tube

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Moon, H.M.

    A plasma-anode tube was constructed to investigate the electron-emission characteristics for rhenium, 1% thorium tungsten, and 2% thorium tungsten. The tube consists of cathode, anode, cesium reservoir, and three probes. Inside of tube is a rough vacuum by using a Varian liquid-nitrogen-cooled cryovalve and further vacuum by using a Varian absorption pumpt to 4 X IO/sup -5/ pa. The tube was sealed off from the vacuum pump after the cesium ampoule was broken. The entire plasma-anode tube except the cesiunm reservoir was placed in a Blue M Electric Company furnace whose door had been modified to permit viewing of themore » tube.« less

  16. A vacuum-sealed compact x-ray tube based on focused carbon nanotube field-emission electrons

    NASA Astrophysics Data System (ADS)

    Jeong, Jin-Woo; Kim, Jae-Woo; Kang, Jun-Tae; Choi, Sungyoul; Ahn, Seungjoon; Song, Yoon-Ho

    2013-03-01

    We report on a fully vacuum-sealed compact x-ray tube based on focused carbon nanotube (CNT) field-emission electrons for various radiography applications. The specially designed two-step brazing process enabled us to accomplish a good vacuum level for the stable and reliable operation of the x-ray tube without any active vacuum pump. Also, the integrated focusing electrodes in the field-emission electron gun focused electron beams from the CNT emitters onto the anode target effectively, giving a small focal spot of around 0.3 mm with a large current of above 50 mA. The active-current control through the cathode electrode of the x-ray tube led a fast digital modulation of x-ray dose with a low voltage of below 5 V. The fabricated compact x-ray tube showed a stable and reliable operation, indicating good maintenance of a vacuum level of below 5 × 10-6 Torr and the possibility of field-emission x-ray tubes in a stand-alone device without an active pumping system.

  17. Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

  18. Ab-initio study on electronic properties of rocksalt SnAs

    NASA Astrophysics Data System (ADS)

    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.

  19. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen

    2015-02-09

    In this study, the response of titanate pyrochlores (A 2Ti 2O 7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O 2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization inmore » titanate pyrochlores under laser, electron and ion irradiations.« less

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

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    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 (Hg10In90, Hg30In70,. Hg50In50, Hg70In30, and Hg90Pb10) 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.

  1. James Webb Space Telescope Mid Infra-Red Instrument Pulse-Tube Cryocooler Electronics

    NASA Technical Reports Server (NTRS)

    Harvey, D.; Flowers, T.; Liu, N.; Moore, K.; Tran, D.; Valenzuela, P.; Franklin, B.; Michaels, D.

    2013-01-01

    The latest generation of long life, space pulse-tube cryocoolers require electronics capable of controlling self-induced vibration down to a fraction of a newton and coldhead temperature with high accuracy down to a few kelvin. Other functions include engineering diagnostics, heater and valve control, telemetry and safety protection of the cryocooler subsystem against extreme environments and operational anomalies. The electronics are designed to survive the thermal, vibration, shock and radiation environment of launch and orbit, while providing a design life in excess of 10 years on-orbit. A number of our current generation high reliability radiation-hardened electronics units are in various stages of integration on several space flight payloads. This paper describes the features and performance of our latest flight electronics designed for the pulse-tube cryocooler that is the pre-cooler for a closed cycle Joule-Thomson cooler providing 6K cooling for the James Webb Space Telescope (JWST) Mid Infra-Red Instrument (MIRI). The electronics is capable of highly accurate temperature control over the temperature range from 4K to 15K. Self-induced vibration is controlled to low levels on all harmonics up to the 16th. A unique active power filter controls peak-to-peak reflected ripple current on the primary power bus to a very low level. The 9 kg unit is capable of delivering 360W continuous power to NGAS's 3-stage pulse-tube High-Capacity Cryocooler (HCC).

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

    NASA Astrophysics Data System (ADS)

    Kaushik, Meenu; Joshi, L. M.

    2016-03-01

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kaushik, Meenu, E-mail: mkceeri@gmail.com; Joshi, L. M., E-mail: lmj1953@gmail.com; Academy of Scientific and Innovative Research

    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 gunmore » has been carried out in CST and TRAK codes.« less

  4. Ab initio study of the electron energy loss function in a graphene-sapphire-graphene composite system

    NASA Astrophysics Data System (ADS)

    Despoja, Vito; Djordjević, Tijana; Karbunar, Lazar; Radović, Ivan; Mišković, Zoran L.

    2017-08-01

    The propagator of a dynamically screened Coulomb interaction W in a sandwichlike structure consisting of two graphene layers separated by a slab of Al2O3 (or vacuum) is derived from single-layer graphene response functions and by using a local dielectric function for the bulk Al2O3 . The response function of graphene is obtained using two approaches within the random phase approximation (RPA): an ab initio method that includes all electronic bands in graphene and a computationally less demanding method based on the massless Dirac fermion (MDF) approximation for the low-energy excitations of electrons in the π bands. The propagator W is used to derive an expression for the effective dielectric function of our sandwich structure, which is relevant for the reflection electron energy loss spectroscopy of its surface. Focusing on the range of frequencies from THz to mid-infrared, special attention is paid to finding an accurate optical limit in the ab initio method, where the response function is expressed in terms of a frequency-dependent conductivity of graphene. It was shown that the optical limit suffices for describing hybridization between the Dirac plasmons in graphene layers and the Fuchs-Kliewer phonons in both surfaces of the Al2O3 slab, and that the spectra obtained from both the ab initio method and the MDF approximation in the optical limit agree perfectly well for wave numbers up to about 0.1 nm-1. Going beyond the optical limit, the agreement between the full ab initio method and the MDF approximation was found to extend to wave numbers up to about 0.3 nm-1 for doped graphene layers with the Fermi energy of 0.2 eV.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in; Ahluwalia, P. K.; Thakur, Anil

    2016-05-23

    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{sub 10}In{sub 90}, Hg{sub 30}In{sub 70,.} Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30}, and Hg{sub 90}Pb{sub 10}) 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 localmore » arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.« less

  6. {bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Richardson, S.L.; Martins, J.L.

    1998-12-01

    In this paper, we report {ital ab initio} calculation of the structural and electronic properties of solid cubane (s-C{sub 8}H{sub 8}) in the local-density approximation. By using an {ital ab initio} constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter {ital a} and a bond angle {alpha} for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C{sub 8}H{sub 8} unit of basis atoms, as well as a density of states and heat of formation. {copyright} {ital 1998} {italmore » The American Physical Society}« less

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

    PubMed

    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.

  8. Ab initio quantum chemical study of electron transfer in carboranes

    NASA Astrophysics Data System (ADS)

    Pati, Ranjit; Pineda, Andrew C.; Pandey, Ravindra; Karna, Shashi P.

    2005-05-01

    The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree-Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix element, VAB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by -CH 2 groups at C-vertices, VAB strongly depends on the relative orientation of the planes containing the terminal -CH 2 groups. The predicted conformation dependence of VAB offers a molecular mechanism to control ET between two active centers in molecular systems.

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

    PubMed

    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.

  10. Electronic states of Zn2 - Ab initio calculations of a prototype for Hg2

    NASA Technical Reports Server (NTRS)

    Hay, P. J.; Dunning, T. H., Jr.; Raffenetti, R. C.

    1976-01-01

    The electronic states of Zn2 are investigated by ab initio polarization configuration-interaction calculations. Molecular states dissociating to Zn(1S) + Zn(1S, 3P, 1P) and Zn(3P) + Zn(3P) are treated. Important effects from states arising from Zn(+)(25) + Zn(-)(2P) are found in the potential-energy curves and electronic-transition moments. A model calculation for Hg2 based on the Zn2 curves and including spin-orbit coupling leads to a new interpretation of the emission bands in Hg vapor.

  11. Ab initio conformational analysis of N-formyl ?-alanine amide including electron correlation

    NASA Astrophysics Data System (ADS)

    Yu, Ching-Hsing; Norman, Mya A.; Schäfer, Lothar; Ramek, Michael; Peeters, Anik; van Alsenoy, Christian

    2001-06-01

    The conformational properties of N-formyl L-alanine amide (ALA) were investigated using RMP2/6-311G∗∗ ab initio gradient geometry optimization. One hundred forty four structures of ALA were optimized at 30° grid points in its φ(N-C(α)), ψ(C(α)-C‧) conformational space. Using cubic spline functions, the grid structures were then used to construct analytical representations of complete surfaces, in φ,ψ-space, of bond lengths, bond angles, torsional sensitivity and electrostatic atomic charges. Analyses show that, in agreement with previous studies, the right-handed helical conformation, αR, is not a local energy minimum of the potential energy surface of ALA. Comparisons with protein crystallographic data show that the characteristic differences between geometrical trends in dipeptides and proteins, previously found for ab initio dipeptide structures obtained without electron correlation, are also found in the electron-correlated geometries. In contrast to generally accepted features of force fields used in empirical molecular modeling, partial atomic charges obtained by the CHELPG method are found to be not constant, but to vary significantly throughout the φ,ψ-space. By comparing RHF and MP2 structures, the effects of dispersion forces on ALA were studied, revealing molecular contractions for those conformations, in which small adjustments of torsional angles entail large changes in non-bonded distances.

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

    PubMed

    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

    2015-10-14

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. Three-Dimensional Electron Optics Model Developed for Traveling-Wave Tubes

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2000-01-01

    A three-dimensional traveling-wave tube (TWT) electron beam optics model including periodic permanent magnet (PPM) focusing has been developed at the NASA Glenn Research Center at Lewis Field. This accurate model allows a TWT designer to develop a focusing structure while reducing the expensive and time-consuming task of building the TWT and hot-testing it (with the electron beam). In addition, the model allows, for the first time, an investigation of the effect on TWT operation of the important azimuthally asymmetric features of the focusing stack. The TWT is a vacuum device that amplifies signals by transferring energy from an electron beam to a radiofrequency (RF) signal. A critically important component is the focusing structure, which keeps the electron beam from diverging and intercepting the RF slow wave circuit. Such an interception can result in excessive circuit heating and decreased efficiency, whereas excessive growth in the beam diameter can lead to backward wave oscillations and premature saturation, indicating a serious reduction in tube performance. The most commonly used focusing structure is the PPM stack, which consists of a sequence of cylindrical iron pole pieces and opposite-polarity magnets. Typically, two-dimensional electron optics codes are used in the design of magnetic focusing devices. In general, these codes track the beam from the gun downstream by solving equations of motion for the electron beam in static-electric and magnetic fields in an azimuthally symmetric structure. Because these two-dimensional codes cannot adequately simulate a number of important effects, the simulation code MAFIA (solution of Maxwell's equations by the Finite-Integration-Algorithm) was used at Glenn to develop a three-dimensional electron optics model. First, a PPM stack was modeled in three dimensions. Then, the fields obtained using the magnetostatic solver were loaded into a particle-in-cell solver where the fully three-dimensional behavior of the beam

  17. Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

    NASA Astrophysics Data System (ADS)

    Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

    1997-07-01

    Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

  18. Ab initio calculation of the electronic absorption spectrum of liquid water

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt

    2014-04-28

    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 inmore » 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.« less

  19. Ab initio calculation of the electronic absorption spectrum of liquid water

    NASA Astrophysics Data System (ADS)

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

    2014-04-01

    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.

  20. Towards an ab-initio treatment of nonlocal electronic correlations with dynamical vertex approximation

    NASA Astrophysics Data System (ADS)

    Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten

    Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.

  1. The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Huo, Winifred (Technical Monitor)

    1998-01-01

    We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions,

  2. The Opacity of TiO from a Coupled Electronic State Calculation Parameterized by ab initio and Experimental Data

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Huo, Winifred (Technical Monitor)

    1998-01-01

    We have carried out ab initio electronic structure calculations of the spin-orbit and rotation-orbit couplings among the 14 lowest electronic states of TiO and used them to predict ro-vibrational energy levels. We report on the qualitative results as well as our progress in optimizing our Hamiltonian parameters in order to improve agreement with experimental line positions.

  3. Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Head-Gordon, Martin; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

  4. Ultra-fast framing camera tube

    DOEpatents

    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.

  5. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    NASA Astrophysics Data System (ADS)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

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

    NASA Astrophysics Data System (ADS)

    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.

  7. CCD Observation of STF1169AB

    NASA Astrophysics Data System (ADS)

    Newton, Colette; Anderson, David; Morales, Robin; Gerow, Thomas; Ramirez, Brandon; Whipp, Paul; Rowe, David; Freed, Rachel; Genet, Russell

    2018-01-01

    Binary star system STF1169AB was observed on April 9th, 2017 using the 17-inch Corrected Dall-Kirkham, Optical Tube Assembly Astrograph Telescope at the Sierra Remote Observatory. Ten images were taken using a Charge-Coupled Device, allowing position angle and separation to be calculated to within 1.2% standard error. The position angle was recorded as 14.95 degrees and the separation as 20.73 arc seconds.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Holst, Bastian; French, Martin; Redmer, Ronald

    2011-06-15

    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.

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

    PubMed

    van Genderen, E; Clabbers, M T B; Das, P P; Stewart, A; Nederlof, I; Barentsen, K C; Portillo, Q; Pannu, N S; Nicolopoulos, S; Gruene, T; Abrahams, J P

    2016-03-01

    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(-) Å(-2) s(-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).

  10. Electronic structure calculations of PbS quantum rods and tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pimachev, Artem; Dahnovsky, Yuri, E-mail: yurid@uwyo.edu

    2014-01-28

    We study absorption spectra, optical and HOMO-LUMO gaps, and the density of states for PbS quantum rods (QRs) and tubes (QTs). We find some similarities and also differences in QR and QT properties. For both QRs and QTs, the optical and HOMO-LUMO gaps reach the plateaus for small lengths. We find that tubes are as stable as rods. The optical spectra exhibit a peak that can be due to the electron-hole interaction or be a prototype of an S{sub e}–S{sub h} transition in the effective mass approximation. We also calculate the density of states by the density functional theory (DFT)more » and time-dependent density functional theory (TDDFT) methods. The TDDFT density of states function is shifted towards the red side by 0.5 eV indicating the strong e-h interaction.« less

  11. Literature search for ceramic vacuum tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cannon, W.

    1977-01-12

    The NTIS and Engineering Index files were searched for citations relating to Ceramic and/or Metal Electron Tubes and High Temperature Electronics. A total of 24 citations were found relating directly to ceramic tubes and 24 to high temperature electronics. A search for electron tubes in general was examined for high temperature applications and 39 were obtained. Computer printouts of the abstracts are included in appendices. (MHR)

  12. Ab initio study on electronically excited states of lithium isocyanide, LiNC

    NASA Astrophysics Data System (ADS)

    Yasumatsu, Hisato; Jeung, Gwang-Hi

    2014-01-01

    The electronically excited states of the lithium isocyanide molecule, LiNC, were studied by means of ab initio calculations. The bonding nature of LiNC up to ∼10 eV is discussed on the basis of the potential energy surfaces according to the interaction between the ion-pair and covalent states. The ion-pair states are described by Coulomb attractive interaction in the long distance range, while the covalent ones are almost repulsive or bound with a very shallow potential dent. These two states interact each other to form adiabatic potential energy surfaces with non-monotonic change in the potential energy with the internuclear distance.

  13. Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

    2014-09-14

    We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

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

    PubMed Central

    van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.

    2016-01-01

    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− Å−2 s−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). PMID:26919375

  15. A Toolbox for Ab Initio 3-D Reconstructions in Single-particle Electron Microscopy

    PubMed Central

    Voss, Neil R; Lyumkis, Dmitry; Cheng, Anchi; Lau, Pick-Wei; Mulder, Anke; Lander, Gabriel C; Brignole, Edward J; Fellmann, Denis; Irving, Christopher; Jacovetty, Erica L; Leung, Albert; Pulokas, James; Quispe, Joel D; Winkler, Hanspeter; Yoshioka, Craig; Carragher, Bridget; Potter, Clinton S

    2010-01-01

    Structure determination of a novel macromolecular complex via single-particle electron microscopy depends upon overcoming the challenge of establishing a reliable 3-D reconstruction using only 2-D images. There are a variety of strategies that deal with this issue, but not all of them are readily accessible and straightforward to use. We have developed a “toolbox” of ab initio reconstruction techniques that provide several options for calculating 3-D volumes in an easily managed and tightly controlled work-flow that adheres to standard conventions and formats. This toolbox is designed to streamline the reconstruction process by removing the necessity for bookkeeping, while facilitating transparent data transfer between different software packages. It currently includes procedures for calculating ab initio reconstructions via random or orthogonal tilt geometry, tomograms, and common lines, all of which have been tested using the 50S ribosomal subunit. Our goal is that the accessibility of multiple independent reconstruction algorithms via this toolbox will improve the ease with which models can be generated, and provide a means of evaluating the confidence and reliability of the final reconstructed map. PMID:20018246

  16. ABO Mistyping of cis-AB Blood Group by the Automated Microplate Technique.

    PubMed

    Chun, Sejong; Ryu, Mi Ra; Cha, Seung-Yeon; Seo, Ji-Young; Cho, Duck

    2018-01-01

    The cis -AB phenotype, although rare, is the relatively most frequent of ABO subgroups in Koreans. To prevent ABO mistyping of cis -AB samples, our hospital has applied a combination of the manual tile method with automated devices. Herein, we report cases of ABO mistyping detected by the combination testing system. Cases that showed discrepant results by automated devices and the manual tile method were evaluated. These samples were also tested by the standard tube method. The automated devices used in this study were a QWALYS-3 and Galileo NEO. Exons 6 and 7 of the ABO gene were sequenced. 13 cases that had the cis -AB allele showed results suggestive of the cis -AB subgroup by manual methods, but were interpreted as AB by either automated device. This happened in 87.5% of these cases by QWALYS-3 and 70.0% by Galileo NEO. Genotyping results showed that 12 cases were ABO*cis-AB01/ABO*O01 or ABO*cis-AB01/ABO*O02 , and one case was ABO*cis-AB01/ ABO*A102. Cis -AB samples were mistyped as AB by the automated microplate technique in some cases. We suggest that the manual tile method can be a simple supplemental test for the detection of the cis -AB phenotype, especially in countries with relatively high cis- AB prevalence.

  17. Dielectric properties of graphene/MoS2 heterostructures from ab initio calculations and electron energy-loss experiments

    NASA Astrophysics Data System (ADS)

    Mohn, Michael J.; Hambach, Ralf; Wachsmuth, Philipp; Giorgetti, Christine; Kaiser, Ute

    2018-06-01

    High-energy electronic excitations of graphene and MoS2 heterostructures are investigated by momentum-resolved electron energy-loss spectroscopy in the range of 1 to 35 eV. The interplay of excitations on different sheets is understood in terms of long-range Coulomb interactions and is simulated using a combination of ab initio and dielectric model calculations. In particular, the layered electron-gas model is extended to thick layers by including the spatial dependence of the dielectric response in the direction perpendicular to the sheets. We apply this model to the case of graphene/MoS2/graphene heterostructures and discuss the possibility of extracting the dielectric properties of an encapsulated monolayer from measurements of the entire stack.

  18. Creating Two-Dimensional Electron Gas in Polar/Polar Perovskite Oxide Heterostructures: First-Principles Characterization of LaAlO3/A(+)B(5+)O3.

    PubMed

    Wang, Yaqin; Tang, Wu; Cheng, Jianli; Behtash, Maziar; Yang, Kesong

    2016-06-01

    By using first-principles electronic structure calculations, we explored the possibility of producing two-dimensional electron gas (2DEG) at the polar/polar (LaO)(+)/(BO2)(+) interface in the LaAlO3/A(+)B(5+)O3 (A = Na and K, B = Nb and Ta) heterostructures (HS). Unlike the prototype polar/nonpolar LaAlO3/SrTiO3 HS system where there exists a least film thickness of four LaAlO3 unit cells to have an insulator-to-metal transition, we found that the polar/polar LaAlO3/A(+)B(5+)O3 HS systems are intrinsically conducting at their interfaces without an insulator-to-metal transition. The interfacial charge carrier densities of these polar/polar HS systems are on the order of 10(14) cm(-2), much larger than that of the LaAlO3/SrTiO3 system. This is mainly attributed to two donor layers, i.e., (LaO)(+) and (BO2)(+) (B = Nb and Ta), in the polar/polar LaAlO3/A(+)B(5+)O3 systems, while only one (LaO)(+) donor layer in the polar/nonpolar LaAlO3/SrTiO3 system. In addition, it is expected that, due to less localized Nb 4d and Ta 5d orbitals with respect to Ti 3d orbitals, these LaAlO3/A(+)B(5+)O3 HS systems can exhibit potentially higher electron mobility because of their smaller electron effective mass than that in the LaAlO3/SrTiO3 system. Our results demonstrate that the electronic reconstruction at the polar/polar interface could be an alternative way to produce superior 2DEG in the perovskite-oxide-based HS systems.

  19. Unified theory of quantized electrons, phonons, and photons out of equilibrium: A simplified ab initio approach based on the generalized Baym-Kadanoff ansatz

    NASA Astrophysics Data System (ADS)

    de Melo, Pedro Miguel M. C.; Marini, Andrea

    2016-04-01

    We present a full ab initio description of the coupled out-of-equilibrium dynamics of photons, phonons, and electrons. In the present approach, the quantized nature of the electromagnetic field as well as of the nuclear oscillations is fully taken into account. The result is a set of integrodifferential equations, written on the Keldysh contour, for the Green's functions of electrons, phonons, and photons where the different kinds of interactions are merged together. We then concentrate on the electronic dynamics in order to reduce the problem to a computationally feasible approach. By using the generalized Baym-Kadanoff ansatz and the completed collision approximation, we introduce a series of efficient but controllable approximations. In this way, we reduce all equations to a set of decoupled equations for the density matrix that describe all kinds of static and dynamical correlations. The final result is a coherent, general, and inclusive scheme to calculate several physical quantities: carrier dynamics, transient photoabsorption, and light emission, all of which include, at the same time, electron-electron, electron-phonon, and electron-photon interactions. We further discuss how all these observables can be easily calculated within the present scheme using a fully atomistic ab initio approach.

  20. Evaluation of the basic propertied of the novel 1.5 in. size PMTs from Hamamatsu Photonics and Electron Tubes Enterprises

    NASA Astrophysics Data System (ADS)

    Toyama, T.; Hanabata, Y.; Hose, J.; Menzel, U.; Mirzoyan, R.; Nakajima, D.; Takahashi, M.; Teshima, M.; Yamamoto, T.

    2015-07-01

    Currently the standard light sensors for Imaging Atmospheric Cherenkov Telescopes are the classical photo multiplier tubes that are using bialkali photocathodes. About 8 years ago we initiated an improvement program with the Photo Multiplier Tube manufacturers Hamamatsu in Japan, Electron Tubes Enterprises in England and Photonis in France for the needs of Imaging Atmospheric Cherenkov Telescopes. As a result, after about 40 years of "stagnation" of the peak Quantum Efficiency on the level of 25-27%, new PMTs appeared with a peak QE of 35%. These have got the name "super-bialkali". The second significant upgrade has happened very recently, as a result of a dedicated improvement program for the candidate PMT for Cherenkov Telescope Array. The latter is going to be the next generation major instrument in the field of very high energy gamma astrophysics and will consist of over 100 telescopes of three different sizes of 23 m, 12 m and 4-7 m. Now PMTs with average peak Quantum Efficiency of approximately 40% became available. Also, the photo electron collection efficiency of the previous generation PMTs of 80-90% has been enhanced towards 95-98% for the new ones. The after-pulsing of novel PMTs has been reduced towards the level of 0.02% for the set threshold of 4 photo electrons. Hamamatsu produced the PMT R-12992-100 as the final version for Cherenkov Telescope Array project. Electron Tubes produced the latest PMT D569/3SA as intermediate version and will produce the final version in 2015. We will report on the PMT development work by the companies Electron Tubes Enterprises and Hamamatsu Photonics K.K., show the achieved results and the current status.

  1. A Simple ab initio Model for the Hydrated Electron that Matches Experiment

    PubMed Central

    Kumar, Anil; Walker, Jonathan A.; Bartels, David M.; Sevilla, Michael D.

    2015-01-01

    Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron has been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy zero “Kelvin” structure found for any 4-water (or larger) anion cluster, at any post-Hartree-Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (UMJ: Uhlig, Marsalek, and Jungwirth, Journal of Physical Chemistry Letters 2012, 3, 3071-5), with four OH bonds oriented toward the maximum charge density in a small central “void”. The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first time we also successfully calculate the EPR g-factor and (low temperature ice) hyperfine couplings. The simple tetrahedral anion cluster model conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron. PMID:26275103

  2. Sizing-tube-fin space radiators

    NASA Technical Reports Server (NTRS)

    Peoples, J. A.

    1978-01-01

    Temperature and size considerations of the tube fin space radiator were characterized by charts and equations. An approach of accurately assessing rejection capability commensurate with a phase A/B level output is reviewed. A computer program, based on Mackey's equations, is also presented which sizes the rejection area for a given thermal load. The program also handles the flow and thermal considerations of the film coefficient.

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

    PubMed

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Genderen, E. van; Clabbers, M. T. B.; Center for Cellular Imaging and NanoAnalytics

    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 roommore » 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)« less

  5. Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches.

    PubMed

    Mills, Jeffrey D; Ben-Nun, Michal; Rollin, Kyle; Bromley, Michael W J; Li, Jiabo; Hinde, Robert J; Winstead, Carl L; Sheehy, Jeffrey A; Boatz, Jerry A; Langhoff, Peter W

    2016-08-25

    Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe here a universal quantum-mechanical approach to calculations of the electronic energy surfaces of both small molecules and large aggregates on a common basis which can include such electronic attributes, and which also seems well-suited to adaptation in ab initio molecular-dynamics applications. In contrast to the more familiar orbital-product-based methodologies employed in traditional small-molecule computational quantum chemistry, the present approach is based on an "ex-post-facto" method in which Hamiltonian matrices are evaluated prior to wave function antisymmetrization, implemented here in the support of a Hilbert space of orthonormal products of many-electron atomic spectral eigenstates familiar from the van der Waals theory of long-range interactions. The general theory in its various forms incorporates the early semiempirical atoms- and diatomics-in-molecules approaches of Moffitt, Ellison, Tully, Kuntz, and others in a comprehensive mathematical setting, and generalizes the developments of Eisenschitz, London, Claverie, and others addressing electron permutation symmetry adaptation issues, completing these early attempts to treat van der Waals and chemical forces on a common basis. Exact expressions are obtained for molecular Hamiltonian matrices and for associated energy eigenvalues as sums of separate atomic and interaction-energy terms, similar in this respect to the forms of classical force fields. The latter representation is seen to also provide a long-missing general definition of the energies of individual atoms and of their interactions within molecules and matter free from subjective additional constraints. A computer code suite is described for calculations of the many-electron atomic eigenspectra and

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

    NASA Astrophysics Data System (ADS)

    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

  7. Intagliated phosphor screen image tube project

    NASA Technical Reports Server (NTRS)

    Hertzel, R. J.

    1982-01-01

    The production and evaluation of a magnetic focus image tube for astronomical photography that has an intagliated phosphor screen is described. The modulation transfer function of such a tube was measured by electronic means and by film tests, and the results compared with tubes of more conventional construction. The physical properties of the image tube and film combination, the analytical model of the optical interface, and the salient features of the intagliated screen tube are described. The results of electronic MTF tests of the intagliated image tube and of the densitometry of the tube and film test samples are presented. It is concluded that the intagliated screen is a help, but that the thickness of the photographic film is also important.

  8. Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism

    DOE PAGES

    Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; ...

    2015-06-29

    NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP +. The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. In this paper, activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H 2more » formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the ΔnfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the ΔnfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH:ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. Importance: Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One

  9. Analysis of the chemiluminescence from electronically excited lead oxide generated in a flow tube reactor

    NASA Astrophysics Data System (ADS)

    Dorko, E. A.; Glessner, J. W.; Ritchey, C. M.; Rutger, L. L.; Pow, J. J.; Brasure, L. D.; Duray, J. P.; Snyder, S. R.

    1986-03-01

    The chemiluminescence from electronically excited lead oxide formed during the reaction between lead vapor and either 3Σ O 2 or 1Δ O 2 has been studied. The reactions were accomplished in a flow tube reactor. A microwave discharge was used to generate 1Δ O 2. The vibronic spectrum was analyzed and the band head assignments were used in a linear least-squares calculation to obtain the vibronic molecular constants for the X, a, b, A, B, C, C', D, and E electronic states of lead oxide. Based on these and other molecular constants, Franck-Condon factors were calculated for the transitions to the ground state and also for the A-a and D-a transitions. Evidence was presented to support a kinetic analysis of the mechanism leading to chemiluminescence under the experimental conditions encountered in the flow tube reactor. Mechanisms presented earlier were verified by the present data.

  10. Modeling study of the ABS relay valve

    NASA Astrophysics Data System (ADS)

    Lei, Ming; Lin, Min; Guo, Bin; Luo, Zai; Xu, Weidong

    2011-05-01

    The ABS (anti-lock braking system) relay valve is the key component of anti-lock braking system in most commercial vehicles such as trucks, tractor-trailers, etc. In this paper, structure of ABS relay valve and its work theory were analyzed. Then a mathematical model of ABS relay valve, which was investigated by dividing into electronic part, magnetic part, pneumatic part and mechanical part, was set up. The displacement of spools and the response of pressure increasing, holding, releasing of ABS relay valve were simulated and analyzed under conditions of control pressure 500 KPa, braking pressure 600 KPa, atmospheric pressure 100 KPa and air temperature 310 K. Thisarticle provides reliable theory for improving the performance and efficiency of anti-lock braking system of vehicles.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  13. Bicanonical ab Initio Molecular Dynamics for Open Systems.

    PubMed

    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.

  14. Bacterial Biofilms in Jones Tubes.

    PubMed

    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.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  19. Flat-panel detector, CCD cameras, and electron-beam-tube-based video for use in portal imaging

    NASA Astrophysics Data System (ADS)

    Roehrig, Hans; Tang, Chuankun; Cheng, Chee-Way; Dallas, William J.

    1998-07-01

    This paper provides a comparison of some imaging parameters of four portal imaging systems at 6 MV: a flat panel detector, two CCD cameras and an electron beam tube based video camera. Measurements were made of signal and noise and consequently of signal-to-noise per pixel as a function of the exposure. All systems have a linear response with respect to exposure, and with the exception of the electron beam tube based video camera, the noise is proportional to the square-root of the exposure, indicating photon-noise limitation. The flat-panel detector has a signal-to-noise ratio, which is higher than that observed with both CCD-Cameras or with the electron beam tube based video camera. This is expected because most portal imaging systems using optical coupling with a lens exhibit severe quantum-sinks. The measurements of signal-and noise were complemented by images of a Las Vegas-type aluminum contrast detail phantom, located at the ISO-Center. These images were generated at an exposure of 1 MU. The flat-panel detector permits detection of Aluminum holes of 1.2 mm diameter and 1.6 mm depth, indicating the best signal-to-noise ratio. The CCD-cameras rank second and third in signal-to- noise ratio, permitting detection of Aluminum-holes of 1.2 mm diameter and 2.2 mm depth (CCD_1) and of 1.2 mm diameter and 3.2 mm depth (CCD_2) respectively, while the electron beam tube based video camera permits detection of only a hole of 1.2 mm diameter and 4.6 mm depth. Rank Order Filtering was applied to the raw images from the CCD-based systems in order to remove the direct hits. These are camera responses to scattered x-ray photons which interact directly with the CCD of the CCD-Camera and generate 'Salt and Pepper type noise,' which interferes severely with attempts to determine accurate estimates of the image noise. The paper also presents data on the metal-phosphor's photon gain (the number of light-photons per interacting x-ray photon).

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

    PubMed

    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.

  1. 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.

    PubMed

    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.

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

    PubMed

    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.

  3. Diffusion in liquid Germanium using ab initio molecular dynamics

    NASA Astrophysics Data System (ADS)

    Kulkarni, R. V.; Aulbur, W. G.; Stroud, D.

    1996-03-01

    We describe the results of calculations of the self-diffusion constant of liquid Ge over a range of temperatures. The calculations are carried out using an ab initio molecular dynamics scheme which combines an LDA model for the electronic structure with the Bachelet-Hamann-Schlüter norm-conserving pseudopotentials^1. The energies associated with electronic degrees of freedom are minimized using the Williams-Soler algorithm, and ionic moves are carried out using the Verlet algorithm. We use an energy cutoff of 10 Ry, which is sufficient to give results for the lattice constant and bulk modulus of crystalline Ge to within 1% and 12% of experiment. The program output includes not only the self-diffusion constant but also the structure factor, electronic density of states, and low-frequency electrical conductivity. We will compare our results with other ab initio and semi-empirical calculations, and discuss extension to impurity diffusion. ^1 We use the ab initio molecular dynamics code fhi94md, developed at 1cm the Fritz-Haber Institute, Berlin. ^2 Work supported by NASA, Grant NAG3-1437.

  4. Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

    DOE PAGES

    Dornheim, Tobias; Groth, Simon; Sjostrom, Travis; ...

    2016-10-07

    Here we perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N = 1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F xc of the macroscopic electron gas withmore » an unprecedented accuracy of | Δ V | / | V | , | Δ F xc | / | F | xc ~ 10 $-$3. Finally, a comparison of our new data to the recent parametrization of F xc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.« less

  5. Mining data on usage of electronic nicotine delivery systems (ENDS) from YouTube videos.

    PubMed

    Hua, My; Yip, Henry; Talbot, Prue

    2013-03-01

    The objective was to analyse and compare puff and exhalation duration for individuals using electronic nicotine delivery systems (ENDS) and conventional cigarettes in YouTube videos. Video data from YouTube videos were analysed to quantify puff duration and exhalation duration during use of conventional tobacco-containing cigarettes and ENDS. For ENDS, comparisons were also made between 'advertisers' and 'non-advertisers', genders, brands of ENDS, and models of ENDS within one brand. Puff duration (mean =2.4 s) for conventional smokers in YouTube videos (N=9) agreed well with prior publications. Puff duration was significantly longer for ENDS users (mean =4.3 s) (N = 64) than for conventional cigarette users, and puff duration varied significantly among ENDS brands. For ENDS users, puff duration and exhalation duration were not significantly affected by 'advertiser' status, gender or variation in models within a brand. Men outnumbered women by about 5:1, and most users were between 19 and 35 years of age. YouTube videos provide a valuable resource for studying ENDS usage. Longer puff duration may help ENDS users compensate for the apparently poor delivery of nicotine from ENDS. As with conventional cigarette smoking, ENDS users showed a large variation in puff duration (range =1.9-8.3 s). ENDS puff duration should be considered when designing laboratory and clinical trials and in developing a standard protocol for evaluating ENDS performance.

  6. Ab Initio Studies of Halogen and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  9. Influence of particle shedding from silicone tubing on antibody stability.

    PubMed

    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.

  10. Ab-initio Electronic, Transport and Related Properties of Zinc Blende Boron Arsenide (zb-BAs)

    NASA Astrophysics Data System (ADS)

    Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Bagayoko, Diola

    We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide (zb-BAs). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our computational technique follows the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin. Our results include electronic energy bands, densities of states, and effective masses. We explain the agreement between these findings, including the indirect band gap, and available, corresponding, experimental ones. This work confirms the capability of DFT to describe accurately properties of materials, provided the computations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)]. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  11. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos.

    PubMed

    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

  12. 100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

    PubMed Central

    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

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  15. THE TOPOLOGY OF CANONICAL FLUX TUBES IN FLARED JET GEOMETRY

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lavine, Eric Sander; You, Setthivoine, E-mail: Slavine2@uw.edu, E-mail: syou@aa.washington.edu

    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 andmore » 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.« less

  16. A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate

    NASA Astrophysics Data System (ADS)

    Van Der Geest, A. G.; Lu, Z.; Lusk, M. T.; Dunn, M. L.

    2011-04-01

    Single-wall nanotubes can adhere to planar surfaces via van der Waals forces, and this causes the tubes to deform. We use classical molecular dynamics to estimate this deformation and density functional theory to quantify its impact on electronic band structure. For (n,0) tubes, adhesion causes the maximum bandgap to rise more rapidly with diameter, but the value of the maximum is not affected. The influence of adhesion forces on bandgap was found to correlate with that associated with lateral, uniaxial compression for moderate values of adhesion energy and compressive distortion.

  17. Automatic arc welding of propulsion system tubing in close proximity to sensitive electronic devices

    NASA Technical Reports Server (NTRS)

    Lumsden, J. M.; Whittlesey, A. C.

    1981-01-01

    The planned final assembly of the Galileo spacecraft propulsion system tubing, which involves welding in close proximity to sensitive electronics, raised significant concerns about the effects of electromagnetic coupling of weld energy on CMOS and other sensitive integrated circuits. A test program was established to assess the potential of an orbital arc welder and an RF-induction brazing machine to damage sensitive electronic equipment. Test parameters were varied to assess the effectiveness of typical transient suppression practices such as grounding, bonding, and shielding. A technique was developed to calibrate the hazard levels at the victim-circuit location; this technique is described along with the results and conclusions of the test program.

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

    PubMed

    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

    2018-07-01

    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.

  19. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

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

    NASA Astrophysics Data System (ADS)

    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.

  1. QUANTIZING TUBE

    DOEpatents

    Jensen, A.S.; Gray, G.W.

    1958-07-01

    Beam deflection tubes are described for use in switching or pulse amplitude analysis. The salient features of the invention reside in the target arrangement whereby outputs are obtained from a plurality of collector electrodes each correspondlng with a non-overlapping range of amplitudes of the input sigmal. The tube is provded with mcans for deflecting the electron beam a1ong a line in accordance with the amplitude of an input signal. The target structure consists of a first dymode positioned in the path of the beam wlth slots spaced a1ong thc deflection line, and a second dymode posltioned behind the first dainode. When the beam strikes the solid portions along the length of the first dymode the excited electrons are multiplied and collected in separate collector electrodes spaced along the beam line. Similarly, the electrons excited when the beam strikes the second dynode are multiplied and collected in separate electrodes spaced along the length of the second dyode.

  2. CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

    PubMed

    Calvello, Simone; Piccardo, Matteo; Rao, Shashank Vittal; Soncini, Alessandro

    2018-03-05

    We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies. After describing the main features of the new code, we compare its efficiency with the current state-of-the-art ab initio strategy to determine crystal field levels and properties, and show that our methodology, as implemented in Ceres, represents a more time-efficient computational strategy for the evaluation of the magnetic properties of lanthanide complexes, also allowing a full representation of non-perturbative spin-orbit coupling effects. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  3. Linear electro-optic effect in semiconductors: Ab initio description of the electronic contribution

    NASA Astrophysics Data System (ADS)

    Prussel, Lucie; Véniard, Valérie

    2018-05-01

    We propose an ab initio framework to derive the electronic part of the second-order susceptibility tensor for the electro-optic effect in bulk semiconductors. We find a general expression for χ(2 ) evaluated within time-dependent density-functional theory, including explicitly the band-gap corrections at the level of the scissors approximation. Excitonic effects are accounted for, on the basis of a simple scalar approximation. We apply our formalism to the computation of the electro-optic susceptibilities for several semiconductors, such as GaAs, GaN, and SiC. Taking into account the ionic contribution according to the Faust-Henry coefficient, we obtain a good agreement with experimental results. Finally, using different types of strain to break centrosymmetry, we show that high electro-optic coefficients can be obtained in bulk silicon for a large range of frequencies.

  4. Selective sequential separation of ABS/HIPS and PVC from automobile and electronic waste shredder residue by hybrid nano-Fe/Ca/CaO assisted ozonisation process.

    PubMed

    Mallampati, Srinivasa Reddy; Lee, Byoung Ho; Mitoma, Yoshiharu; Simion, Cristian

    2017-02-01

    The separation of plastics containing brominated flame retardants (BFR) like (acrylonitrile-butadiene-styrene (ABS), high-impact polystyrene (HIPS), and polyvinyl chloride (PVC)) from automobile and electronic waste shredder residue (ASR/ESR) are a major concern for thermal recycling. In laboratory scale tests using a hybrid nano-Fe/Ca/CaO assisted ozonation treatment has been found to selectively hydrophilize the surface of ABS/HIPS and PVC plastics, enhancing ABS wettability and thereby promoting its separation from ASR/ESR by means of froth flotation. The water contact angles, of ABS/HIPS and PVC decreased, about 18.7°, 18.3°, and 17.9° in ASR and about 21.2°, 20.7°, and 20.0° in ESR respectively. SEM-EDS, FT-IR, and XPS analyses demonstrated a marked decrease in [Cl] and a significant increase in the number of hydrophilic groups, such as CO, CO, and (CO)O, on the PVC or ABS surface. Under froth flotation conditions at 50rpm, about 99.1% of combined fraction of ABS/HIPS in ASR samples and 99.6% of ABS/HIPS in ESR samples were separated as settled fraction. After separation, the purity of the recovered combined ABS/HIPS fraction was 96.5% and 97.6% in ASR and ESR samples respectively. Furthermore, at 150rpm a 100% PVC separation in the settled fraction, with 98% and 99% purity in ASR and ESR plastics, respectively. Total recovery of non-ABS/HIPS and PVC plastics reached nearly 100% in the floating fraction. Further, this process improved the quality of recycled ASR/ESR plastics by removing surface contaminants or impurities. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Electronic Power Conditioner for Ku-band Travelling Wave Tube

    NASA Astrophysics Data System (ADS)

    Kowstubha, Palle; Krishnaveni, K.; Ramesh Reddy, K.

    2017-04-01

    A highly sophisticated regulated power supply is known as electronic power conditioner (EPC) is required to energise travelling wave tubes (TWTs), which are used as RF signal amplifiers in satellite payloads. The assembly consisting of TWT and EPC together is known as travelling wave tube amplifier (TWTA). EPC is used to provide isolated and conditioned voltage rails with tight regulation to various electrodes of TWT and makes its RF performance independent of solar bus variations which are caused due to varying conditions of eclipse and sunlit. The payload mass and their power consumption is mainly due to the existence of TWTAs that represent about 35 % of total mass and about 70-90 % (based on the type of satellite application) of overall dc power consumption. This situation ensures a continuous improvement in the design of TWTAs and their associated EPCs to realize more efficient and light products. Critical technologies involved in EPCs are design and configuration, closed loop regulation, component and material selection, energy limiting of high voltage (HV) outputs and potting of HV card etc. This work addresses some of these critical technologies evolved in realizing and testing the state of art of EPC and it focuses on the design of HV supply with a HV and high power capability, up to 6 kV and 170 WRF, respectively required for a space TWTA. Finally, an experimental prototype of EPC with a dc power of 320 W provides different voltages required by Ku-band TWT in open loop configuration.

  6. Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime

    NASA Astrophysics Data System (ADS)

    Ogitsu, T.; Fernandez-Pañella, A.; Hamel, S.; Correa, A. A.; Prendergast, D.; Pemmaraju, C. D.; Ping, Y.

    2018-06-01

    The spatiotemporal electron and ion relaxation dynamics of iron induced by femtosecond laser pulses was studied using a one-dimensional two-temperature model (1D-TTM) where electron and ion temperature-dependent thermophysical parameters such as specific heat (C ), electron-phonon coupling (G ), and thermal conductivity (K ) were calculated with ab initio density-functional-theory (DFT) simulations. Based on the simulated time evolutions of electron and ion temperature distributions [Te(x ,t ) and Ti(x ,t ) ], the time evolution of x-ray absorption near-edge spectroscopy (XANES) was calculated and compared with experimental results reported by Fernandez-Pañella et al., where the slope of XANES spectrum at the onset of absorption (s ) was used due to its excellent sensitivity to the electron temperature. Our results indicate that the ion temperature dependence on G and C , which is largely neglected in the past studies, is very important for studying the nonequilibrium electron-ion relaxation dynamics of iron in warm dense matter (WDM) conditions. It is also shown that the 1 /s behavior becomes very sensitive to the thermal gradient profile, in other words, to the values of K in a TTM simulation, for target thickness of about two to four times the mean free path of conduction electrons. Our approach based on 1D-TTM and XANES simulations can be used to determine the optimal combination of target geometry and laser fluence for a given target material, which will enable us to tightly constrain the thermophysical parameters under electron-ion nonequilibrium WDM conditions.

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Complex magnetism of lanthanide intermetallics and the role of their valence electrons: Ab Initio theory and experiment

    DOE PAGES

    Petit, L.; Paudyal, D.; Mudryk, Y.; ...

    2015-11-09

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar –1 for GdCd confirmed by our experimental measurements of +1.6 K kbar –1. Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. As a result, replacing 35% of the Mg atoms withmore » Zn removes this transition, in excellent agreement with long-standing experimental data.« less

  9. Ab initio theory and modeling of water.

    PubMed

    Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C; Calegari Andrade, Marcos F; Santra, Biswajit; Sun, Zhaoru; Selloni, Annabella; Car, Roberto; Klein, Michael L; Perdew, John P; Wu, Xifan

    2017-10-10

    Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice I h at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Towards accurate ab initio predictions of the vibrational spectrum of methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.

    2002-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  12. Ab Initio Crystal Field for Lanthanides.

    PubMed

    Ungur, Liviu; Chibotaru, Liviu F

    2017-03-13

    An ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for lanthanides is described. The methodology is applied to the analysis of CF parameters in [Tb(Pc) 2 ] - (Pc=phthalocyanine) and Dy 4 K 2 ([Dy 4 K 2 O(OtBu) 12 ]) complexes, and compared with often used approximate and model descriptions. It is found that the application of geometry symmetrization, and the use of electrostatic point-charge and phenomenological CF models, lead to unacceptably large deviations from predictions based on ab initio calculations for experimental geometry. It is shown how the predictions of standard CASSCF (Complete Active Space Self-Consistent Field) calculations (with 4f orbitals in the active space) can be systematically improved by including effects of dynamical electronic correlation (CASPT2 step) and by admixing electronic configurations of the 5d shell. This is exemplified for the well-studied Er-trensal complex (H 3 trensal=2,2',2"-tris(salicylideneimido)trimethylamine). The electrostatic contributions to CF parameters in this complex, calculated with true charge distributions in the ligands, yield less than half of the total CF splitting, thus pointing to the dominant role of covalent effects. This analysis allows the conclusion that ab initio crystal field is an essential tool for the decent description of lanthanides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

    PubMed

    Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

    2011-09-21

    The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of

  14. Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe

    NASA Astrophysics Data System (ADS)

    Xia, Xiuli; Shao, Yuanzhi

    2018-02-01

    We report the magneto-electric behavior of a dual-modality biomedical nanoprobe, a ternary nanosystem consisting of gold and gadolinia clusters and water molecules, with the effect of both nanoclusters on the structural and electronic properties of water. The hydrogen-oxygen bond lengths and angles as well as electronic charges of water molecules surrounding both nanoclusters were calculated using Hubbard U corrected density functional theory aided by molecular dynamics approach. The calculations reveal existence of a magneto-electric interaction between gold and gadolinium oxide nanoclusters, which influences the physical properties of surrounding water remarkably. A broader (narrower) distribution of Hsbnd O bond lengths (Hsbnd Osbnd H bond angles) was observed at the presence of either gold or gadolinia nanoclusters. The presence of Gd6O9 cluster leads to the larger charges of neighbour oxygen atoms. The distribution of oxygen atom charges becomes border when both Gd6O9 and Au13 clusters coexist. Ab initio calculation provides a feasible approach to explore the most essential interactions among functional components of a multimodal nanoprobe applied in aqueous environment.

  15. Combined electron beam imaging and ab initio modeling of T1 precipitates in Al-Li-Cu alloys

    NASA Astrophysics Data System (ADS)

    Dwyer, C.; Weyland, M.; Chang, L. Y.; Muddle, B. C.

    2011-05-01

    Among the many considerable challenges faced in developing a rational basis for advanced alloy design, establishing accurate atomistic models is one of the most fundamental. Here we demonstrate how advanced imaging techniques in a double-aberration-corrected transmission electron microscope, combined with ab initio modeling, have been used to determine the atomic structure of embedded 1 nm thick T1 precipitates in precipitation-hardened Al-Li-Cu aerospace alloys. The results provide an accurate determination of the controversial T1 structure, and demonstrate how next-generation techniques permit the characterization of embedded nanostructures in alloys and other nanostructured materials.

  16. Directly connected heat exchanger tube section and coolant-cooled structure

    DOEpatents

    Chainer, Timothy J.; Coico, Patrick A.; Graybill, David P.; Iyengar, Madhusudan K.; Kamath, Vinod; Kochuparambil, Bejoy J.; Schmidt, Roger R.; Steinke, Mark E.

    2015-09-15

    A method is provided for fabricating a cooling apparatus for cooling an electronics rack, which includes an air-to-liquid heat exchanger, one or more coolant-cooled structures, and a tube. The heat exchanger is associated with the electronics rack and disposed to cool air passing through the rack, includes a plurality of coolant-carrying tube sections, each tube section having a coolant inlet and outlet, one of which is coupled in fluid communication with a coolant loop to facilitate flow of coolant through the tube section. The coolant-cooled structure(s) is in thermal contact with an electronic component(s) of the rack, and facilitates transfer of heat from the component(s) to the coolant. The tube connects in fluid communication one coolant-cooled structure and the other of the coolant inlet or outlet of the one tube section, and facilitates flow of coolant directly between that coolant-carrying tube section of the heat exchanger and the coolant-cooled structure.

  17. Directly connected heat exchanger tube section and coolant-cooled structure

    DOEpatents

    Chainer, Timothy J; Coico, Patrick A; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Schmidt, Roger R; Steinke, Mark E

    2014-04-01

    A cooling apparatus for an electronics rack is provided which includes an air-to-liquid heat exchanger, one or more coolant-cooled structures and a tube. The heat exchanger, which is associated with the electronics rack and disposed to cool air passing through the rack, includes a plurality of distinct, coolant-carrying tube sections, each tube section having a coolant inlet and a coolant outlet, one of which is coupled in fluid communication with a coolant loop to facilitate flow of coolant through the tube section. The coolant-cooled structure(s) is in thermal contact with an electronic component(s) of the rack, and facilitates transfer of heat from the component(s) to the coolant. The tube connects in fluid communication one coolant-cooled structure and the other of the coolant inlet or outlet of the one tube section, and facilitates flow of coolant directly between that coolant-carrying tube section of the heat exchanger and the coolant-cooled structure.

  18. Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses

    DOE PAGES

    Mignolet, Benoit; Curchod, Basile F. E.; Martinez, Todd J.

    2016-11-17

    Attoscience is an emerging field where attosecond pulses or few cycle IR pulses are used to pump and probe the correlated electron-nuclear motion of molecules. We present the trajectory-guided eXternal Field Ab Initio Multiple Spawning (XFAIMS) method that models such experiments “on-the-fly,” from laser pulse excitation to fragmentation or nonadiabatic relaxation to the ground electronic state. For the photoexcitation of the LiH molecule, we show that XFAIMS gives results in close agreement with numerically exact quantum dynamics simulations, both for atto- and femtosecond laser pulses. As a result, we then show the ability of XFAIMS to model the dynamics inmore » polyatomic molecules by studying the effect of nuclear motion on the photoexcitation of a sulfine (H 2CSO).« less

  19. AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

    NASA Astrophysics Data System (ADS)

    Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

    2013-03-01

    The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

  20. Ab initio theory and modeling of water

    PubMed Central

    Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C.; Calegari Andrade, Marcos F.; Santra, Biswajit; Sun, Zhaoru; Selloni, Annabella; Car, Roberto; Klein, Michael L.; Perdew, John P.; Wu, Xifan

    2017-01-01

    Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice Ih at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner. PMID:28973868

  1. Traveling-Wave Tubes

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1998-01-01

    The traveling-wave tube (TWT) is a vacuum device invented in the early 1940's used for amplification at microwave frequencies. Amplification is attained by surrendering kinetic energy from an electron beam to a radio frequency (RF) electromagnetic wave. The demand for vacuum devices has been decreased largely by the advent of solid-state devices. However, although solid state devices have replaced vacuum devices in many areas, there are still many applications such as radar, electronic countermeasures and satellite communications, that require operating characteristics such as high power (Watts to Megawatts), high frequency (below 1 GHz to over 100 GHz) and large bandwidth that only vacuum devices can provide. Vacuum devices are also deemed irreplaceable in the music industry where musicians treasure their tube-based amplifiers claiming that the solid-state and digital counterparts could never provide the same "warmth" (3). The term traveling-wave tube includes both fast-wave and slow-wave devices. This article will concentrate on slow-wave devices as the vast majority of TWTs in operation fall into this category.

  2. Ab Initio Studies of Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of chlorine oxide and nitrogen oxide species will be demonstrated by presentation of some example studies. In particular the geometrical structures, vibrational spectra, and heats of formation Of ClNO2, CisClONO, and trans-ClONO are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the ab initio results are shown to fill in the gaps and to resolve the experimental controversy. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of ClONO2, HONO2, ClOOC17 ClOOH, and HOOH will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of the experimental studies.

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

    PubMed

    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.

  4. An efficient and accurate molecular alignment and docking technique using ab initio quality scoring

    PubMed Central

    Füsti-Molnár, László; Merz, Kenneth M.

    2008-01-01

    An accurate and efficient molecular alignment technique is presented based on first principle electronic structure calculations. This new scheme maximizes quantum similarity matrices in the relative orientation of the molecules and uses Fourier transform techniques for two purposes. First, building up the numerical representation of true ab initio electronic densities and their Coulomb potentials is accelerated by the previously described Fourier transform Coulomb method. Second, the Fourier convolution technique is applied for accelerating optimizations in the translational coordinates. In order to avoid any interpolation error, the necessary analytical formulas are derived for the transformation of the ab initio wavefunctions in rotational coordinates. The results of our first implementation for a small test set are analyzed in detail and compared with published results of the literature. A new way of refinement of existing shape based alignments is also proposed by using Fourier convolutions of ab initio or other approximate electron densities. This new alignment technique is generally applicable for overlap, Coulomb, kinetic energy, etc., quantum similarity measures and can be extended to a genuine docking solution with ab initio scoring. PMID:18624561

  5. Perspective: Ab initio force field methods derived from quantum mechanics

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Watson, PGF; Renaud, MA; Seuntjens, J

    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,more » 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).« less

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Why do aged fluorescent tubes flicker?

    NASA Astrophysics Data System (ADS)

    Plihon, Nicolas; Ferrand, Jérémy; Guyomar, Tristan; Museur, Flavien; Taberlet, Nicolas

    2017-11-01

    Our everyday experience of aged and defective fluorescent tubes or bulbs informs us that they may flicker and emit a clicking sound while struggling to light up. In this article, the physical mechanisms controlling the initial illumination of a functioning fluorescent tube are investigated using a simple and affordable experimental setup. Thermionic emission from the electrodes of the tube controls the startup of fluorescent tubes. The origin of the faulty startup of aged fluorescent tubes is discussed and flickering regimes using functional tubes are artificially produced using a dedicated setup that decreases electron emission by the thermionic effect in a controlled manner. The physical parameters controlling the occurrence of flickering light are discussed, and their temporal statistics are reported.

  9. Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

    NASA Astrophysics Data System (ADS)

    Verma, Ajay Singh; Sharma, Sheetal; Sarkar, Bimal Kumar; Jindal, Vijay Kumar

    2011-12-01

    Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

  10. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, themore » rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.« less

  11. Memories of AB

    NASA Astrophysics Data System (ADS)

    Vaks, V. G.

    2013-06-01

    I had the good fortune to be a student of A. B. Migdal - AB, as we called him in person or in his absence - and to work in the sector he headed at the Kurchatov Institute, along with his other students and my friends, including Vitya Galitsky, Spartak Belyayev and Tolya Larkin. I was especially close with AB in the second half of the 1950s, the years most important for my formation, and AB's contribution to this formation was very great. To this day, I've often quoted AB on various occasions, as it's hard to put things better or more precisely than he did; I tell friends stories heard from AB, because these stories enhance life as AB himself enhanced it; my daughter is named Tanya after AB's wife Tatyana Lvovna, and so on. In what follows, I'll recount a few episodes in my life in which AB played an important or decisive role, and then will share some other memories of AB...

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

    NASA Astrophysics Data System (ADS)

    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.

  13. Interfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-Azomethane

    DOE PAGES

    Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.; ...

    2014-10-20

    This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitationmore » on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from ~60–200 fs. As a result, these short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.« less

  14. The electron-optical system of the LIU-2 induction accelerator

    NASA Astrophysics Data System (ADS)

    Kuznetsov, G. I.; Batazova, M. A.

    2014-09-01

    The electron-optical system (EOS) of an induction accelerator for generation of an electron beam with an energy of 2 MeV, a current of 2 kA, an impulse duration of 2 × 10-7 s, and a geometric output emittance not exceeding the thermal value of it is described. The EOS consists of two parts. The first part is a diode gun with a perveance of 2 × 10-6 A/B3/2 and a cathode-anode voltage of 1 MeV. The second part is an accelerating tube with uniform distribution of the same accelerating voltage. A beam is transported at a distance of about 4 m from the cathode and focused on a spot with a diameter of about 1 mm. The compliance tests results of the linear-induction accelerator precisely conform to the calculated design parameters.

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

    NASA Astrophysics Data System (ADS)

    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.

  16. DETECTION OF VORTEX TUBES IN SOLAR GRANULATION FROM OBSERVATIONS WITH SUNRISE

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Steiner, O.; Franz, M.; Bello Gonzalez, N.

    2010-11-10

    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 computationalmore » 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.« less

  17. Integrated structure vacuum tube

    NASA Technical Reports Server (NTRS)

    Dimeff, J.; Kerwin, W. J. (Inventor)

    1976-01-01

    High efficiency, multi-dimensional thin film vacuum tubes suitable for use in high temperature, high radiation environments are described. The tubes are fabricated by placing thin film electrode members in selected arrays on facing interior wall surfaces of an alumina substrate envelope. Cathode members are formed using thin films of triple carbonate. The photoresist used in photolithography aids in activation of the cathodes by carbonizing and reacting with the reduced carbonates when heated in vacuum during forming. The finely powdered triple carbonate is mixed with the photoresist used to delineate the cathode locations in the conventional solid state photolithographic manner. Anode and grid members are formed using thin films of refractory metal. Electron flow in the tubes is between grid elements from cathode to anode as in a conventional three-dimensional tube.

  18. Production and crosslinking of multi-layer tubes (PE & metal) by E-beam

    NASA Astrophysics Data System (ADS)

    Zyball, Alfred

    2000-03-01

    Irradiation crosslinking of PE-tubes has been used for heating floors for about 25 years. Such tubes are also used today for drinking water supply. A further development has been the coating of such tubes with Ethylene-Vinyl-Alcohol-Copolymers (EVAL), in order to prevent oxygen diffusion into the water through the PE tube. For about 15 years composite tubes made of PE and aluminum have been available. These tubes are crosslinked with electron beams. The energy of the accelerated electrons must be adjusted for the particular tube configuration, so that the inner PE-layer will be crosslinked. This paper will concern itself with the manufacture and the crosslinking of composite tubes.

  19. Surface applicator of a miniature X-ray tube for superficial electronic brachytherapy of skin cancer.

    PubMed

    Kim, Hyun Nam; Lee, Ju Hyuk; Park, Han Beom; Kim, Hyun Jin; Cho, Sung Oh

    2018-01-01

    We designed and fabricated a surface applicator of a novel carbon nanotube (CNT)-based miniature X-ray tube for the use in superficial electronic brachytherapy of skin cancer. To investigate the effectiveness of the surface applicator, the performance of the applicator was numerically and experimentally analyzed. The surface applicator consists of a graphite flattening filter and an X-ray shield. A Monte Carlo radiation transport code, MCNP6, was used to optimize the geometries of both the flattening filter and the shield so that X-rays are generated uniformly over the desired region. The performance of the graphite filter was compared with that of conventional aluminum (Al) filters of different geometries using the numerical simulations. After fabricating a surface applicator, the X-ray spatial distribution was measured to evaluate the performance of the applicator. The graphite filter shows better spatial dose uniformity and less dose distortion than Al filters. Moreover, graphite allows easy fabrication of the flattening filter due to its low X-ray attenuation property, which is particularly important for low-energy electronic brachytherapy. The applicator also shows that no further X-ray shielding is required for the application because unwanted X-rays are completely protected. As a result, highly uniform X-ray dose distribution was achieved from the miniature X-ray tube mounted with the surface applicators. The measured values of both flatness and symmetry were less than 5% and the measured penumbra values were less than 1 mm. All these values satisfy the currently accepted tolerance criteria for radiation therapy. The surface applicator exhibits sufficient performance capability for their application in electronic brachytherapy of skin cancers. © 2017 American Association of Physicists in Medicine.

  20. Ab initio electronic structure of the progestogen norethisterone and its 5 alpha-derivatives.

    PubMed

    Kubli-Garfias, Carlos; Vázquez, Ricardo; Cooney, Austin J; Larrea, Fernando

    2002-11-01

    The steroid 17 alpha-ethynyl-19-nor-4-androsten-17 beta-ol, 3-one (Norethisterone; NET) and its 5 alpha-dihydro (5 alpha-NET), 3 alpha- and 3 beta-tetrahydro derivatives (3 alpha,5 alpha- and 3 beta,5 alpha-NET), were comparatively studied by the ab initio quantum mechanics theory. Additionally, 5 alpha-androstan-3 beta,17 beta-diol (ADIOL) was also studied. The Hartree-Fock method and the 6-31G(*) basis set were used to obtain the lowest energy conformation, geometries, electronic structure and physicochemical properties of the steroids. The results showed bond distances and valence angles similar among all steroids, but some differences in dihedral angles in the A-B-ring system were observed. The electronic structure analysis showed that NET has both frontier orbitals that is, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) located at the C4-C5 pi-bond. In A-ring reduced derivatives, the HOMO was found at the 17 beta-OH and ethynyl groups. In the case of 5 alpha-NET, the LUMO was confined to the A-ring and its C3 carbonyl group while the two NET tetrahydro-reduced derivatives showed the LUMO at the 17 beta-OH and ethynyl groups. The energy changes of the rotational barrier of the 17 beta-OH group suggest that its movement is somewhat restricted by the 17 alpha-ethynyl group. Interestingly both groups at C17 form a single electrostatic potential with high electronic density. On the other side, the 19-nor condition increases the A-ring mobility. However, the 3 beta-OH group of 3 beta,5 alpha-NET may rotate without significant energy differences as compared to the same group in ADIOL. The electronic structure of NET and its A-ring reduced derivatives explains in some extent their interaction with androgen and progesterone receptors as well as their selectivity for the estrogen alpha-receptor.

  1. Miniature Pulse Tube Cooler

    NASA Astrophysics Data System (ADS)

    Tward, E.; Nguyen, T.; Godden, J.; Toma, G.

    2004-06-01

    A high capacity miniature pulse tube cooler for space that is scaled from the High Efficiency Cryocooler (HEC) is being developed. The low mass (1.5 kg) integral pulse tube cryocooler can provide large cooling power over a wide temperature range (e.g., 5 W at 95 K). The cooler is designed to be compatible with the existing HEC flight electronics. A small back-to-back flexure compressor drives a pulse tube cold head which is integrated with the compressor. The cooler has been tested with both linear and coaxial cold heads. A description of the cooler and its performance in both linear and coaxial cold head versions is presented.

  2. High efficiency inductive output tubes with intense annular electron beams

    NASA Astrophysics Data System (ADS)

    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.

  3. The study of molecular spectroscopy by ab initio methods

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

    1991-01-01

    This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    PubMed

    Kim, Jeongnim; Baczewski, Andrew T; Beaudet, Todd D; Benali, Anouar; Bennett, M Chandler; Berrill, Mark A; Blunt, Nick S; Borda, Edgar Josué Landinez; Casula, Michele; Ceperley, David M; Chiesa, Simone; Clark, Bryan K; Clay, Raymond C; 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; Yang, D ChangMo; Yang, Yubo; Zhang, Shuai; Zhao, Luning

    2018-05-16

    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.

  6. Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

    NASA Technical Reports Server (NTRS)

    Maiti, Amitesh; Svizhenko, Alexei; Anantram, M. P.; Biegel, Bryan (Technical Monitor)

    2001-01-01

    Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

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

    PubMed

    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.

  8. Theory of Magnetic Ordering in the Heavy Rare Earths: Ab Initio Electronic Origin of Pair- and Four-Spin Interactions

    NASA Astrophysics Data System (ADS)

    Mendive-Tapia, Eduardo; Staunton, Julie B.

    2017-05-01

    We describe a disordered local moment theory for long-period magnetic phases and investigate the temperature and magnetic field dependence of the magnetic states in the heavy rare earth elements (HREs), namely, paramagnetic, conical and helical antiferromagnetic (HAFM), fan, and ferromagnetic (FM) states. We obtain a generic HRE magnetic phase diagram which is consequent on the response of the common HRE valence electronic structure to f -electron magnetic moment ordering. The theory directly links the first-order HAFM-FM transition to the loss of Fermi surface nesting, induced by this magnetic ordering, as well as provides a template for analyzing the other phases and exposing where f -electron correlation effects are particularly intricate. Gadolinium, for a range of hexagonal, close-packed lattice constants c and a , is the prototype, described ab initio, and applications to other HREs are made straightforwardly by scaling the effective pair and quartic local moment interactions that emerge naturally from the theory with de Gennes factors and choosing appropriate lanthanide-contracted c and a values.

  9. The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brehm, John A., E-mail: brehmj@sas.upenn.edu; Bennett, Joseph W.; Schoenberg, Michael Rutenberg

    2014-06-14

    We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map createdmore » from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.« less

  10. Impact-induced fracture mechanisms of immiscible PC/ABS (50/50) blends

    NASA Astrophysics Data System (ADS)

    Machmud, M. N.; Omiya, M.; Inoue, H.; Kishimoto, K.

    2018-03-01

    This paper presents a study on fracture mechanisms of polycarbonate (PC)/acrylonitrile-butadiene-styrene (ABS) (50/50) blends with different ABS types under a drop weight impact test (DWIT) using a circular sheet specimen. Formation of secondary crack indicated by a stress-whitening layer on the mid-plane of scattered specimens and secondary surface of fracture perpendicular to primary fracture surface were captured under scanning electron microscope (SEM). Although the both blends finally failed in brittle modes, SEM observation showed that their secondary fracture mechanisms were completely different. Observation through the thickness of the etched PC/ABS specimen samples using SEM also clearly showed that PC and ABS were immiscible. The immiscibility between PC and ABS was indicated by presence of their layer structures through the thickness of the blends. It was revealed that layer of ABS structure was influenced by size of rubber particle and this latter parameter then affected microstructure and fracture mechanisms of the blends. Impact-induced fracture mechanisms of the blends due to such microstructures are discussed in this paper. It was also pointed out that the secondary cracking was likely caused by interface delamination between PC and ABS layers in the core due to transverse shear stress generated during the impact test.

  11. mAbs

    PubMed Central

    2009-01-01

    The twenty two monoclonal antibodies (mAbs) currently marketed in the U.S. have captured almost half of the top-20 U.S. therapeutic biotechnology sales for 2007. Eight of these products have annual sales each of more than $1 B, were developed in the relatively short average period of six years, qualified for FDA programs designed to accelerate drug approval, and their cost has been reimbursed liberally by payers. With growth of the product class driven primarily by advancements in protein engineering and the low probability of generic threats, mAbs are now the largest class of biological therapies under development. The high cost of these drugs and the lack of generic competition conflict with a financially stressed health system, setting reimbursement by payers as the major limiting factor to growth. Advances in mAb engineering are likely to result in more effective mAb drugs and an expansion of the therapeutic indications covered by the class. The parallel development of biomarkers for identifying the patient subpopulations most likely to respond to treatment may lead to a more cost-effective use of these drugs. To achieve the success of the current top-tier mAbs, companies developing new mAb products must adapt to a significantly more challenging commercial environment. PMID:20061824

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ismayilova, N. A., E-mail: ismayilova-narmin-84@mail.ru; Orudjev, H. S.; Jabarov, S. H.

    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.

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

    DOE PAGES

    Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.; ...

    2018-04-19

    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 wave functions 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 performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) 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://www.qmcpack.org.« less

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Jeongnim; Baczewski, Andrew T.; Beaudet, Todd D.

    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 wave functions 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 performancemore » computing architectures, including multicore central processing unit (CPU) and graphical processing unit (GPU) 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://www.qmcpack.org.« less

  15. Electron back-scattered diffraction and nanoindentation analysis of nanostructured Al tubes processed by multipass tubular-channel angular pressing

    NASA Astrophysics Data System (ADS)

    Mesbah, Mohsen; Faraji, Ghader; Bushroa, A. R.

    2016-03-01

    Microstructural evolution and mechanical properties of nanostructured 1060 aluminum alloy tubes processed by tubular-channel angular pressing (TCAP) process were investigated using electron back-scattered diffraction (EBSD), transmission electron microscopy (TEM) and nanoindentation analyzes. EBSD scans revealed a homogeneous ultrafine grained microstructure after the third passes of the TCAP process. Apart from that the mean grain sizes of the TCAP processed tubes were refined to 566 nm, 500 nm and 480 nm respectively after the first, second and third passes. The results showed that after the three TCAP passes, the grain boundaries with a high angle comprised 78% of all the boundaries. This is in comparison to the first pass processed sample that includes approximately 20% HAGBs. The TEM inspection afforded an appreciation of the role of very low-angle misorientation boundaries in the process of refining microstructure. Nanoindentation results showed that hardness was the smallest form of an unprocessed sample while the largest form of the processed sample after the three passes of TCAP indicated the highest resistant of the material. In addition, the module of elasticity of the TCAP processed samples was greater from that of the unprocessed sample.

  16. An ab initio study of the conformational energy map of acetylcholine

    NASA Astrophysics Data System (ADS)

    Segall, M. D.; Payne, M. C.; Boyes, R. N.

    An ab initio density functional theory study is reported of the conformational energy map of acetylcholine, with respect to the two central dihedral angles of the molecule. The acetylcholine molecule pays a central role in neurotransmission and has been studied widely using semi-empirical computational modelling. The ab initio results are compared with a number of previous investigations and with experiment. The ab initio data indicate that the most stable conformation of acetylcholine is the trans , gauche arrangement of the central dihedral angles. Furthermore, Mulliken population analysis of the electronic structure of the molecule in this conformation indicates that the positive charge of the molecule is spread over the exterior of the cationic head of the molecule.

  17. Theoretical analysis of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator

    NASA Astrophysics Data System (ADS)

    Shin, Y. M.; Ryskin, N. M.; Won, J. H.; Han, S. T.; Park, G. S.

    2006-03-01

    The basic theory of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator consisting of two two-cavity klystron amplifiers reversely coupled through input/output slots is theoretically investigated. Application of Kirchhoff's laws to the coupled equivalent RLC circuit model of the device provides four nonlinear coupled equations, which are the first-order time-delayed differential equations. Analytical solutions obtained through linearization of the equations provide oscillation frequencies and thresholds of four fundamental eigenstates, symmetric/antisymmetric 0/π modes. Time-dependent output signals are numerically analyzed with variation of the beam current, and a self-modulation mechanism and transition to chaos scenario are examined. The oscillator shows a much stronger multistability compared to a delayed feedback klystron oscillator owing to the competitions among more diverse eigenmodes. A fully developed chaos region also appears at a relatively lower beam current, ˜3.5Ist, compared to typical vacuum tube oscillators (10-100Ist), where Ist is a start-oscillation current.

  18. Length-dependence of intramolecular electron transfer in σ-bonded rigid molecular rods: an ab initio molecular orbital study

    NASA Astrophysics Data System (ADS)

    Pati, Ranjit; Karna, Shashi P.

    2002-01-01

    The dependence of electron transfer (ET) coupling element, VAB, on the length of rigid-rod-like systems consisting of bicyclo[1.1.1]pentane (BCP), cubane (CUB), and bicyclo[2.2.2]octane (BCO) monomers, has been investigated with the use of ab initio Hartree-Fock (HF) method employing Marcus-Hush two-state (TS) model. The value of VAB decreases exponentially with increase in the number of the cage units of the σ-bonded molecules. The calculated decay constant, β, shows good agreement with previously reported data. For molecular length⩾15 Å, the value of VAB becomes negligibly small, suggesting complete suppression of the through bond direct tunneling contribution to ET process.

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

    ERIC Educational Resources Information Center

    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…

  20. (abstract) Studies on AB(sub 5) Metal Hydride Alloys with Sn Additives

    NASA Technical Reports Server (NTRS)

    Ratnakumar, B. V.; Surampudi, S.; Stefano, S. Di; Halpert, G.; Witham, C.; Fultz, B.

    1994-01-01

    The use of metal hydrides as negative electrodes in alkaline rechargeable cells is becoming increasingly popular, due to several advantages offered by the metal hydrides over conventional anode materials (such as Zn, Cd) in terms of specific energy environmental cycle life and compatibility. Besides, the similarities in the cell voltage pressure characteristics, and charge control methods of the Ni-MH cells to the commonly used Ni-Cd point to a projected take over of 25% of the Ni-Cd market for consumer electronics by the Ni-MH cells in the next couple of years. Two classes of metal hydrides alloys based on rare earth metals (AB(sub 5)) and titanium (AB(sub 2)) are being currently developed at various laboratories. AB(sub 2) alloys exhibit higher specific energy than the AB(sub 5) alloys but the state of the art commercial Ni-MH cells are predominately manufactured using AB(sub 5) alloys.

  1. Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

    NASA Astrophysics Data System (ADS)

    Romanyuk, O.; Supplie, O.; Susi, T.; May, M. M.; Hannappel, T.

    2016-10-01

    The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2 ×2 ) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2 p , P 2 p , and Si 2 p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces.

  2. Structure and conformation of 1,4-difluorobutane as determined by gas-phase electron diffraction, and by molecular mechanics and ab initio calculations

    NASA Astrophysics Data System (ADS)

    Krosley, Kevin; Hagen, Kolbjørn; Hedberg, Kenneth

    1995-06-01

    Gas-phase electron diffraction data at 23°C together with molecular mechanics (MM3) and ab initio (HF/6-31G∗, gaussian 86) calculations have been used to determine the structure and conformations of 1,4-difluorobutane. The object was to ascertain whether effects similar to the gauche effect in 1,2-difluoroethane, which serves to stabilize the gauche form with the fluorine atoms in close proximity, could also operate in 1,4-difluorobutane. It was found both theoretically and experimentally that the proportion of those conformers having close fluorine atoms was small, implying the absence of effects similar to the gauche effect. The conformational composition estimated from the theoretical calculations is in good agreement with the experimental data. The experimental electron diffraction results constrained by assumptions drawn from the theoretical calculations, ED/MM3 [ED/ab initio], for the principal distances ( {r g}/{Å}) and angles ( {∠ α}/{deg}) with estimated 2σ uncertainties are as follows: r(CH) = 1.105(3) [1.106(3)], r(CF) = 1.398(2) [1.398(2)], r(C 1C 2) = 1.513(2) [1.516(2)], r(C 2C 3) = 1.537(2) [1.532(2)], ∠FCC = 110.9(3) [111.1(3)], ∠CCC = 112.9(4) [112.9(4)], and ∠HCH = 100(3) [100(3)].

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

    NASA Astrophysics Data System (ADS)

    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.

  4. Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

    NASA Astrophysics Data System (ADS)

    Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

    We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

  5. Experimental study of propagation of intense relativistic electron beams in nonconducting vacuum drift tubes after passage through a localized plasma source

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Destler, W.W.; O'Shea, P.G.; Segalov, Z.

    1987-04-01

    The propagation of intense relativistic electron beams into evacuated nonconducting drift tubes after passage through a localized plasma source has been experimentally studied. Time-integrated photographs of the propagation process have been obtained, as well as quantitative measurements of the propagated beam current and energy.

  6. Modelling of electronic and vibrational properties of carbon nanostructures

    NASA Astrophysics Data System (ADS)

    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

  7. Synthesis of barium-strontium titanate hollow tubes using Kirkendall effect

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

    2016-02-15

    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 amore » 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« less

  9. Benchmarking gyrokinetic simulations in a toroidal flux-tube

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Y.; Parker, S. E.; Wan, W.

    2013-09-15

    A flux-tube model is implemented in the global turbulence code GEM [Y. Chen and S. E. Parker, J. Comput. Phys. 220, 839 (2007)] in order to facilitate benchmarking with Eulerian codes. The global GEM assumes the magnetic equilibrium to be completely given. The initial flux-tube implementation simply selects a radial location as the center of the flux-tube and a radial size of the flux-tube, sets all equilibrium quantities (B, ∇B, etc.) to be equal to the values at the center of the flux-tube, and retains only a linear radial profile of the safety factor needed for boundary conditions. This implementationmore » shows disagreement with Eulerian codes in linear simulations. An alternative flux-tube model based on a complete local equilibrium solution of the Grad-Shafranov equation [J. Candy, Plasma Phys. Controlled Fusion 51, 105009 (2009)] is then implemented. This results in better agreement between Eulerian codes and the particle-in-cell (PIC) method. The PIC algorithm based on the v{sub ||}-formalism [J. Reynders, Ph.D. dissertation, Princeton University, 1992] and the gyrokinetic ion/fluid electron hybrid model with kinetic electron closure [Y. Chan and S. E. Parker, Phys. Plasmas 18, 055703 (2011)] are also implemented in the flux-tube geometry and compared with the direct method for both the ion temperature gradient driven modes and the kinetic ballooning modes.« less

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

    NASA Technical Reports Server (NTRS)

    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

  11. Importance of nonlocal electron correlation in the BaNiS2 semimetal from quantum oscillations studies

    NASA Astrophysics Data System (ADS)

    Klein, Yannick; Casula, Michele; Santos-Cottin, David; Audouard, Alain; Vignolles, David; Fève, Gwendal; Freulon, Vincent; Plaçais, Bernard; Verseils, Marine; Yang, Hancheng; Paulatto, Lorenzo; Gauzzi, Andrea

    2018-02-01

    By means of Shubnikov-de Haas and de Haas-van Alphen oscillations, and ab initio calculations, we have studied the Fermi surface of high-quality BaNiS2 single crystals, with mean free path l ˜400 Å . The angle and temperature dependence of quantum oscillations indicates a quasi-two-dimensional Fermi surface, made of an electronlike tube centered at Γ , and of four holelike cones, generated by Dirac bands, weakly dispersive in the out-of-plane direction. Ab initio electronic structure calculations, in the density functional theory framework, show that the inclusion of screened exchange is necessary to account for the experimental Fermi pockets. Therefore, the choice of the functional becomes crucial. A modified HSE hybrid functional with 7% of exact exchange outperforms both GGA and GGA +U density functionals, signaling the importance of nonlocal screened-exchange interactions in BaNiS2, and, more generally, in 3 d compensated semimetals.

  12. Radiolytic Synthesis of Pt-Particle/ABS Catalysts for H₂O₂ Decomposition in Contact Lens Cleaning.

    PubMed

    Ohkubo, Yuji; Aoki, Tomonori; Seino, Satoshi; Mori, Osamu; Ito, Issaku; Endo, Katsuyoshi; Yamamura, Kazuya

    2017-08-23

    A container used in contact lens cleaning requires a Pt plating weight of 1.5 mg for H₂O₂ decomposition although Pt is an expensive material. Techniques that decrease the amount of Pt are therefore needed. In this study, Pt nanoparticles instead of Pt plating film were supported on a substrate of acrylonitrile-butadiene-styrene copolymer (ABS). This was achieved by the reduction of Pt ions in an aqueous solution containing the ABS substrate using high-energy electron-beam irradiation. Pt nanoparticles supported on the ABS substrate (Pt-particle/ABS) had a size of 4-10 nm. The amount of Pt required for Pt-particle/ABS was 250 times less than that required for an ABS substrate covered with Pt plating film (Pt-film/ABS). The catalytic activity for H₂O₂ decomposition was estimated by measuring the residual H₂O₂ concentration after immersing the catalyst for 360 min. The Pt-particle/ABS catalyst had a considerably higher specific catalytic activity for H₂O₂ decomposition than the Pt-film/ABS catalyst. In addition, sterilization performance was estimated from the initial rate of H₂O₂ decomposition over 60 min. The Pt-particle/ABS catalyst demonstrated a better sterilization performance than the Pt-film/ABS catalyst. The difference between Pt-particle/ABS and Pt-film/ABS was shown to reflect the size of the O₂ bubbles formed during H₂O₂ decomposition.

  13. Multiple time step integrators in ab initio molecular dynamics.

    PubMed

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

    2014-02-28

    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.

  14. Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio simulations

    NASA Astrophysics Data System (ADS)

    Kumar, Vijay; Fujita, T.; Konno, K.; Matsuura, M.; Chen, M. W.; Inoue, A.; Kawazoe, Y.

    2011-10-01

    The atomic structure of Pd40Ni40P20 bulk metallic glass has been simulated using an ab initio molecular dynamics method with projector-augmented wave pseudopotentials for electron-ion interaction and generalized gradient approximation for exchange-correlation energy. The calculated extended x-ray absorption fine structure (EXAFS) spectra of Pd-K and Ni-K edges, the mass density, and the electronic structure agree remarkably well with the available experimental data and the EXAFS spectra measured at the SPring-8 synchrotron radiation facility. Our results show that the atomic structure can be described in terms of P-centered polyhedra. There are no two P atoms that are nearest neighbors at this composition, and this could be a reason for the observed optimal P concentration of about 20 at.%. The neighboring polyhedra share metal (M) atoms and form a polar covalently bonded random network of P-M-P favoring certain angles. The remaining M atoms act as metallic glue with a tendency of nanoscale clustering of Pd-Pd and Ni-Ni atoms.

  15. Photodissociation of the CH3O and CH3S radical molecules: An ab initio electronic structure study

    PubMed Central

    Bouallagui, A.; Zanchet, A.; Yazidi, O.; Jaïdane, N.; Bañares, L.; Senent, M.L.; García-Vela, A.

    2018-01-01

    The electronic states and the spin-orbit couplings between them involved in the photodissociation process of the radical molecules CH3X, CH3X → CH3 + X(X = O, S), taking place after the Ā(2A1) ← X̄(2E) transition, have been investigated using highly correlated ab initio techniques. A two-dimensional representation of both the potential-energy surfaces (PESs) and the couplings is generated. This description includes the C-X dissociative mode and the CH3 umbrella mode. Spin-orbit effects are found to play a relevant role on the shape of the excited state potential-energy surfaces, particularly in the CH3S case where the spin-orbit couplings are more than twice more intense than in CH3O. The potential surfaces and couplings reported here for the present set of electronic states allow for the first complete description of the above photodissociation process. The different photodissociation mechanisms are analyzed and discussed in the light of the results obtained. PMID:29143005

  16. Air liquide's space pulse tube cryocooler systems

    NASA Astrophysics Data System (ADS)

    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.

  17. Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

    NASA Technical Reports Server (NTRS)

    Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

    2011-01-01

    Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Juan, E-mail: lj-panpan@163.com; Beijing National Laboratory for Molecular Sciences; Que, Tingli

    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. ►more » 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

  19. Pseudopotential for ab initio calculations of uranium compounds

    NASA Astrophysics Data System (ADS)

    Smirnov, G. S.; Pisarev, V. V.; Stegailov, V. V.

    2018-01-01

    The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker-Teter-Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.

  20. New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

    PubMed

    Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G

    2013-10-07

    An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

  1. Theoretical analysis of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shin, Y.M.; Ryskin, N.M.; Won, J.H.

    The basic theory of cross-talking signals between counter-streaming electron beams in a vacuum tube oscillator consisting of two two-cavity klystron amplifiers reversely coupled through input/output slots is theoretically investigated. Application of Kirchhoff's laws to the coupled equivalent RLC circuit model of the device provides four nonlinear coupled equations, which are the first-order time-delayed differential equations. Analytical solutions obtained through linearization of the equations provide oscillation frequencies and thresholds of four fundamental eigenstates, symmetric/antisymmetric 0/{pi} modes. Time-dependent output signals are numerically analyzed with variation of the beam current, and a self-modulation mechanism and transition to chaos scenario are examined. The oscillatormore » shows a much stronger multistability compared to a delayed feedback klystron oscillator owing to the competitions among more diverse eigenmodes. A fully developed chaos region also appears at a relatively lower beam current, {approx}3.5I{sub st}, compared to typical vacuum tube oscillators (10-100I{sub st}), where I{sub st} is a start-oscillation current.« less

  2. Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

    NASA Astrophysics Data System (ADS)

    Wahnón, P.; Tablero, C.

    2002-04-01

    A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

  3. Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe

    NASA Astrophysics Data System (ADS)

    Hirayama, Motoaki; Misawa, Takahiro; Miyake, Takashi; Imada, Masatoshi

    2015-09-01

    The iron chalcogenides FeTe and FeSe belong to the family of iron-based superconductors. We study the magnetism in these compounds in the normal state using the ab initio downfolding scheme developed for strongly correlated electron systems. In deriving ab initio low-energy effective models, we employ the constrained GW method to eliminate the double counting of electron correlations originating from the exchange correlations already taken into account in the density functional theory. By solving the derived ab initio effective models, we reveal that the elimination of the double counting is important in reproducing the bicollinear antiferromagnetic order in FeTe, as is observed in experiments. We also show that the elimination of the double counting induces a unique degeneracy of several magnetic orders in FeSe, which may explain the absence of the magnetic ordering. We discuss the relationship between the degeneracy and the recently found puzzling phenomena in FeSe as well as the magnetic ordering found under pressure.

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

    NASA Astrophysics Data System (ADS)

    Kubas, Adam; Hoffmann, Felix; Heck, Alexander; Oberhofer, Harald; Elstner, Marcus; Blumberger, Jochen

    2014-03-01

    We introduce a database (HAB11) of electronic coupling matrix elements (Hab) 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 Hab 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.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Tube-in-tube thermophotovoltaic generator

    DOEpatents

    Ashcroft, J.; Campbell, B.; DePoy, D.

    1998-06-30

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell. 8 figs.

  7. Tube-in-tube thermophotovoltaic generator

    DOEpatents

    Ashcroft, John; Campbell, Brian; DePoy, David

    1998-01-01

    A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell.

  8. Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

    NASA Technical Reports Server (NTRS)

    Stallcop, James R.; Partridge, Harry; Levin, Eugene

    1996-01-01

    Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

  9. Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces.

    PubMed

    Wang, Linjun; Long, Run; Prezhdo, Oleg V

    2015-04-01

    Nonequilibrium processes involving electronic and vibrational degrees of freedom in nanoscale materials are under active experimental investigation. Corresponding theoretical studies are much scarcer. The review starts with the basics of time-dependent density functional theory, recent developments in nonadiabatic molecular dynamics, and the fusion of the two techniques. Ab initio simulations of this kind allow us to directly mimic a great variety of time-resolved experiments performed with pump-probe laser spectroscopies. The focus is on the ultrafast photoinduced charge and exciton dynamics at interfaces formed by two complementary materials. We consider purely inorganic materials, inorganic-organic hybrids, and all organic interfaces, involving bulk semiconductors, metallic and semiconducting nanoclusters, graphene, carbon nanotubes, fullerenes, polymers, molecular crystals, molecules, and solvent. The detailed atomistic insights available from time-domain ab initio studies provide a unique description and a comprehensive understanding of the competition between electron transfer, thermal relaxation, energy transfer, and charge recombination processes. These advances now make it possible to directly guide the development of organic and hybrid solar cells, as well as photocatalytic, electronic, spintronic, and other devices relying on complex interfacial dynamics.

  10. Detection of Vortex Tubes in Solar Granulation from Observations SUNRISE

    NASA Astrophysics Data System (ADS)

    Steiner, O.; Franz, M.; González, N. B.; Nutto, C.; Rezaei, R.; Pillet, V. M.; Bonet, J. A.; Iniesta, J. C. d. T.; Domingo, V.; Solanki, S. K.; Knölker, M.; Schmidt, W.; Barthol, P.; Gandorfer, A.

    2012-05-01

    We investigated a time series of continuum intensity maps and 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. 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. This paper is a summary and update of the results previously presented in Steiner et al. (2010).

  11. Evaluation of the Effect of Source Geometry on the Output of Miniature X-ray Tube for Electronic Brachytherapy through Simulation

    PubMed Central

    Barati, B.; Zabihzadeh, M.; Tahmasebi Birgani, M.J.; Chegini, N.; Fatahiasl, J.; Mirr, I.

    2018-01-01

    Objective: The use of miniature X-ray source in electronic brachytherapy is on the rise so there is an urgent need to acquire more knowledge on X-ray spectrum production and distribution by a dose. The aim of this research was to investigate the influence of target thickness and geometry at the source of miniature X-ray tube on tube output. Method: Five sources were simulated based on problems each with a specific geometric structure and conditions using MCNPX code. Tallies proportional to the output were used to calculate the results for the influence of source geometry on output. Results: The results of this work include the size of the optimal thickness of 5 miniature sources, energy spectrum of the sources per 50 kev and also the axial and transverse dose of simulated sources were calculated based on these thicknesses. The miniature source geometric was affected on the output x-ray tube. Conclusion: The result of this study demonstrates that hemispherical-conical, hemispherical and truncated-conical miniature sources were determined as the most suitable tools. PMID:29732338

  12. Tool and process for miniature explosive joining of tubes

    NASA Technical Reports Server (NTRS)

    Bement, Laurence J. (Inventor); Bailey, James W. (Inventor)

    1987-01-01

    A tool and process to be used in the explosive joining of tubes is disclosed. The tool consists of an initiator, a tool form, and a ribbon explosive. The assembled tool is a compact, storable, and safe device suitable for explosive joining of small, lightweight tubes down to 0.20 inch in diameter. The invention is inserted into either another tube or a tube plate. A shim or standoff between the two surfaces to be welded is necessary. Initiation of the explosive inside the tube results in a high velocity, angular collision between the mating surfaces. This collision creates surface melts and collision bonding wherein electron-sharing linkups are formed.

  13. Evaporation Source for Deposition of Protective Layers inside Tubes

    NASA Astrophysics Data System (ADS)

    Musa, Geavit; Mustata, Ion; Dinescu, Gheorghe; Bajeu, George; Raiciu, Elena

    1992-09-01

    A heated cathode arc can be ignited in vacuum in the vapours of the anode material due to the accelerated electron beam from the cathode. A small assembly, consisting of an electron gun as the cathode and a refractory metal crucible, containing the material to be evaporated, as the anode, can be moved along the axis of the tube whose inside wall is to be covered with a protective layer. The vacuum arc ignited between the electrodes in the vapours of the evaporating anode material ensures a high deposition rate with low thermal energy transport to the tube wall. This new method can be used for the deposition of various metal layers inside different kinds of tubes (metallic, glass, ceramics or plastics).

  14. A walk through the approximations of ab initio multiple spawning

    NASA Astrophysics Data System (ADS)

    Mignolet, Benoit; Curchod, Basile F. E.

    2018-04-01

    Full multiple spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. The couplings between trajectory basis functions can be approximated to treat molecular systems, leading to the ab initio multiple spawning method which has been successfully employed to study the photochemistry and photophysics of several molecules. However, a detailed investigation of its approximations and their consequences is currently missing in the literature. In this work, we simulate the explicit photoexcitation and subsequent excited-state dynamics of a simple system, LiH, and we analyze (i) the effect of the ab initio multiple spawning approximations on different observables and (ii) the convergence of the ab initio multiple spawning results towards numerically exact quantum dynamics upon a progressive relaxation of these approximations. We show that, despite the crude character of the approximations underlying ab initio multiple spawning for this low-dimensional system, the qualitative excited-state dynamics is adequately captured, and affordable corrections can further be applied to ameliorate the coupling between trajectory basis functions.

  15. A walk through the approximations of ab initio multiple spawning.

    PubMed

    Mignolet, Benoit; Curchod, Basile F E

    2018-04-07

    Full multiple spawning offers an in principle exact framework for excited-state dynamics, where nuclear wavefunctions in different electronic states are represented by a set of coupled trajectory basis functions that follow classical trajectories. The couplings between trajectory basis functions can be approximated to treat molecular systems, leading to the ab initio multiple spawning method which has been successfully employed to study the photochemistry and photophysics of several molecules. However, a detailed investigation of its approximations and their consequences is currently missing in the literature. In this work, we simulate the explicit photoexcitation and subsequent excited-state dynamics of a simple system, LiH, and we analyze (i) the effect of the ab initio multiple spawning approximations on different observables and (ii) the convergence of the ab initio multiple spawning results towards numerically exact quantum dynamics upon a progressive relaxation of these approximations. We show that, despite the crude character of the approximations underlying ab initio multiple spawning for this low-dimensional system, the qualitative excited-state dynamics is adequately captured, and affordable corrections can further be applied to ameliorate the coupling between trajectory basis functions.

  16. The electron affinity of Al13H cluster: high level ab initio study

    NASA Astrophysics Data System (ADS)

    Moc, Jerzy

    2014-11-01

    Al13H clusters have been considered candidates for cluster assembled materials. Here we have carried out benchmark calculations for the Al13H cluster, both neutral and anionic, with the aim of verifying the nature of stationary points on the potential energy surface, studying dynamics of H atom and determining an adiabatic electron affinity. A range of correlated methods applied include second-order perturbation theory (MP2), spin-component-scaled MP2, coupled electron pair (CEPA) and coupled cluster singles and doubles with perturbative triple corrections (CCSD(T)). These methods are used in combination with the correlation consistent basis sets through aug-cc-pVTZ including extrapolation to the complete basis set (CBS) limit. Performance of several different flavours of density functional theory (DFT) such as generalised gradient approximation (GGA), hybrid GGA, meta-GGA and hybrid-meta-GGA is assessed with respect to the ab initio correlated reference data. The harmonic force constant analysis is systematically performed with the MP2 and DFT methods. The MP2 results show that for neutral Al13H only the hollow structure is a potential energy minimum, with the bridged structure being a transition state for the H shift from the hollow site to the adjacent hollow site. The CCSD(T)/aug-cc-pVTZ (CCSD(T)/CBS) estimate of the energy barrier to this H shift is 2.6 (2.9) kcal/mol, implying that the H atom movement over the Al13H cluster surface is facile. By contrast, the DFT force constant analysis results suggest additional terminal and bridged minima structures. For the anion Al13H-, exhibiting 'stiffer' potential energy surface compared to the neutral, the existence of the hollow and terminal isomers is consistent with the earlier photoelectron spectroscopy assignment. The adiabatic electron affinity of Al13H is determined to be 2.00 and 1.95 eV (the latter including the ΔZPE correction) based on the CCSD(T) energies extrapolated to the CBS limit, whereas the

  17. Application of passive sorbent tube and canister samplers for volatile organic compounds at refinery fenceline locations in Whiting, Indiana

    EPA Science Inventory

    Select volatile organic compounds (VOCs) in ambient air were measured at four fenceline sites at a petroleum refinery in Whiting, Indiana, USA using modified EPA Method 325 A/B with passive tubes and EPA Compendium Method TO-15 with canister samplers. One-week, time-integrated s...

  18. Sample Integrity Evaluation and EPA Method 325b Interlaboratory Comparison for Select Volatile Organic Compounds Collected Diffusively on Carbopack X Sorbent Tubes

    EPA Science Inventory

    Sample integrity evaluations and inter-laboratory comparisons were conducted in application of U.S. Environmental Protection Agency (EPA) Methods 325A/B for monitoring benzene and additional selected volatile organic compounds (VOCs) usingpassive-diffusive Carbopack X tube sample...

  19. Electronic magnification for astronomical camera tubes

    NASA Technical Reports Server (NTRS)

    Vine, J.; Hansen, J. R.; Pietrzyk, J. P.

    1974-01-01

    Definitions, test schemes, and analyses used to provide variable magnification in the image section of the television sensor for large space telescopes are outlined. Experimental results show a definite form of magnetic field distribution is necessary to achieve magnification in the range 3X to 4X. Coil systems to establish the required field shapes were built, and both image intensifiers and camera tubes were operated at high magnification. The experiments confirm that such operation is practical and can provide satisfactory image quality. The main problem with such a system was identified as heating of the photocathode due to concentration of coil power dissipation in that vicinity. Suggestions for overcoming this disadvantage are included.

  20. Many-electron effects in the optical properties of single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Spataru, Catalin D.; Ismail-Beigi, Sohrab; Capaz, Rodrigo B.; Louie, Steven G.

    2005-03-01

    Recent optical measurements on single-wall carbon nanotubes (SWCNT) showed anomalous behaviors that are indicative of strong many-electron effects. To understand these data, we performed ab initio calculation of self-energy and electron-hole interaction (excitonic) effects on the optical spectra of several SWCNTs. We employed a many-electron Green's function approach that determines both the quasiparticle and optical excitations from first principles. We found important many-electron effects that explain many of the puzzling experimental findings in the optical spectrum of these quasi-one dimensional systems, and are in excellent quantitative agreement with measurements. We have also calculated the radiative lifetime of the bright excitons in these tubes. Taking into account temperature effects and the existence of dark excitons, our results explain the radiative lifetime of excited nanotubes measured in time- resolved fluorescence experiments. This work was supported by the NSF under Grant No. DMR04-39768, and the U.S. DOE under Contract No. DE-AC03-76SF00098. Computational resources have been provided by NERSC and NPACI. RBC acknowledges financial support from the Guggenheim Foundation and Brazilian funding agencies CNPq, CAPES, FAPERJ, Instituto de Nanociências, FUJB-UFRJ and PRONEX-MCT.

  1. Red shift of the SF6 vibration spectrum induced by the electron absorption: An ab initio study

    NASA Astrophysics Data System (ADS)

    Tang, Bin; Zhang, Long-Fei; Han, Fang-Yuan; Luo, Zong-Chang; Liang, Qin-Qin; Liu, Chen-Yao; Zhu, Li-Ping; Zhang, Jie-Ming

    2018-01-01

    As a widely used gas insulator, sulfur hexafluoride (SF6) has a large cross section for electron absorption, which may make the molecule ionized to the -1 charge state in the high-voltage environment. Using ab initio calculations, we show that the absorbed electron is located averagely on the six F atoms, occupying the antibonding level of the s-p σ bonds and increasing the S-F bond length. The ionized SF6- molecule decreases its decomposition energy to only 1.5 eV, much lower than that of the neutral molecule (4.8 eV), which can be understood according to the occupying of the antibonding orbital and thus weakening of the s-p σ bonds. The weakening of the bonds results in an obvious red shift in the vibrational modes of the ionized SF6- molecule by 120-270 cm-1, compared to those of the neutral molecule. The detailed origin of these vibrational modes is analyzed. Since the appearance of the ionized SF6- molecules is before the decomposition reaction of the SF6- molecule into low-fluoride sulfides, this method may improve the sensitivity of the defection of the partial discharge and save more time for the prevention of the insulation failure in advance.

  2. A measurement of correlation parameters in the decay of polarized free neutrons: The abBA experiment

    NASA Astrophysics Data System (ADS)

    Barrón-Palos, L.; Chávez, E.; Crawford, C.; Curiel-García, Q.; Huerta, A.; Juárez-Rosete, M. A.; Marín-Lámbarri, D. J.; Martin, E.; Ortiz, M. E.; Penttilä, S. I.; Rodríguez-Zamora, P.; Salas, A.; Tang, Z.; Wilburn, W. S.

    2010-07-01

    The abBA experiment will measure, in the same apparatus, four correlation parameters in the free neutron β-decay: the electron-antineutrino angular correlation (a), the Fierz interference term (6), and the asymmetries, with respect to the neutron spin direction, of the electron (A)and antineutrino (B).The precise determination of these parameters, together with the neutron lifetime, will provide important information about the Standard Model (SM) and will establish constraints for new physics. In this paper we describe the experimental methodology of abBA as well as some of the advances that have been done so far.

  3. High field pulsed microwiggler comprising a conductive tube with periodically space slots

    DOEpatents

    Warren, R.W.

    1992-09-01

    A microwiggler assembly produces large magnetic fields for oscillating charged particle beams, particularly electron beams for free electron laser (FEL) application. A tube of electrically conductive material is formed with radial slots axially spaced at the period of the electron beam. The slots have alternate 180[degree] relationships and are formed to a maximum depth of 0.6 to 0.7 times the tube circumference. An optimum slot depth is selected to eliminate magnetic quadrupole fields within the microwiggler as determined from a conventional pulsed wire technique. Suitable slot configurations include single slits, double slits, triple slits, and elliptical slots. An axial electron beam direction is maintained by experimentally placing end slits adjacent entrance and exit portions of the assembly, where the end slit depth is determined by use of the pulsed wire technique outside the tube. 10 figs.

  4. High field pulsed microwiggler comprising a conductive tube with periodically space slots

    DOEpatents

    Warren, Roger W.

    1992-01-01

    A microwiggler assembly produces large magnetic fields for oscillating ched particle beams, particularly electron beams for free electron laser (FEL) application. A tube of electrically conductive material is formed with radial slots axially spaced at the period of the electron beam. The slots have alternate 180.degree. relationships and are formed to a maximum depth of 0.6 to 0.7 times the tube circumference. An optimum slot depth is selected to eliminate magnetic quadrupole fields within the microwiggler as determined from a conventional pulsed wire technique. Suitable slot configurations include single slits, double slits, triple slits, and elliptical slots. An axial electron beam direction is maintained by experimentally placing end slits adjacent entrance and exit portions of the assembly, where the end slit depth is determined by use of the pulsed wire technique outside the tube.

  5. Resolution of ab initio shapes determined from small-angle scattering.

    PubMed

    Tuukkanen, Anne T; Kleywegt, Gerard J; Svergun, Dmitri I

    2016-11-01

    Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models.

  6. Resolution of ab initio shapes determined from small-angle scattering

    PubMed Central

    Tuukkanen, Anne T.; Kleywegt, Gerard J.; Svergun, Dmitri I.

    2016-01-01

    Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models. PMID:27840683

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

    PubMed

    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.

  8. The AB Doradus system revisited: The dynamical mass of AB Dor A/C

    NASA Astrophysics Data System (ADS)

    Azulay, R.; Guirado, J. C.; Marcaide, J. M.; Martí-Vidal, I.; Ros, E.; Tognelli, E.; Jauncey, D. L.; Lestrade, J.-F.; Reynolds, J. E.

    2017-10-01

    Context. The study of pre-main-sequence (PMS) stars with model-independent measurements of their masses is essential to check the validity of theoretical models of stellar evolution. The well-known PMS binary AB Dor A/C is an important benchmark for this task, since it displays intense and compact radio emission, which makes possible the application of high-precision astrometric techniques to this system. Aims: We aim to revisit the dynamical masses of the components of AB Dor A/C to refine earlier comparisons between the measurements of stellar parameters and the predictions of stellar models. Methods: We observed in phase-reference mode the binary AB Dor A/C, 0.2'' separation, with the Australian Long Baseline Array at 8.4 GHz. The astrometric information resulting from our observations was analyzed along with previously reported VLBI, optical (Hipparcos), and infrared measurements. Results: The main star AB Dor A is clearly detected in all the VLBI observations, which allowed us to analyze the orbital motion of the system and to obtain model-independent dynamical masses of 0.90 ± 0.08 M⊙ and 0.090 ± 0.008 M⊙, for AB Dor A and AB Dor C, respectively. Comparisons with PMS stellar evolution models favor and age of 40-50 Myr for AB Dor A and of 25-120 Myr for AB Dor C. Conclusions: We show that the orbital motion of the AB Dor A/C system is remarkably well determined, leading to precise estimates of the dynamical masses. Comparison of our results with the prediction of evolutionary models support the observational evidence that theoretical models tend to slightly underestimate the mass of the low-mass stars.

  9. Composition and Elution Behavior of Various Elements from Printed Circuit Boards, Cathode-ray Tube Glass, and Liquid-crystal Displays in Waste Consumer Electronics.

    PubMed

    Inaba, Kazuho; Murata, Tomoyoshi; Yamamura, Shigeki; Nagano, Masaaki; Iwasaki, Kazuhiro; Nakajima, Daisuke; Takigami, Hidetaka

    2018-01-01

    The contents and elution behavior of metals in consumer electronics parts were determined so as to understand their maximum environmental risk. Elements contained most in printed-circuit boards were Cu, Si, Br, Ca, Al, Sn, Pb, Sb, Ba, Fe, Ni, Ti, and Zn; in cathode-ray tube glass were Si, Pb, Ba, Sr, Zn, Zr, Ca, and Sb; in arsenic contained liquid-crystal displays were Si, Ca, Sr, Ba, As, and Fe; and in antimony contained liquid-crystal displays were Si, Ba, Ca, Sb, Sr, Fe, and Sn. The elements eluted most from printed-circuit boards were Zn, Pb, and Cu; from cathode-ray tube glass were Pb, Zn, B, Ba, and Si; and from liquid-crystal displays were B and Si, and the toxic As and Sb. The amount eluted was greatest at acidic pH. It was revealed that officially recommended 6-h-shaking with a pure water test was insufficient to understand the real environmental risk of waste electronics.

  10. Comparison of In Vitro Activity of Liposomal Nystatin against Aspergillus Species with Those of Nystatin, Amphotericin B (AB) Deoxycholate, AB Colloidal Dispersion, Liposomal AB, AB Lipid Complex, and Itraconazole

    PubMed Central

    Oakley, Karen L.; Moore, Caroline B.; Denning, David W.

    1999-01-01

    We compared the in vitro activity of liposomal nystatin (Nyotran) with those of other antifungal agents against 60 Aspergillus isolates. Twelve isolates were itraconazole resistant. For all isolates, geometric mean (GM) MICs (micrograms per milliliter) were 2.30 for liposomal nystatin, 0.58 for itraconazole, 0.86 for amphotericin B (AB) deoxycholate, 9.51 for nystatin, 2.07 for liposomal AB, 2.57 for AB lipid complex, and 0.86 for AB colloidal dispersion. Aspergillus terreus (GM, 8.72 μg/ml; range, 8 to 16 μg/ml) was significantly less susceptible to all of the polyene drugs than all other species (P = 0.0001). PMID:10223948

  11. HIGH CURRENT COAXIAL PHOTOMULTIPLIER TUBE

    DOEpatents

    Glass, N.W.

    1960-01-19

    A medium-gain photomultiplier tube having high current output, fast rise- time, and matched output impedance was developed. The photomultiplier tube comprises an elongated cylindrical envelope, a cylindrical anode supported at the axis of the envelope, a plurality of elongated spaced opaque areas on the envelope, and a plurality of light admitting windows. A photo-cathode is supported adjacent to each of the windows, and a plurality of secondary emissive dynodes are arranged in two types of radial arrays which are alternately positioned to fill the annular space between the anode and the envelope. The dynodes are in an array being radially staggered with respect to the dynodes in the adjacent array, the dynodes each having a portion arranged at an angle with respect to the electron path, such that electrons emitted by each cathode undergo multiplication upon impingement on a dynode and redirected flight to the next adjacent dynode.

  12. Raytheon Stirling/pulse Tube Cryocooler Development

    NASA Astrophysics Data System (ADS)

    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.

  13. Management of chest drainage tubes after lung surgery.

    PubMed

    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.

  14. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F + H2 yields HF + H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

  15. Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1988-01-01

    Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces.

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

    NASA Astrophysics Data System (ADS)

    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.

  17. The Novel Bacterial N-Demethylase PdmAB Is Responsible for the Initial Step of N,N-Dimethyl-Substituted Phenylurea Herbicide Degradation

    PubMed Central

    Gu, Tao; Zhou, Chaoyang; Sørensen, Sebastian R.; Zhang, Ji; He, Jian; Yu, Peiwen; Li, Shunpeng

    2013-01-01

    The environmental fate of phenylurea herbicides has received considerable attention in recent decades. The microbial metabolism of N,N-dimethyl-substituted phenylurea herbicides can generally be initiated by mono-N-demethylation. In this study, the molecular basis for this process was revealed. The pdmAB genes in Sphingobium sp. strain YBL2 were shown to be responsible for the initial mono-N-demethylation of commonly used N,N-dimethyl-substituted phenylurea herbicides. PdmAB is the oxygenase component of a bacterial Rieske non-heme iron oxygenase (RO) system. The genes pdmAB, encoding the α subunit PdmA and the β subunit PdmB, are organized in a transposable element flanked by two direct repeats of an insertion element resembling ISRh1. Furthermore, this transposable element is highly conserved among phenylurea herbicide-degrading sphingomonads originating from different areas of the world. However, there was no evidence of a gene for an electron carrier (a ferredoxin or a reductase) located in the immediate vicinity of pdmAB. Without its cognate electron transport components, expression of PdmAB in Escherichia coli, Pseudomonas putida, and other sphingomonads resulted in a functional enzyme. Moreover, coexpression of a putative [3Fe-4S]-type ferredoxin from Sphingomonas sp. strain RW1 greatly enhanced the catalytic activity of PdmAB in E. coli. These data suggested that PdmAB has a low specificity for electron transport components and that its optimal ferredoxin may be the [3Fe-4S] type. PdmA exhibited low homology to the α subunits of previously characterized ROs (less than 37% identity) and did not cluster with the RO group involved in O- or N-demethylation reactions, indicating that PdmAB is a distinct bacterial RO N-demethylase. PMID:24123738

  18. Synthesis and characterization of Fe(III)-silicate precipitation tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Parmar, K.; Pramanik, A.K.; Bandyopadhya, N.R.

    2010-09-15

    Fe(III)-silicate precipitation tubes synthesized through 'silica garden' route have been characterized using a number of analytical techniques including X-ray diffraction, infrared spectroscopy, atomic force microscopy, scanning and transmission electron microscopy. These tubes are brittle and amorphous and are hierarchically built from smaller tubes of 5-10 nm diameters. They remain amorphous at least up to 650 {sup o}C. Crystobalite and hematite are the major phases present in Fe(III)-silicate tubes heated at 850 {sup o}C. Morphology and chemical compositions at the external and internal walls of these tubes are remarkably different. These tubes are porous with high BET surface area of 291.2more » m{sup 2}/g. Fe(III)-silicate tubes contain significant amount of physically and chemically bound moisture. They show promise as an adsorbent for Pb(II), Zn(II), and Cr(III) in aqueous medium.« less

  19. Ab-initio calculations on melting of thorium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mukherjee, D., E-mail: debojyoti@barc.gov.in; Sahoo, B. D.; Joshi, K. D.

    2016-05-23

    Ab-initio molecular dynamics study has been performed on face centered cubic structured thorium to determine its melting temperature at room pressure. The ion-electron interaction potential energy calculated as a function of temperature for three volumes (a{sub 0}){sup 3} and (1.02a{sub 0}){sup 3} and (1.04a{sub 0}){sup 3} increases gradually with temperature and undergoes a sharp jump at ~2200 K, ~2100 K and ~1800 K, respectively. Here, a{sub 0} = 5.043 Å is the equilibrium lattice parameter at 0 K obtained from ab-initio calculations. These jumps in interaction energy are treated as due to the onset of melting and corresponding temperatures asmore » melting point. The melting point of 2100 K is close to the experimental value of 2023 K. Further, the same has been verified by plotting the atomic arrangement evolved at various temperatures and corresponding pair correlation functions.« less

  20. Effects of Mg II and Ca II ionization on ab-initio solar chromosphere models

    NASA Technical Reports Server (NTRS)

    Rammacher, W.; Cuntz, M.

    1991-01-01

    Acoustically heated solar chromosphere models are computed considering radiation damping by (non-LTE) emission from H(-) and by Mg II and Ca II emission lines. The radiative transfer equations for the Mg II k and Ca II K emission lines are solved using the core-saturation method with complete redistribution. The Mg II k and Ca II K cooling rates are compared with the VAL model C. Several substantial improvements over the work of Ulmschneider et al. (1987) are included. It is found that the rapid temperature rises caused by the ionization of Mg II are not formed in the middle chromosphere, but occur at larger atmospheric heights. These models represent the temperature structure of the 'real' solar chromosphere much better. This result is a major precondition for the study of ab-initio models for solar flux tubes based on MHD wave propagation and also for ab-initio models for the solar transition layer.

  1. Holographic analysis as an inspection method for welded thin-wall tubing

    NASA Technical Reports Server (NTRS)

    Brooks, Lawrence; Mulholland, John; Genin, Joseph; Matthews, Larryl

    1990-01-01

    The feasibility of using holographic interferometry for locating flaws in welded tubing is explored. Two holographic techniques are considered: traditional holographic interferometry and electronic speckle pattern interferometry. Several flaws including cold laps, discontinuities, and tube misalignments are detected.

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

    PubMed

    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.

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

    PubMed Central

    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

  4. Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Celestino, K.C.; Ermler, W.C.

    1984-08-15

    Potential energy curves for electronic states of Hg/sub 2/ and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin-orbit coupling are investigated for the low-lying excimer states. It is determined that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed.

  5. Depiction of Health Effects of Electronic Cigarettes on YouTube.

    PubMed

    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.

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

    PubMed

    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.

  7. Propagation of atmospheric-pressure ionization waves along the tapered tube

    NASA Astrophysics Data System (ADS)

    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.

  8. 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.

    PubMed

    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; p<0.01). Although the AA and AB subgroups were more severely injured (ISS 35±15 vs 38±15 vs 31±12; p<0.01) and showed poorer vital parameters on scene, the overall TRT (accident until end of ED treatment) were equal for all three groups (152±59 min vs 151±62 min vs 148±68 min; p=0.07). The TRISS adjusted mortality was also equal in all three groups. In a physician-based emergency medical service, prehospital ETI and chest tube placement do not prolong the total TRT of severely injured patients.

  9. ELECTRON EMISSION REGULATING MEANS

    DOEpatents

    Brenholdt, I.R.

    1957-11-19

    >An electronic regulating system is described for controlling the electron emission of a cathode, for example, the cathode in a mass spectrometer. The system incorporates a transformer having a first secondary winding for the above-mentioned cathode and a second secondary winding for the above-mentioned cathode and a second secondary winding load by grid controlled vacuum tubes. A portion of the electron current emitted by the cathode is passed through a network which develops a feedback signal. The system arrangement is completed by using the feedback signal to control the vacuum tubes in the second secondary winding through a regulator tube. When a change in cathode emission occurs, the feedback signal acts to correct this change by adjusting the load on the transformer.

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

    PubMed

    Calderín, L; González, L E; González, D J

    2011-09-21

    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).

  11. Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.

    PubMed

    Chen, Hung-Cheng; Hsu, Chao-Ping

    2005-12-29

    To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE states, affecting coupling values, the image charge approximation (ICA), as a simple solvent model, can lower the energy of the CT state and decouple the undesired high-lying local excitations. We found that coupling strength is weakly dependent on many details of the solvent model, indicating the validity of the Condon approximation. Therefore, a trustworthy value can be obtained via this CIS-GMH scheme, with ICA used as a tool to improve and monitor the quality of the results. Systems we tested included a series of rigid, sigma-linked donor-bridge-acceptor compounds where "through-bond" coupling has been previously investigated, and a pair of molecules where "through-space" coupling was experimentally demonstrated. The calculated results agree well with experimentally inferred values in the coupling magnitudes (for both systems studied) and in the exponential distance dependence (for the through-bond series). Our results indicate that this new scheme can properly account for ET coupling arising from both through-bond and through-space mechanisms.

  12. Runaway electrons and magnetic island confinement

    DOE PAGES

    Boozer, Allen H.

    2016-08-19

    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 relativisticmore » 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. Furthermore, 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.« less

  13. Runaway electrons and magnetic island confinement

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Boozer, Allen H., E-mail: ahb17@columbia.edu

    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 relativisticmore » 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.« less

  14. Runaway electrons and magnetic island confinement

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Boozer, Allen H.

    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 relativisticmore » 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. Furthermore, 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.« less

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Genova, Alessandro, E-mail: alessandro.genova@rutgers.edu; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu; Ceresoli, Davide, E-mail: davide.ceresoli@cnr.it

    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 aremore » linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH{sup •} 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{sup •} 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.« less

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

    PubMed

    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.

  17. An ab initio-based Er–He interatomic potential in hcp Er

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yang, Li; ye, Yeting; Fan, K. M.

    2014-09-01

    We have developed an empirical erbium-helium (Er-He) potential by fitting to the results calculated from ab initio method. Based on the electronic hybridization between Er and He atoms, an s-band model, along with a repulsive pair potential, has been derived to describe the Er-He interaction. The atomic configurations and the formation energies of single He defects, small He interstitial clusters (Hen) and He-vacancy (HenV ) clusters obtained by ab initio calculations are used as the fitting database. The binding energies and relative stabilities of the HnVm clusters are studied by the present potential and compared with the ab initio calculations.more » The Er-He potential is also applied to study the migration of He in hcp-Er at different temperatures, and He clustering is found to occur at 600 K in hcp Er crystal, which may be due to the anisotropic migration behavior of He interstitials.« less

  18. Anti-GD2 mAbs and next-generation mAb-based agents for cancer therapy

    PubMed Central

    Perez Horta, Zulmarie; Goldberg, Jacob L; Sondel, Paul M

    2016-01-01

    Tumor-specific monoclonal antibodies (mAbs) have demonstrated efficacy in the clinic, becoming an important approach for cancer immunotherapy. Due to its limited expression on normal tissue, the GD2 disialogangloside expressed on neuroblastoma cells is an excellent candidate for mAb therapy. In 2015, dinutuximab (an anti-GD2 mAb) was approved by the US FDA and is currently used in a combination immunotherapeutic regimen for the treatment of children with high-risk neuroblastoma. Here, we review the extensive preclinical and clinical development of anti-GD2 mAbs and the different mechanisms by which they mediate tumor cell killing. In addition, we discuss different mAb-based strategies that capitalize on the targeting ability of anti-GD2 mAbs to potentially deliver, as monotherapy, or in combination with other treatments, improved antitumor efficacy. PMID:27485082

  19. 21 CFR 1020.20 - Cold-cathode gas discharge tubes.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... discharge tubes designed to demonstrate the effects of a flow of electrons or the production of x-radiation... electron flow is produced and sustained by ionization of contained gas atoms and ion bombardment of the... the ions of one sign produced in air when all electrons liberated by photons in a volume element of...

  20. 21 CFR 1020.20 - Cold-cathode gas discharge tubes.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... discharge tubes designed to demonstrate the effects of a flow of electrons or the production of x-radiation... electron flow is produced and sustained by ionization of contained gas atoms and ion bombardment of the... the ions of one sign produced in air when all electrons liberated by photons in a volume element of...

  1. 21 CFR 1020.20 - Cold-cathode gas discharge tubes.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... discharge tubes designed to demonstrate the effects of a flow of electrons or the production of x-radiation... electron flow is produced and sustained by ionization of contained gas atoms and ion bombardment of the... the ions of one sign produced in air when all electrons liberated by photons in a volume element of...

  2. 21 CFR 1020.20 - Cold-cathode gas discharge tubes.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... discharge tubes designed to demonstrate the effects of a flow of electrons or the production of x-radiation... electron flow is produced and sustained by ionization of contained gas atoms and ion bombardment of the... the ions of one sign produced in air when all electrons liberated by photons in a volume element of...

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

    PubMed

    Ceh, Justin; Youd, Tom; Mastrovich, Zach; Peterson, Cody; Khan, Sarah; Sasser, Todd A; Sander, Ian M; Doney, Justin; Turner, Clark; Leevy, W Matthew

    2017-02-24

    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 99m Technetium 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.

  4. Depiction of Health Effects of Electronic Cigarettes on YouTube

    PubMed Central

    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

  5. Ab initio calculations for industrial materials engineering: successes and challenges.

    PubMed

    Wimmer, Erich; Najafabadi, Reza; Young, George A; Ballard, Jake D; Angeliu, Thomas M; Vollmer, James; Chambers, James J; Niimi, Hiroaki; Shaw, Judy B; Freeman, Clive; Christensen, Mikael; Wolf, Walter; Saxe, Paul

    2010-09-29

    Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.

  6. A highly accurate ab initio potential energy surface for methane.

    PubMed

    Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter

    2016-09-14

    A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.

  7. Integrated testing of the Thales LPT9510 pulse tube cooler and the iris LCCE electronics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Johnson, Dean L.; Rodriguez, Jose I.; Carroll, Brian A.

    The Jet Propulsion Laboratory (JPL) has identified the Thales LPT9510 pulse tube cryocooler as a candidate low cost cryocooler to provide active cooling on future cost-capped scientific missions. The commercially available cooler can provide refrigeration in excess of 2 W at 100K for 60W of power. JPL purchased the LPT9510 cooler for thermal and dynamic performance characterization, and has initiated the flight qualification of the existing cooler design to satisfy near-term JPL needs for this cooler. The LPT9510 has been thermally tested over the heat reject temperature range of 0C to +40C during characterization testing. The cooler was placed onmore » a force dynamometer to measure the selfgenerated vibration of the cooler. Iris Technology has provided JPL with a brass board version of the Low Cost Cryocooler Electronics (LCCE) to drive the Thales cooler during characterization testing. The LCCE provides precision closed-loop temperature control and embodies extensive protection circuitry for handling and operational robustness; other features such as exported vibration mitigation and low frequency input current filtering are envisioned as options that future flight versions may or may not include based upon the mission requirements. JPL has also chosen to partner with Iris Technology for the development of electronics suitable for future flight applications. Iris Technology is building a set of radiation-hard, flight-design electronics to deliver to the Air Force Research Laboratory (AFRL). Test results of the thermal, dynamic and EMC testing of the integrated Thales LPT9510 cooler and Iris LCCE electronics is presented here.« less

  8. Protective tubes for sodium heated water tubes

    DOEpatents

    Essebaggers, Jan

    1979-01-01

    A heat exchanger in which water tubes are heated by liquid sodium which minimizes the results of accidental contact between the water and the sodium caused by failure of one or more of the water tubes. A cylindrical protective tube envelopes each water tube and the sodium flows axially in the annular spaces between the protective tubes and the water tubes.

  9. A Low Cost Traveling Wave Tube for Wireless Communications

    NASA Technical Reports Server (NTRS)

    Vancil, Bernard Kenneth; Wintucky, Edwin G.; Williams, W. D. (Technical Monitor)

    2002-01-01

    Demand for high data rate wireless communications is pushing up amplifier power, bandwidth and frequency requirements. Some systems are using vacuum electron devices again because solid-state power amplifiers are not able to efficiently meet the new requirements. The traveling wave tube is the VED of choice because of its excellent broadband capability as well as high power efficiency and frequency. But TWTs are very expensive on a per watt basis below about 200 watts of output power. We propose a new traveling wave tube that utilizes cathode ray tube construction technology and electrostatic focusing. We believe the tube can be built in quantity for under $1,000 each. We discuss several traveling wave tube slow wave circuits that lend themselves to the new construction. We will present modeling results and data on prototype devices.

  10. Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Acharya, Nikita, E-mail: acharyaniks30@gmail.com; Fatima, Bushra; Sanyal, Sankar P.

    2016-05-06

    The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

  11. Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

    NASA Astrophysics Data System (ADS)

    Rosenow, Phil; Bannow, Lars C.; Fischer, Eric W.; Stolz, Wolfgang; Volz, Kerstin; Koch, Stephan W.; Tonner, Ralf

    2018-02-01

    While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The origin of the computational problems is the strong distortion exerted by the N atoms on most host materials. Here, these issues are resolved by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, it is shown that the distortion field of a single N atom must be allowed to decrease so far that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing us to compute band gaps in very good agreement with experimentally derived reference values. In addition to existing approaches, these results offer a promising ab initio avenue to the electronic structure of dilute nitride semiconductor compounds.

  12. Ab initio molecular simulations with numeric atom-centered orbitals

    NASA Astrophysics Data System (ADS)

    Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

    2009-11-01

    We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

  13. Numerical Study of a 10 K Two Stage Pulse Tube Cryocooler with Precooling Inside the Pulse Tube

    NASA Astrophysics Data System (ADS)

    Xiaomin, Pang; Xiaotao, Wang; Wei, Dai; Jianyin, Hu; Ercang, Luo

    2017-02-01

    High efficiency cryocoolers working below 10 K have many applications such as cryo-pump, superconductor cooling and cryogenic electronics. This paper presents a thermally coupled two-stage pulse tube cryocooler system and its numeric analysis. The simulation results indicate that temperature distribution in the pulse tube has a significant impact on the system performance. So a precooling heat exchanger is put inside the second stage pulse tube for a deep investigation on its influence on the system performance. The influences of operating parameters such as precooling temperature, location of the precooling heat exchanger are discussed. Comparison of energy losses apparently show the advantages of the configuration which leads to an improvement on the efficiency. Finally, the cryocooler is predicted to be able to reach a relative Carnot efficiency of 10.7% at 10 K temperature.

  14. Early Results from the First Year of Observations by the Atacama B-mode Search (ABS)

    NASA Astrophysics Data System (ADS)

    Simon, Sara M.; ABS Collaboration

    2013-06-01

    The Atacama B-mode Search (ABS) instrument, which began observation in February of 2012, is a crossed-Dragone telescope located at an elevation of 5100 m in the Atacama Desert in Chile. The primary scientific goal of ABS is to measure the B-mode polarization spectrum of the Cosmic Microwave Background (CMB) from multipole moments of about l=50 to l=500, a range that includes the primordial B-mode peak. Unlike most current polarization experiments, ABS features a cryogenic telescope and a warm half-wave plate used to modulate the polarization of the incoming light. The ABS focal plane array consists of 240 pixels designed for observation at 150 GHz by the TRUCE collaboration. Each pixel has its own individual, single-moded feedhorn and contains two transition-edge sensor (TES) bolometers sensitive to orthogonal polarizations. The detectors are read out using time domain multiplexing so that the thermal loading of the readout electronics does not heat the focal plane. I will present early results from the first year of ABS data.

  15. COLD CATHODE DECADE TUBES AS ADDRESS ELEMENTS & CHANNEL STORES IN MULTICHANNEL ANALYZER SYSTEMS

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Parwardhan, P.K.; Phadnis, M.G.

    1963-07-01

    ABS>The application of dekatron tubes in address logic and channel stores in multichannel analyzer systems is considered, and circuits for dekatron drive developed for this purpose are discussed. The glow dynamics in such circuits is explained on the basis of the new concept of alpha and beta transfers. A brief account of the design and performance (bringing out the effect of certain parameters on overall performance) of an integrated 100-channel analyzer system, which incorporates the new circuits, is also included. (auth)

  16. Ab-initio study of liquid systems: Concentration dependence of electrical resistivity of binary liquid alloy Rb1-xCsx

    NASA Astrophysics Data System (ADS)

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

    2013-02-01

    The electrical resistivity (ρL) of Rb1-XCsX binary alloys has been made calculated using Troullier Martins ab-initio pseudopotentials. The present results of the electrical resistivity (ρL) of Rb1-XCsX binary alloys have been found in good agreement with the experimental results. These results suggest that ab-initio approach for calculating electrical resistivity is quite successful in explaining the electronic transport properties of binary Liquid alloys. Hence ab-initio pseudopotentials can be used instead of model pseudopotentials having problem of transferability.

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

    NASA Astrophysics Data System (ADS)

    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.

  18. Air Liquide's pulse tube cryocooler systems for space applications

    NASA Astrophysics Data System (ADS)

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

    2009-05-01

    Thanks to important development efforts completed internally and with the European Space Agency (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 maximal 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 ESA 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.

  19. [Increasing the anode characteristics of sharp-focused Coolidge X-ray tubes by changing from a high to a low vacuum].

    PubMed

    Kanikovskiĭ, V B

    2002-01-01

    The anode characteristics of up-to-date sharp-focused Coolidge X-ray tubes are analyzed. The reason for differences in the real anode characteristics from theoretical ones has been found to be a higher tube gas pressure than that accepted. There is evidence that there are new third-class X-tubes--electronic tubes with compensation for negative volumetric charge of electrons with positive gas ions.

  20. Phonon limited electronic transport in Pb

    NASA Astrophysics Data System (ADS)

    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 \

  1. A vacuum-sealed miniature X-ray tube based on carbon nanotube field emitters

    NASA Astrophysics Data System (ADS)

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

    2012-05-01

    A vacuum-sealed miniature X-ray tube based on a carbon nanotube field-emission electron source has been demonstrated. The diameter of the X-ray tube is 10 mm; the total length of the tube is 50 mm, and no external vacuum pump is required for the operation. The maximum tube voltage reaches up to 70 kV, and the X-ray tube generates intense X-rays with the air kerma strength of 108 Gy·cm2 min-1. In addition, X-rays produced from the miniature X-ray tube have a comparatively uniform spatial dose distribution.

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

    PubMed

    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.

  3. Clinical use and material wear of polymeric tracheostomy tubes.

    PubMed

    Björling, Gunilla; Axelsson, Sara; Johansson, Unn-Britt; Lysdahl, Michael; Markström, Agneta; Schedin, Ulla; Aune, Ragnhild E; Frostell, Claes; Karlsson, Sigbritt

    2007-09-01

    The objectives were to compare the duration of use of polymeric tracheostomy tubes, i.e., silicone (Si), polyvinyl chloride (PVC), and polyurethane (PU), and to determine whether surface changes in the materials could be observed after 30 days of patient use. Data were collected from patient and technical records for all tracheostomized patients attending the National Respiratory Center in Sweden. In the surface study, 19 patients with long-term tracheostomy were included: six with Bivona TTS Si tubes, eight with Shiley PVC tubes, and five with Trachoe Twist PU tubes. All tubes were exposed in the trachea for 30 days before being analyzed by scanning electron microscopy (SEM) and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR). New tubes and tubes exposed in phosphate-buffered saline were used as reference. Si tubes are used for longer periods of time than those made of PVC (P<.0001) and PU (P=.021). In general, all polymeric tubes were used longer than the recommended 30-day period. Eighteen of the 19 tubes exposed in patients demonstrated, in one or more areas of the tube, evident surface changes. The morphologic changes identified by SEM correlate well with the results obtained by ATR-FTIR. Si tracheostomy tubes are in general used longer than those made of PVC and PU. Most of the tubes exposed in the trachea for 30 days suffered evident surface changes, with degradation of the polymeric chains as a result.

  4. Operating a Geiger-Muller Tube Using a PC Sound Card

    ERIC Educational Resources Information Center

    Azooz, A. A.

    2009-01-01

    In this paper, a simple MATLAB-based PC program that enables the computer to function as a replacement for the electronic scalar-counter system associated with a Geiger-Muller (GM) tube is described. The program utilizes the ability of MATLAB to acquire data directly from the computer sound card. The signal from the GM tube is applied to the…

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

    NASA Astrophysics Data System (ADS)

    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.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.

    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 numbermore » 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.« less

  7. On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

    PubMed

    Malbon, Christopher L; Zhu, Xiaolei; Guo, Hua; Yarkony, David R

    2016-12-21

    For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. In this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. The use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.

  8. Data and Analysis of the Double Stars STFA 10AB and STFA 1744AB

    NASA Astrophysics Data System (ADS)

    Arcilla, Marisa; Bowden, Sam; DeBlase, Jacqueline; Hall, Anthony; Hall, Corielyn; Hernandez, Alyssa; Renna, Danielle; Rodriguez, Fatima; Salazar, Cassandra; Sanchez, Andres; Teeter, Dayton; Brewer, Mark; Funk, Benjamin; Gillette, Travis; Sharpe, Scott

    2017-04-01

    Eighth grade students at Vanguard Preparatory School measured the double stars STFA 10AB and STFA 1744AB. A 22-inch Newtonian Alt/Az telescope and a 14-inch Celestron Schmidt Cassegrain telescope were used. The star Bellatrix was used as the calibration star to determine the scale constant of the 22-inch telescope to be 7.8 “/tick marks. The double star STFA 1744AB was used as the calibration star to determine the scale constant of the 14-inch telescope to be 5.1 “/tick marks. The separation and position angle of STFA 10AB was determined by the 22-inch telescope to be 347.9” and 339.3°. The separation and position angle of STFA 1744AB was determined by the 14-inch telescope to be 3.6” and 158.1°. The measurements that were calculated were compared to the most recent measurements listed in the Washington Double Star Catalog.

  9. Theoretical determination of molecular structure and conformation. Part X. Geometry and puckering potential of azetidine, (CH 2) 3NH, combination of electron diffraction and ab initio studies

    NASA Astrophysics Data System (ADS)

    Cremer, Dieter; Dorofeeva, Olga V.; Mastryukov, Vladimir S.

    1981-09-01

    Restricted Hartree—Fock calculations on 21 planar and puckered conformers of azetidine have been done employing a split valence basis augmented by d functions. Complete geometry optimizations have been performed for eight conformers. In this way the puckering potential of azetidine is explored over the range -40° < ø (puckering angle) < 40°, for both sp3 and sp2 hybridization of the nitrogen atom. In its equatorial form, azetidine is slightly more puckered than cyclobutane. This is because of a decrease of van der Waals' repulsion between H atoms. Charge effects lead to destabilization of the axial forms. There is only moderate coupling between puckering and methylene group rocking. Previously published electron diffraction (ED) data are reinvestigated using vibrational corrections and information from the ab initio calculations. On the basis of this MO constrained ED (MOCED) analysis a puckering angle φ = 35.1(1.8)° is found. Observed rg and re bond distances are compared with ab initio values.

  10. 150K - 200K miniature pulse tube cooler for micro satellites

    NASA Astrophysics Data System (ADS)

    Chassaing, Clément; Butterworth, James; Aigouy, Gérald; Daniel, Christophe; Crespin, Maurice; Duvivier, Eric

    2014-01-01

    Air Liquide is working with the CNES and Steel électronique in 2013 to design, manufacture and test a Miniature Pulse Tube Cooler (MPTC) to cool infrared detectors for micro-satellite missions. The cooler will be particularly adapted to the needs of the CNES MICROCARB mission to study atmospheric Carbon Dioxide which presents absorption lines in the thermal near infrared, at 1.6 μm and 2.0 μm. The required cooler temperature is from 150 to 200K with cooling power between 1 and 3 watts. The overall electrical power budget including electronics is less than 20W with a 288-300K rejection temperature. Particular attention is therefore paid to optimizing overall system efficiency. The active micro vibration reduction system and thermal control systems already developed for the Air Liquide Large Pulse Tube Cooler (LPTC) are currently being implemented into a new high efficiency electronic architecture. The presented work concerns the new cold finger and electronic design. The cooler uses the compressor already developed for the 80K Miniature Pulse Tube Cryocooler. This Pulse Tube Cooler addresses the requirements of space missions where extended continuous operating life time (>5 years), low mass and low micro vibration levels are critical.

  11. 150K - 200K miniature pulse tube cooler for micro satellites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chassaing, Clément; Butterworth, James; Aigouy, Gérald

    Air Liquide is working with the CNES and Steel électronique in 2013 to design, manufacture and test a Miniature Pulse Tube Cooler (MPTC) to cool infrared detectors for micro-satellite missions. The cooler will be particularly adapted to the needs of the CNES MICROCARB mission to study atmospheric Carbon Dioxide which presents absorption lines in the thermal near infrared, at 1.6 μm and 2.0 μm. The required cooler temperature is from 150 to 200K with cooling power between 1 and 3 watts. The overall electrical power budget including electronics is less than 20W with a 288-300K rejection temperature. Particular attention ismore » therefore paid to optimizing overall system efficiency. The active micro vibration reduction system and thermal control systems already developed for the Air Liquide Large Pulse Tube Cooler (LPTC) are currently being implemented into a new high efficiency electronic architecture. The presented work concerns the new cold finger and electronic design. The cooler uses the compressor already developed for the 80K Miniature Pulse Tube Cryocooler. This Pulse Tube Cooler addresses the requirements of space missions where extended continuous operating life time (>5 years), low mass and low micro vibration levels are critical.« less

  12. Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yamamoto, Takeshi; Kato, Shigeki

    2007-06-14

    In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schroedinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schroedinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes inmore » this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  14. Electronic Excitations of Alkali-Alkaline Earth Diatomic Molecules - Results from AB Initio Calculations

    NASA Astrophysics Data System (ADS)

    Pototschnig, Johann V.; Krois, Günter; Lackner, Florian; Ernst, Wolfgang E.

    2014-06-01

    Recently interest in polar diatomic molecules with a magnetic dipole moment has been growing. An example for such molecules is the combination of an alkali metal atom and an alkaline earth metal atom. These systems are quite small, containing only three valence electrons. Nevertheless calculations of excited states are challenging. Ab initio calculations for two sample systems, LiCa and RbSr, will be presented. The potential energy curves and transition dipole moments for the ground state and several excited states were determined, up to 25000 wn for LiCa and up to 22000 wn for RbSr. Multireference configuration interaction calculations (MRCI) based on complete active space self-consistent field wave functions (CASSCF) were used to determine the properties of the system as implemented in the MOLPRO software package. Effective core potentials (ECPs) and core polarization potentials (CCPs) were applied to reduce the computational effort, while retaining accuracy. The similarities and differences of the two systems will be discussed. In both systems the accurate description of the asymptotic values of the PECs corresponding to atomic D-states proved to be difficult. The results will be compared to recent experiments, showing that a combination of theory and experiment gives a reliable description of the systems. G. Krois, J.V. Pototschnig, F. Lackner and W.E. Ernst, J. Phys. Chem. A, 117, 13719-13731 (2013) H.-J. Werner and P. J. Knowles and G. Knizia and F. R. Manby and M. {Schütz} et al., MOLPRO, version 2010.1, see http://www.molpro.net/

  15. Cooperative inter- and intra-layer lattice dynamics of photoexcited multi-walled carbon nanotubes studied by ultrafast electron diffraction.

    PubMed

    Sun, Shuaishuai; Li, Zhongwen; Li, Zi-An; Xiao, Ruijuan; Zhang, Ming; Tian, Huanfang; Yang, Huaixin; Li, Jianqi

    2018-04-26

    Optical tuning and probing ultrafast structural response of nanomaterials driven by electronic excitation constitute a challenging but promising approach for understanding microscopic mechanisms and applications in microelectromechanical systems and optoelectrical devices. Here we use pulsed electron diffraction in a transmission electron microscope to investigate laser-induced tubular lattice dynamics of multi-walled carbon nanotubes (MWCNTs) with varying laser fluence and initial specimen temperature. Our photoexcitation experiments demonstrate cooperative and inverse collective atomic motions in intralayer and interlayer directions, whose strengths and rates depend on pump fluence. The electron-driven and thermally driven structural responses with opposite amplitudes cause a crossover between intralayer and interlayer directions. Our ab initio calculations support these findings and reveal that electrons excited from π to π* orbitals in a carbon tube weaken the intralayer bonds while strengthening the interlayer bonds along the radial direction. Moreover, by probing the structural dynamics of MWCNTs at initial temperatures of 300 and 100 K, we uncover the concomitance of thermal and nonthermal dynamical processes and their mutual influence in MWCNTs. Our results illustrate the nature of electron-driven nonthermal process and electron-phonon thermalization in the MWCNTs, and bear implications for the intricate energy conversion and transfer in materials at the nanoscale.

  16. Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

    NASA Astrophysics Data System (ADS)

    Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

    2018-01-01

    The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

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

    PubMed

    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.

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

    PubMed Central

    Yang, Lina; Minnich, Austin J.

    2017-01-01

    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. PMID:28290484

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mirzakhanian, L; Benmakhlouf, H; Seuntjens, J

    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 aremore » 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

  20. Pollen tube reuses intracellular components of nucellar cells undergoing programmed cell death in Pinus densiflora.

    PubMed

    Hiratsuka, Rie; Terasaka, Osamu

    2011-04-01

    Through the process known as programmed cell death (PCD), nucelli of Pinus densiflora serve as the transmitting tissue for growth of the pollen tube. We sought to clarify the processes of degradation of nucellar cell components and their transport to the pollen tube during PCD in response to pollen tube penetration of such nucelli. Stimulated by pollination, synthesis of large amounts of starch grains occurred in cells in a wide region of the nucellus, but as the pollen tube penetrated the nucellus, starch grains were degraded in amyloplasts of nucellar cells. In cells undergoing PCD, electron-dense vacuoles with high membrane contrast appeared, assumed a variety of autophagic structures, expanded, and ultimately collapsed and disappeared. Vesicles and electron-dense amorphous materials were released inside the thickened walls of cells undergoing PCD, and those vesicles and materials reaching the pollen tube after passing through the extracellular matrix were taken into the tube by endocytosis. These results show that in PCD of nucellar cells, intracellular materials are degraded in amyloplasts and vacuoles, and some of the degraded material is supplied to the pollen tube by vesicular transport to support tube growth.

  1. Tube support

    DOEpatents

    Mullinax, Jerry L.

    1988-01-01

    A tube support for supporting horizontal tubes from an inclined vertical support tube passing between the horizontal tubes. A support button is welded to the vertical support tube. Two clamping bars or plates, the lower edges of one bearing on the support button, are removably bolted to the inclined vertical tube. The clamping bars provide upper and lower surface support for the horizontal tubes.

  2. Tapered pulse tube for pulse tube refrigerators

    DOEpatents

    Swift, Gregory W.; Olson, Jeffrey R.

    1999-01-01

    Thermal insulation of the pulse tube in a pulse-tube refrigerator is maintained by optimally varying the radius of the pulse tube to suppress convective heat loss from mass flux streaming in the pulse tube. A simple cone with an optimum taper angle will often provide sufficient improvement. Alternatively, the pulse tube radius r as a function of axial position x can be shaped with r(x) such that streaming is optimally suppressed at each x.

  3. TUBE TESTER

    DOEpatents

    Gittings, H.T. Jr.; Kalbach, J.F.

    1958-01-14

    This patent relates to tube testing, and in particular describes a tube tester for automatic testing of a number of vacuum tubes while in service and as frequently as may be desired. In it broadest aspects the tube tester compares a particular tube with a standard tube tarough a difference amplifier. An unbalanced condition in the circuit of the latter produced by excessive deviation of the tube in its characteristics from standard actuates a switch mechanism stopping the testing cycle and indicating the defective tube.

  4. CRT electron-optical system

    NASA Astrophysics Data System (ADS)

    Shirai, Shoji

    1995-09-01

    CRT is the most successful electron optical system, commercially. Over a hundred million systems are produced each year, and distributed to the whole world as television sets or personal computers. Therefore, the system has to be extremely cost and power effective, and ergonomics is the important issue at its design. Also, CRT has to be bright enough to be watched in the luminous living or office room. Therefore, electron beam current and anode voltage (CRT screen voltage) are as high as 0.5 to 7 mA and 20 to 33 kV, respectively. These unique restrictions cause unique electron lens design such as in-line rotationally asymmetrical lens or dynamic quadrupole lens and deflection yoke design such as self converging deflection yoke which produces barrel shaped vertical and pin-cushion shaped horizontal magnetic fields. In this paper the recent technical advancement and future trends of the CRT electron optical system will be discussed. The discussion will be restricted only to the picture tube, and other devices such as camera tube, oscilloscope tube will be excluded.

  5. High Yield Chemical Vapor Deposition Growth of High Quality Large-Area AB Stacked Bilayer Graphene

    PubMed Central

    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

  6. Texture control of zircaloy tubing during tube reduction

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nagai, N.; Kakuma, T.; Fujita, K.

    1982-01-01

    Seven batches of Zircaloy-2 nuclear fuel cladding tubes with different textures were processed from tube shells of the same size, by different reduction routes, using pilger and 3-roll mills. Based on the texture data of these tubes, the texture control of Zircaloy tubing, the texture gradient across the wall, and the texture change during annealing were studied. The deformation texture of Zicaloy-2 tubing was dependent on the tool's curvature and was independent of the dimensions of the mother tubes. The different slopes of texture gradients were observed between the tubing of higher strain ration and that of lower strain ratio.

  7. Ab initio electron propagator calculations of transverse conduction through DNA nucleotide bases in 1-nm nanopore corroborate third generation sequencing.

    PubMed

    Kletsov, Aleksey A; Glukhovskoy, Evgeny G; Chumakov, Aleksey S; Ortiz, Joseph V

    2016-01-01

    The conduction properties of DNA molecule, particularly its transverse conductance (electron transfer through nucleotide bridges), represent a point of interest for DNA chemistry community, especially for DNA sequencing. However, there is no fully developed first-principles theory for molecular conductance and current that allows one to analyze the transverse flow of electrical charge through a nucleotide base. We theoretically investigate the transverse electron transport through all four DNA nucleotide bases by implementing an unbiased ab initio theoretical approach, namely, the electron propagator theory. The electrical conductance and current through DNA nucleobases (guanine [G], cytosine [C], adenine [A] and thymine [T]) inserted into a model 1-nm Ag-Ag nanogap are calculated. The magnitudes of the calculated conductance and current are ordered in the following hierarchies: gA>gG>gC>gT and IG>IA>IT>IC correspondingly. The new distinguishing parameter for the nucleobase identification is proposed, namely, the onset bias magnitude. Nucleobases exhibit the following hierarchy with respect to this parameter: Vonset(A)

  8. AB INITIO Molecular Dynamics Simulations of Water Under Static and Shock Compressed Conditions

    NASA Astrophysics Data System (ADS)

    Goldman, Nir; Fried, Laurence E.; Mundy, Christopher J.; Kuo, I.-F. William; Curioni, Alessandro; Reed, Evan J.

    2007-12-01

    We report herein a series of ab initio simulations of water under both static and shocked conditions. We have calculated the coherent x-ray scattering intensity of several phases of water under high pressure, using ab initio Density Functional Theory (DFT). We provide new atomic scattering form factors for water at extreme conditions, which take into account frequently neglected changes in ionic charge and electron delocalization. We have also simulated liquid water undergoing shock loading of velocities from 5-11 km/s using the Multi-Scale Shock Technique (MSST). We show that Density Functional Theory (DFT) molecular dynamics results compare extremely well to experiments on the water shock Hugoniot.

  9. Mars Life? - Microscopic Tube-like Structures

    NASA Image and Video Library

    1996-08-09

    This high-resolution scanning electron microscope image shows an unusual tube-like structural form that is less than 1/100th the width of a human hair in size found in meteorite ALH84001, a meteorite believed to be of Martian origin. http://photojournal.jpl.nasa.gov/catalog/PIA00288

  10. Registration of nine sorghum seed parent (A/B) lines

    USDA-ARS?s Scientific Manuscript database

    Nine sorghum [Sorghum bicolor (L.) Moench] A1 cyto plasmic-genic male sterile seed parent (A) and their maintainer (B) lines [KS 133A/B, KS 134A/B, KS 135A/B, KS 136A/B, KS 137A/B, KS 138A/B, KS 139A/B, KS 140A/B and KS 141A/B] were released by the Kansas State University, Agricultural Research Cent...

  11. Electron transport in extended carbon-nanotube/metal contacts: Ab initio based Green function method

    NASA Astrophysics Data System (ADS)

    Fediai, Artem; Ryndyk, Dmitry A.; Cuniberti, Gianaurelio

    2015-04-01

    We have developed a new method that is able to predict the electrical properties of the source and drain contacts in realistic carbon nanotube field effect transistors (CNTFETs). It is based on large-scale ab initio calculations combined with a Green function approach. For the first time, both internal and external parts of a realistic CNT-metal contact are taken into account at the ab initio level. We have developed the procedure allowing direct calculation of the self-energy for an extended contact. Within the method, it is possible to calculate the transmission coefficient through a contact of both finite and infinite length; the local density of states can be determined in both free and embedded CNT segments. We found perfect agreement with the experimental data for Pd and Al contacts. We have explained why CNTFETs with Pd electrodes are p -type FETs with ohmic contacts, which can carry current close to the ballistic limit (provided contact length is large enough), whereas in CNT-Al contacts transmission is suppressed to a significant extent, especially for holes.

  12. Concentration dependence of electrical resistivity of binary liquid alloy HgZn: Ab-initio study

    NASA Astrophysics Data System (ADS)

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

    2013-06-01

    The electrical resistivity of HgZn liquid alloy has been made calculated using Troullier and Martins ab-initio pseudopotential as a function of concentration. Hard sphere diameters of Hg and Zn are obtained through the inter-ionic pair potential have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. These results suggest that ab-initio approach for calculating electrical resistivity is quite successful in explaining the electronic transport properties of binary Liquid alloys.

  13. mAbs: a business perspective.

    PubMed

    Scolnik, Pablo A

    2009-01-01

    The twenty two monoclonal antibodies (mAbs) currently marketed in the U.S. have captured almost half of the top-20 U.S. therapeutic biotechnology sales for 2007. Eight of these products have annual sales each of more than $1 B, were developed in the relatively short average period of six years, qualified for FDA programs designed to accelerate drug approval, and their cost has been reimbursed liberally by payers. With growth of the product class driven primarily by advancements in protein engineering and the low probability of generic threats, mAbs are now the largest class of biological therapies under development. The high cost of these drugs and the lack of generic competition conflict with a financially stressed health system, setting reimbursement by payers as the major limiting factor to growth. Advances in mAb engineering are likely to result in more effective mAb drugs and an expansion of the therapeutic indications covered by the class. The parallel development of biomarkers for identifying the patient subpopulations most likely to respond to treatment may lead to a more cost-effective use of these drugs. To achieve the success of the current top-tier mAbs, companies developing new mAb products must adapt to a significantly more challenging commercial environment.

  14. Electron Gun For Multiple Beam Klystron Using Magnetic Focusing

    DOEpatents

    Ives, R. Lawrence; Miram, George; Krasnykh, Anatoly

    2004-07-27

    An RF device comprising a plurality of drift tubes, each drift tube having a plurality of gaps defining resonant cavities, is immersed in an axial magnetic field. RF energy is introduced at an input RF port at one of these resonant cavities and collected at an output RF port at a different RF cavity. A plurality of electron beams passes through these drift tubes, and each electron beam has an individual magnetic shaping applied which enables confined beam transport through the drift tubes.

  15. Molecular structure and conformational composition of methyl chloroacetate: An electron-diffraction and ab initio molecular orbital investigation

    NASA Astrophysics Data System (ADS)

    Aarset, Kirsten; Boldermo, Kjell Gunnar; Hagen, Kolbjørn

    2010-08-01

    The molecular structure and conformational composition of methyl chloroacetate, H 2ClC sbnd C( dbnd O) sbnd O sbnd CH 3, have been determined by gas-phase electron-diffraction (GED), using results from ab initio molecular orbital calculations (HF, MP2 and MP3/6-311+G(d,p)) to obtain constraints on some of the structural parameters. The molecules exist in the gas-phase at 25 °C as a mixture of two stable conformers: syn with C sbnd Cl eclipsing C dbnd O and gauche with C sbnd H approximately eclipsing C dbnd O. In both of these conformers O sbnd CH 3 is also eclipsing C dbnd O. The experimentally observed conformational composition at 25 °C was 36(8)% syn and 64(8)% gauche (parenthesised values are 2 σ), corresponding to a free energy difference between conformers of ΔGexp° = 1.4(9) kJ/mol. The corresponding theoretical values obtained for Δ G° are 1.1 kJ/mol (HF), 2.3 kJ/mol (MP2), and 2.4 kJ/mol (MP3). The results for the principal distances ( rh1) and angles ( ∠h1) for the major gauche conformer obtained from the combined GED/ ab initio study (2 σ uncertainties) are r(CO sbnd CCl) = 1.502(9) Å, r(C sbnd H) = 1.084(6) Å (average value), r(C sbnd Cl) = 1.782(4) Å, r(C dbnd O) = 1.213(4) Å, r(CO sbnd O) = 1.346(4) Å, r(CH 3sbnd O) = 1.468(10) Å, ∠C sbnd C sbnd Cl = 110.0(6)°, ∠C sbnd C dbnd O = 124.7(6)°, ∠C sbnd C sbnd O = 108.3(10)°, ∠C sbnd O sbnd C = 115.9(8)°, ϕ(Cl sbnd C sbnd C dbnd O) = 111(2)°, ϕ(C sbnd O sbnd C dbnd O) = 3(3)°.

  16. Theory and simulation of ion noise in microwave tubes

    NASA Astrophysics Data System (ADS)

    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.

  17. Overmoded W-Band Traveling Wave Tube Amplifier

    DTIC Science & Technology

    2014-11-24

    developing high power tubes for use in that frequency range. In addition , there is a window at 220 GHz which is also an area of large development for...equipment. operation. Figure 1-4 shows electronic warfare applications, which involve disrupting electronic systems with high power microwave and millimeter...requiring gyrotrons to power the high -energy beam and a large transport vehicle. In addition to being difficult to transport, it is currently incapable

  18. Comparative study of ab initio nonradiative recombination rate calculations under different formalisms

    NASA Astrophysics Data System (ADS)

    Shi, Lin; Xu, Ke; Wang, Lin-Wang

    2015-05-01

    Nonradiative carrier recombination is of both great applied and fundamental importance, but the correct ab initio approaches to calculate it remain to be inconclusive. Here we used five different approximations to calculate the nonradiative carrier recombinations of two complex defect structures GaP :Z nGa-OP and GaN :Z nGa-VN , and compared the results with experiments. In order to apply different multiphonon assisted electron transition formalisms, we have calculated the electron-phonon coupling constants by ab initio density functional theory for all phonon modes. Compared with different methods, the capture coefficients calculated by the static coupling theory are 4.30 ×10-8 and 1.46 ×10-7c m3/s for GaP :Z nGa-OP and GaN :Z nGa-VN , which are in good agreement with the experiment results, (4-1+2) ×10-8 and 3.0 ×10-7c m3/s , respectively. We also provided arguments for why the static coupling theory should be used to calculate the nonradiative decays of semiconductors.

  19. Ab initio calculation of the ion feature in x-ray Thomson scattering.

    PubMed

    Plagemann, Kai-Uwe; Rüter, Hannes R; Bornath, Thomas; Shihab, Mohammed; Desjarlais, Michael P; Fortmann, Carsten; Glenzer, Siegfried H; Redmer, Ronald

    2015-07-01

    The spectrum of x-ray Thomson scattering is proportional to the dynamic structure factor. An important contribution is the ion feature which describes elastic scattering of x rays off electrons. We apply an ab initio method for the calculation of the form factor of bound electrons, the slope of the screening cloud of free electrons, and the ion-ion structure factor in warm dense beryllium. With the presented method we can calculate the ion feature from first principles. These results will facilitate a better understanding of x-ray scattering in warm dense matter and an accurate measurement of ion temperatures which would allow determining nonequilibrium conditions, e.g., along shock propagation.

  20. Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

    NASA Technical Reports Server (NTRS)

    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.

  1. Electronic states in oxidized NaxCoO2 as revealed by X-ray absorption spectroscopy coupled with ab initio calculation

    NASA Astrophysics Data System (ADS)

    Niwa, Hideharu; Higashiyama, Kazuyuki; Amaha, Kaoru; Kobayashi, Wataru; Moritomo, Yutaka

    2018-04-01

    Layered cobalt oxides are promising cathode materials for sodium ion secondary batteries (SIBs). By combined study of the X-ray absorption spectroscopy (XAS) around the O K-edge and ab initio calculation, we investigated the electronic state of the NaxCoO2 with different oxidization state, i.e, in O3-Na0.91CoO2 (CoO2-0.91) and P2-Na0.66CoO2 (CoO2-0.66). The O K-edge spectra in the pre-edge (529-536 eV) region shows significant change with oxidization of NaxCoO2. In O3-Na0.91CoO2, the spectra shows an intense band (B band) at 531 eV. In P2-Na0.66CoO2, the spectral weight of the B band increases and a new band (A band) appears at 530 eV. These spectral changes are qualitatively reproduced by the calculated partial density of states (pDOSs) of O3-NaCoO2 and P2-Na1/2CoO2. These results indicate that the electrons are partially removed from the O 2p state with oxidization of NaxCoO2.

  2. Platelet-Derived Growth Factor in the Ovarian Follicle Attracts the Stromal Cells of the Fallopian Tube Fimbriae

    PubMed Central

    Chen, Chiu-Hua; Hsu, Che-Fang; Huang, Rui-Len; Ding, Dah-Ching; Chu, Tang-Yuan

    2016-01-01

    During human ovulation, the fallopian tube fimbriae must move to the ovulation site to catch the oocyte. As the tissue-of-origin of the majority of ovarian high-grade serous carcinoma (HGSC), the fallopian tube fimbriae carrying a precursor cancer lesion may also approach the ovulatory site for metastasis. We hypothesize that platelet-derived growth factor (PDGF) in mature follicle fluid (FF) attracts the migration of PDGFR-expressing fimbriae toward the ovulating follicle. We observed that more PDGFR-β was expressed in the distal part than in the proximal parts of the fallopian tube, particularly in stromal cells in the lamina propria. The stromal cells, but not the epithelial cells, from normal fimbriae and fallopian tube HGSC were highly chemotactic to mature FF. The chemotactic activities were positively correlated with PDGF-BB and estradiol levels in FF and were abolished by a blocking antibody of PDGFR-β and by tyrosine kinase inhibitor imatinib. When PDGF-BB/AB was depleted from the FF, more than 80% of chemotaxis activities were diminished. This study suggests an ovarian follicle-directed and PDGF-dependent attraction of fallopian tube fimbriae before ovulation. The same mechanism may also be crucial for the ovarian homing of HGSC, which largely originates in the fimbriae. PMID:27379403

  3. Electronic coupling in long-range electron transfer

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Newton, M.D.

    1996-12-31

    One of the quantities crucial in controlling electron transfer (et) kinetics is the donor/acceptor electronic coupling integral (HDA). Recent theoretical models for HDA will be presented, and the results of ab initio computational implementation will be reported and analyzed for several metal-to-metal ligand charge transfer processes in complex molecular aggregates. New procedures for defining diabatic states, including a generalization of the Mulliken-Hush model, allow applications to optical and excited state as well as ground state et in a many-state framework.

  4. Ab initio vel ex eventu

    NASA Astrophysics Data System (ADS)

    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.

  5. Simulation of Noise in a Traveling Wave Tube

    NASA Astrophysics Data System (ADS)

    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.

  6. Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure

    NASA Astrophysics Data System (ADS)

    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.

  7. Dispersion Interactions between Rare Gas Atoms: Testing the London Equation Using ab Initio Methods

    ERIC Educational Resources Information Center

    Halpern, Arthur M.

    2011-01-01

    A computational chemistry experiment is described in which students can use advanced ab initio quantum mechanical methods to test the ability of the London equation to account quantitatively for the attractive (dispersion) interactions between rare gas atoms. Using readily available electronic structure applications, students can calculate the…

  8. [A STUDY OF THE ISOLATED BACTERIOPHAGE ΦAB-SP7 ADSORPTION ON THE CELL SURFACE OF THE AZOSPIRILLUM BRASILENSE SP7].

    PubMed

    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.

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

    PubMed

    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 < 0.00001], duration of drainage [WMD -0.70; 95 % CIs -0.90-- 0.49; P < 0.00001] and hospital stay [WMD -0.51; 95 % CIs -0.91-- 0.12; P = 0.01] compared to patients using a double 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.

  10. Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations.

    PubMed

    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).

  11. Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses.

    PubMed

    West, Aaron C; Duchimaza-Heredia, Juan J; Gordon, Mark S; Ruedenberg, Klaus

    2017-11-22

    The quasi-atomic analysis of ab initio electronic wave functions in full valence spaces, which was developed in preceding papers, yields oriented quasi-atomic orbitals in terms of which the ab initio molecular wave function and energy can be expressed. These oriented quasi-atomic orbitals are the rigorous ab initio counterparts to the conceptual bond forming atomic hybrid orbitals of qualitative chemical reasoning. In the present work, the quasi-atomic orbitals are identified as bonding orbitals, lone pair orbitals, radical orbitals, vacant orbitals and orbitals with intermediate character. A program determines the bonding characteristics of all quasi-atomic orbitals in a molecule on the basis of their occupations, bond orders, kinetic bond orders, hybridizations and local symmetries. These data are collected in a record and provide the information for a comprehensive understanding of the synergism that generates the bonding structure that holds the molecule together. Applications to a series of molecules exhibit the complete bonding structures that are embedded in their ab initio wave functions. For the strong bonds in a molecule, the quasi-atomic orbitals provide quantitative ab initio amplifications of the Lewis dot symbols. Beyond characterizing strong bonds, the quasi-atomic analysis also yields an understanding of the weak interactions, such as vicinal, hyperconjugative and radical stabilizations, which can make substantial contributions to the molecular bonding structure.

  12. Structural and Biophysical Characterization of Bacillus thuringiensis Insecticidal Proteins Cry34Ab1 and Cry35Ab1

    PubMed Central

    Kelker, Matthew S.; Berry, Colin; Evans, Steven L.; Pai, Reetal; McCaskill, David G.; Wang, Nick X.; Russell, Joshua C.; Baker, Matthew D.; Yang, Cheng; Pflugrath, J. W.; Wade, Matthew; Wess, Tim J.; Narva, Kenneth E.

    2014-01-01

    Bacillus thuringiensis strains are well known for the production of insecticidal proteins upon sporulation and these proteins are deposited in parasporal crystalline inclusions. The majority of these insect-specific toxins exhibit three domains in the mature toxin sequence. However, other Cry toxins are structurally and evolutionarily unrelated to this three-domain family and little is known of their three dimensional structures, limiting our understanding of their mechanisms of action and our ability to engineer the proteins to enhance their function. Among the non-three domain Cry toxins, the Cry34Ab1 and Cry35Ab1 proteins from B. thuringiensis strain PS149B1 are required to act together to produce toxicity to the western corn rootworm (WCR) Diabrotica virgifera virgifera Le Conte via a pore forming mechanism of action. Cry34Ab1 is a protein of ∼14 kDa with features of the aegerolysin family (Pfam06355) of proteins that have known membrane disrupting activity, while Cry35Ab1 is a ∼44 kDa member of the toxin_10 family (Pfam05431) that includes other insecticidal proteins such as the binary toxin BinA/BinB. The Cry34Ab1/Cry35Ab1 proteins represent an important seed trait technology having been developed as insect resistance traits in commercialized corn hybrids for control of WCR. The structures of Cry34Ab1 and Cry35Ab1 have been elucidated to 2.15 Å and 1.80 Å resolution, respectively. The solution structures of the toxins were further studied by small angle X-ray scattering and native electrospray ion mobility mass spectrometry. We present here the first published structure from the aegerolysin protein domain family and the structural comparisons of Cry34Ab1 and Cry35Ab1 with other pore forming toxins. PMID:25390338

  13. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

    PubMed

    Marsalek, Ondrej; Markland, Thomas E

    2016-02-07

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

  14. Morphology Formation in PC/ABS Blends during Thermal Processing and the Effect of the Viscosity Ratio of Blend Partners

    PubMed Central

    Bärwinkel, Stefanie; Seidel, Andreas; Hobeika, Sven; Hufen, Ralf; Mörl, Michaela; Altstädt, Volker

    2016-01-01

    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. PMID:28773780

  15. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    PubMed

    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.

  16. Ab initio study of H + + H 2 collisions: Elastic/inelastic and charge transfer processes

    NASA Astrophysics Data System (ADS)

    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.

  17. Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

    NASA Astrophysics Data System (ADS)

    Matsushita, Y.; Murakawa, T.; Shimamura, K.; Oishi, M.; Ohyama, T.; Kurita, N.

    2015-02-01

    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.

  18. Metallurgical Analysis of Cracks Formed on Coal Fired Boiler Tube

    NASA Astrophysics Data System (ADS)

    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.

  19. Solvent (acetone-butanol: ab) production

    USDA-ARS?s Scientific Manuscript database

    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,...

  20. Tube bundle system

    PubMed Central

    Marchewka, W.; Mohamed, K.; Addis, J.; Karnack, F.

    2015-01-01

    A tube bundle system (TBS) is a mechanical system for continuously drawing gas samples through tubes from multiple monitoring points located in an underground coal mine. The gas samples are drawn via vacuum pump to the surface and are typically analyzed for oxygen, methane, carbon dioxide and carbon monoxide. Results of the gas analyses are displayed and recorded for further analysis. Trends in the composition of the mine atmosphere, such as increasing methane or carbon monoxide concentration, can be detected early, permitting rapid intervention that prevents problems, such as a potentially explosive atmosphere behind seals, fire or spontaneous combustion. TBS is a well-developed technology and has been used in coal mines around the world for more than 50 years. Most longwall coal mines in Australia deploy a TBS, usually with 30 to 40 monitoring points as part of their atmospheric monitoring. The primary uses of a TBS are detecting spontaneous combustion and maintaining sealed areas inert. The TBS might also provide mine atmosphere gas composition data after a catastrophe occurs in an underground mine, if the sampling tubes are not damaged. TBSs are not an alternative to statutory gas and ventilation airflow monitoring by electronic sensors or people; rather, they are an option to consider in an overall mine atmosphere monitoring strategy. This paper describes the hardware, software and operation of a TBS and presents one example of typical data from a longwall coal mine PMID:26306052

  1. From Vacuum Tubes to a Semiconductor Triode

    NASA Astrophysics Data System (ADS)

    Mil'shtein, S.

    2005-06-01

    Current study presents a brief review of an electronic technology evolution: from vacuum tubes, to transistors, to a novel, recently developed semiconductor triode, where electrons travel vertically about 600 angstroms from the filament to the anode. We plotted I-V and transfer curves for the semiconductor triodes. The very first prototypes proved to carry a maximum gain of about 15db and fT=8GHz. Filaments of variable length were produced to study mutual electrostatic interaction of the electrodes in the triode.

  2. In Vitro Study of Bacteriophage AB3 Endolysin LysAB3 Activity Against Acinetobacter baumannii Biofilm and Biofilm-Bound A. baumannii.

    PubMed

    Zhang, Jie; Xu, Lu-Lu; Gan, Dan; Zhang, Xingping

    2018-06-01

    The increase in the prevalence of drug-resistant Acinetobacter baumannii is a serious public health concern, which is closely linked to the formation of biofilm. It is reported that the bacteriophage and its endolysin have a good ability to degrade biofilms. The goals of this study were to compare the ability of A. baumannii bacteriophage AB3, its endolysin AB3, and three antibiotics to degrade A. baumannii biofilm and biofilm-bound A. baumannii and to understand the antibacterial mechanism of LysAB3. The 558-bp sequence of the LysAB3 gene was amplified by polymerase chain reaction (PCR); the fragment was cloned into pET28a (+) to construct the recombinant plasmid pET28a-LysAB3, which was then expressed in E. coli BL21 (DE3) to obtain the LysAB3. Differences in A. baumannii biofilm and biofilm-bound A. baumannii after treatment with bacteriophage AB3, LysAB3 or three antibiotics were examined using the crystal violet staining method and an MTT (3-[4,5-dimethylthiazole-2-yl]-2,5-diphenyltetrazolium bromide) assay. Changes in biofilm morphology and thickness in each treatment group were observed by laser scanning confocal microscopy. In addition, a LysAB3 construct with the amphiphilic peptide structural region removed (LysAB3-D) was assessed for its antibacterial activity. After 24-hour treatment with either bacteriophage AB3 and its LysAB3, A. baumannii biofilms were significantly degraded, and the number of viable biofilm-bound A. baumannii were also significantly decreased. After removing the amphiphilic peptide structure motif from LysAB3, the antibacterial activity decreased from 95.8% to 33.3%. Thus, LysAB3 can effectively degrade A. baumannii biofilm and biofilm-bound A. baumannii in vitro. The antibacterial mechanism of LysAB3 may be associated with the ability of the amphiphilic peptide structural region to enhance the permeability of cytoplasmic membrane of A. baumannii by degradation of bacterial wall peptidoglycan.

  3. A nanoscale vacuum-tube diode triggered by few-cycle laser pulses

    NASA Astrophysics Data System (ADS)

    Higuchi, Takuya; Maisenbacher, Lothar; Liehl, Andreas; Dombi, Péter; Hommelhoff, Peter

    2015-02-01

    We propose and demonstrate a nanoscale vacuum-tube diode triggered by few-cycle near-infrared laser pulses. It represents an ultrafast electronic device based on light fields, exploiting near-field optical enhancement at surfaces of two metal nanotips. The sharper of the two tips displays a stronger field-enhancement, resulting in larger photoemission yields at its surface. One laser pulse with a peak intensity of 4.7 × 1011 W/cm2 triggers photoemission of ˜16 electrons from the sharper cathode tip, while emission from the blunter anode tip is suppressed by 19 dB to ˜0.2 electrons per pulse. Thus, the laser-triggered current between two tips exhibit a rectifying behavior, in analogy to classical vacuum-tube diodes. According to the kinetic energy of the emitted electrons and the distance between the tips, the total operation time of this laser-triggered nanoscale diode is estimated to be below 1 ps.

  4. Evidence for anisotropic dielectric properties of monoclinic hafnia using valence electron energy-loss spectroscopy in high-resolution transmission electron microscopy and ab initio time-dependent density-functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Guedj, C.; CEA, LETI, MINATEC Campus, F-38054 Grenoble; Hung, L.

    2014-12-01

    The effect of nanocrystal orientation on the energy loss spectra of monoclinic hafnia (m-HfO{sub 2}) is measured by high resolution transmission electron microscopy (HRTEM) and valence energy loss spectroscopy (VEELS) on high quality samples. For the same momentum-transfer directions, the dielectric properties are also calculated ab initio by time-dependent density-functional theory (TDDFT). Experiments and simulations evidence anisotropy in the dielectric properties of m-HfO{sub 2}, most notably with the direction-dependent oscillator strength of the main bulk plasmon. The anisotropic nature of m-HfO{sub 2} may contribute to the differences among VEELS spectra reported in literature. The good agreement between the complex dielectricmore » permittivity extracted from VEELS with nanometer spatial resolution, TDDFT modeling, and past literature demonstrates that the present HRTEM-VEELS device-oriented methodology is a possible solution to the difficult nanocharacterization challenges given in the International Technology Roadmap for Semiconductors.« less

  5. 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).

    PubMed

    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.

  6. Iterative projection algorithms for ab initio phasing in virus crystallography.

    PubMed

    Lo, Victor L; Kingston, Richard L; Millane, Rick P

    2016-12-01

    Iterative projection algorithms are proposed as a tool for ab initio phasing in virus crystallography. The good global convergence properties of these algorithms, coupled with the spherical shape and high structural redundancy of icosahedral viruses, allows high resolution phases to be determined with no initial phase information. This approach is demonstrated by determining the electron density of a virus crystal with 5-fold non-crystallographic symmetry, starting with only a spherical shell envelope. The electron density obtained is sufficiently accurate for model building. The results indicate that iterative projection algorithms should be routinely applicable in virus crystallography, without the need for ancillary phase information. Copyright © 2016 Elsevier Inc. All rights reserved.

  7. 75 FR 3154 - Children's Products Containing Lead; Exemptions for Certain Electronic Devices

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-01-20

    ..., some calculators, and certain computers or similar electronic learning products. 3. Certain Lead...: (1) Lead blended into the glass of cathode ray tubes, electronic components, and fluorescent tubes...

  8. Characterization of the ETEL D784UKFLB 11 in. photomultiplier tube

    NASA Astrophysics Data System (ADS)

    Barros, N.; Kaptanoglu, T.; Kimelman, B.; Klein, J. R.; Moore, E.; Nguyen, J.; Stavreva, K.; Svoboda, R.

    2017-04-01

    Water Cherenkov and scintillator detectors are a critical tool for neutrino physics. Their large size, low threshold, and low operational cost make them excellent detectors for long baseline neutrino oscillations, proton decay, supernova and solar neutrinos, double beta decay, and ultra-high energy astrophysical neutrinos. Proposals for a new generation of large detectors rely on the availability of large format, fast, cost-effective photomultiplier tubes. The Electron Tubes Enterprises, Ltd (ETEL) D784KFLB 11 in. Photomultiplier Tube has been developed for large neutrino detectors. We have measured the timing characteristics, relative efficiency, and magnetic field sensitivity of the first fifteen prototypes.

  9. Note: Development of target changeable palm-top pyroelectric x-ray tube

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Imashuku, Susumu; Kawai, Jun

    2012-01-15

    A target changeable palm-top size x-ray tube was realized using pyroelectric crystal and detachable vacuum flanges. The target metals can be exchanged easily by attaching them on the brass stage with carbon tape. When silver and titanium palates (area: 10 mm{sup 2}) were used as targets, silver L{alpha} and titanium K lines were clearly observed by bombarding electrons on the targets for 90 s. The intensities were the same or higher than those of previously reported pyroelectric x-ray tubes. Chromium, iron, nickel, copper, and zinc K lines in the x-ray tube (stainless steel and brass) disappeared by replacing the brassmore » stage and the stainless steel vacuum flange with a carbon stage and a glass tube, respectively.« less

  10. New uses of position-sensitive photomultiplier tubes

    NASA Astrophysics Data System (ADS)

    Gordon, Jeffrey S.; Redus, Robert H.; Nagarkar, Vivek V.; Squillante, Michael R.

    1992-12-01

    Recent advances in photomultiplier tube technology have led to the availability of position sensitive photomultiplier tubes (PSPMTs). These tubes make it possible to build a new generation of imaging instruments for gamma rays and other types of ionizing radiation. We have investigated the use of these tubes for the construction of several prototype instruments. The first application investigated measures the quantity and distribution of radioactive compounds on filter papers used in microbiology research. The intent of this instrument is to replace film autoradiography with an electronic imaging system which can analyze samples 75 to 110 times faster than film. The second application involved the development of an intraoperative imaging probe to help surgeons identify cancerous tissue and ensure its complete removal. This instrument will replace a non-imaging probe now in use at many hospitals. A third prototype instrument under evaluation is an imaging nuclear survey system which obtains both a video and gamma ray image for the purpose of locating and quantifying radioactive materials. This system would be used at nuclear power plants and radioactive materials preparation facilities. A modification of this system could be built into robots used for inspecting and repairing power plants.

  11. Double-walled silicon nanotubes: an ab initio investigation

    NASA Astrophysics Data System (ADS)

    Lima, Matheus P.

    2018-02-01

    The synthesis of silicon nanotubes realized in the last decade demonstrates multi-walled tubular structures consisting of Si atoms in {{sp}}2 and the {{sp}}3 hybridizations. However, most of the theoretical models were elaborated taking as the starting point {{sp}}2 structures analogous to carbon nanotubes. These structures are unfavorable due to the natural tendency of the Si atoms to undergo {{sp}}3. In this work, through ab initio simulations based on density functional theory, we investigated double-walled silicon nanotubes proposing layered tubes possessing most of the Si atoms in an {{sp}}3 hybridization, and with few {{sp}}2 atoms localized at the outer wall. The lowest-energy structures have metallic behavior. Furthermore, the possibility to tune the band structure with the application of a strain was demonstrated, inducing a metal-semiconductor transition. Thus, the behavior of silicon nanotubes differs significantly from carbon nanotubes, and the main source of the differences is the distortions in the lattice associated with the tendency of Si to make four chemical bonds.

  12. Ab initio study of C + H3+ reactions

    NASA Technical Reports Server (NTRS)

    Talbi, D.; DeFrees, D. J.

    1991-01-01

    The reaction C + H3+ --> CH(+) + H2 is frequently used in models of dense interstellar cloud chemistry with the assumption that it is fast, i.e. there are no potential energy barriers inhibiting it. Ab initio molecular orbital study of the triplet CH3+ potential energy surface (triplet because the reactant carbon atom is a ground state triplet) supports this hypothesis. The reaction product is 3 pi CH+; the reaction is to exothermic even though the product is not in its electronic ground state. No path has been found on the potential energy surface for C + H3+ --> CH2(+) + H reaction.

  13. On thermionic emission and the use of vacuum tubes in the advanced physics laboratory

    NASA Astrophysics Data System (ADS)

    Angiolillo, Paul J.

    2009-12-01

    Two methods are outlined for measuring the charge-to-mass ratio e /me of the electron using thermionic emission as exploited in vacuum tube technology. One method employs the notion of the space charge in the vacuum tube diode as described by the Child-Langmuir equation; the other method uses the electron trajectories in vacuum tube pentodes with cylindrical electrodes under conditions of orthogonally related electric and magnetic fields (the Hull magnetron method). The vacuum diode method gave e /me=1.782±0.166×10+11 C/kg (averaged over the vacuum diodes studied), and the Hull magnetron method gave e /me=1.779±0.208×10+11 C/kg (averaged over both pentodes and the anode voltages studied). These methods afford opportunities for students to determine the e /me ratio without using the Bainbridge tube method and to become familiar with phenomena not normally covered in a typical experimental methods curriculum.

  14. Traveling wave tube and method of manufacture

    NASA Technical Reports Server (NTRS)

    Vancil, Bernard K. (Inventor)

    2004-01-01

    A traveling wave tube includes a glass or other insulating envelope having a plurality of substantially parallel glass rods supported therewithin which in turn support an electron gun, a collector and an intermediate slow wave structure. The slow wave structure itself provides electrostatic focussing of a central electron beam thereby eliminating the need for focussing magnetics and materially decreasing the cost of construction as well as enabling miniaturization. The slow wave structure advantageously includes cavities along the electron beam through which the r.f. energy is propagated, or a double, interleaved ring loop structure supported by dielectric fins within a ground plane cylinder disposed coaxially within the glass envelope.

  15. HHV-6A/B Integration and the Pathogenesis Associated with the Reactivation of Chromosomally Integrated HHV-6A/B.

    PubMed

    Collin, Vanessa; Flamand, Louis

    2017-06-26

    Unlike other human herpesviruses, human herpesvirus 6A and 6B (HHV-6A/B) infection can lead to integration of the viral genome in human chromosomes. When integration occurs in germinal cells, the integrated HHV-6A/B genome can be transmitted to 50% of descendants. Such individuals, carrying one copy of the HHV-6A/B genome in every cell, are referred to as having inherited chromosomally-integrated HHV-6A/B (iciHHV-6) and represent approximately 1% of the world's population. Interestingly, HHV-6A/B integrate their genomes in a specific region of the chromosomes known as telomeres. Telomeres are located at chromosomes' ends and play essential roles in chromosomal stability and the long-term proliferative potential of cells. Considering that the integrated HHV-6A/B genome is mostly intact without any gross rearrangements or deletions, integration is likely used for viral maintenance into host cells. Knowing the roles played by telomeres in cellular homeostasis, viral integration in such structure is not likely to be without consequences. At present, the mechanisms and factors involved in HHV-6A/B integration remain poorly defined. In this review, we detail the potential biological and medical impacts of HHV-6A/B integration as well as the possible chromosomal integration and viral excision processes.

  16. Effect of Intraoral Aging on Debris Accumulation and Friction of First Molar Tubes.

    PubMed

    Chaptini, Edmond; Khoury, Elie; Cacciafesta, Vittorio; Naaman, Nada

    2016-11-01

    The aim of this article was to evaluate the impact of intraoral aging and site specificity on debris accumulation and friction in molar tubes after intraoral use. A total of 80 intraorally used first molar convertible tubes were provided by 20 orthodontic adolescent patients after 6 months of treatment. The specimens were divided into eight groups (n = 10) according to the mouth quadrant and the type of examination [four groups of ten tubes for scanning electron microscope (SEM) and four groups of ten tubes for friction test]. Scanning electron microscope examination was performed after opening the convertible caps and friction test was executed using a 0.019'' × 0.025'' stainless steel wire, which was inserted in the tubes belonging to each group. The Mann-Whitney test, analysis of variance (ANOVA), and Bonferroni tests were performed for statistical analysis at 0.01 level of significance. There was a significant increase in the amount of debris and frictional force after 6 months of intraoral exposure (p < 0.0001). Debris scores were higher (10% increase) on the upper tubes when compared with the lower ones, with no statistical difference. Mean frictional force ranged from 0.22 to 0.26 N according to the mouth quadrant, but the difference between groups was also not significant. After 6 months of intraoral exposure, there was a significant increase in the amount of debris in the first molar tube slots, leading to significantly higher frictional forces during sliding mechanics. The influence of site specificity on the amount of debris and on frictional forces of the first molar tubes could not be demonstrated. Molar tubes should be cleaned, before and during sliding mechanics, in order to minimize friction.

  17. Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

    Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

  18. Characterization of Thin Walled Mo Tubing produced by FBCVD

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Beaux, Miles Frank; Usov, Igor Olegovich

    2016-01-21

    The goal of this report is to delineate the results of material characterization performed on Mo tubing produced via the fluidized bed chemical vapor deposition (FBCVD) method. Scanning electron microscopy (SEM) imaging reveals that small randomly oriented grains are achieved in the Mo deposition, but do not persist throughout the entire thickness of the material. Energy dispersive spectroscopy (EDS) reveals the Mo tubes contain residual chlorine and oxygen. EDS measurements on the tube surfaces separated from glass and quartz substrates reveal substrate material adhered to this surface. X-ray diffraction (XRD) revealed the presence of carbon contaminant in the form ofmore » Mo 2C and oxygen in the form of MoO 2. Combustion infrared detection (CID) and inert gas fusion (IGF) performed at Luvak Inc. was used to quantify weight percentages of oxygen and carbon in the tubes produced. Hardness value of the FBCVD Mo was found to be comparable to low carbon arc cast molybdenum.« less

  19. AB INITIO STUDY OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF GRAPHENE WITH AND WITHOUT ADSORPTION OF M ATOM (M = C, N, O, F, Cl)

    NASA Astrophysics Data System (ADS)

    Ismail, Ali I.; Mubarak, A. A.

    We present here an ab initio study for the energetic, electronic, magnetic and optical structures of the graphene sheet with and without the adsorption of M atom (M = C, N, O, F, Cl). The calculations are preformed using the full-potential linearized augmented plane wave (FP-LAPW) within the generalized gradient approximation (GGA) to describe the exchange-correlation potential. The calculations show that N prefers the bridge site, while C, O, F and Cl prefer the top site above the graphene sheet. The calculated M-graphene bond length is found to be inversely proportional to the adsorption energy. The hybridization between sp-states of the graphene sheet and M adatom is determined by the analysis of the partial and local density of states (PDOS and TDOS). In case of O and F as adsorbed atoms, graphene sheets show a wide energy band-gap and some significant magnetic moments. The optical properties of the studied sheets are performed in different radiation regions using the real and imaginary parts of the dielectric function. We think that the energetic, electronic, optical and magnetic properties of the M-graphene sheets are governed by two main factors; the number of unpaired valence electrons and the electronegativity of the M atom.

  20. Ab initio R-matrix calculations of e+-molecule scattering

    NASA Technical Reports Server (NTRS)

    Danby, Grahame; Tennyson, Jonathan

    1990-01-01

    The adaptation of the molecular R-matrix method, originally developed for electron-molecule collision studies, to positron scattering is discussed. Ab initio R-matrix calculations are presented for collisions of low energy positrons with a number of diatomic systems including H2, HF and N2. Differential elastic cross sections for positron-H2 show a minimum at about 45 deg for collision energies between 0.3 and 0.5 Ryd. The calculations predict a bound state of positronHF. Calculations on inelastic processes in N2 and O2 are also discussed.

  1. Hierarchically ordered carbon tubes

    NASA Astrophysics Data System (ADS)

    Pan, Zheng-Wei; Zhu, Hao-Guo; Zhang, Zong-Tao; Im, Hee-Jung; Dai, Sheng; Beach, David B.; Lowndes, Douglas H.

    2003-04-01

    Micropatterns of hierarchically ordered carbon tubes (i.e., ordered carbon microtubes composed of aligned carbon nanotubes) were grown on a film-like iron/silica substrate consisting of ring-like catalyst patterns. The substrates were prepared by a combined technique, in which the sol-gel method was used to prepare catalyst film and transmission electron microscope grids were used as a shadow mask. In comparison with other techniques that involve sophisticated lithography, this approach represents a simple and low-cost way to the micropatterning of aligned carbon nanotubes.

  2. An ab initio electronic transport database for inorganic materials.

    PubMed

    Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G Jeffrey; Rignanese, Gian-Marco; Jain, Anubhav; Hautier, Geoffroy

    2017-07-04

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

  3. Ab initio calculations for the elastic properties of magnesium under pressure

    NASA Astrophysics Data System (ADS)

    Sin'Ko, G. V.; Smirnov, N. A.

    2009-09-01

    Results of ab initio calculations of the elastic constants for the hcp, bcc, double hcp (dhcp), and fcc magnesium in a wide range of pressures are presented. The calculated elastic constants are compared with available experimental and theoretical data. We discuss the effect of the electron topological transition that occurs when the hcp structure is compressed on results of calculations and consider possibility of observing the hcp→dhcp transition on the magnesium Hugoniot.

  4. Eddy-current inspection of shuttle heat exchanger tube welds

    NASA Technical Reports Server (NTRS)

    Dodd, Casius V.; Scott, G. W.; Chitwood, L. D.

    1990-01-01

    The goal of this project was to develop the system necessary to demonstrate in the laboratory that an eddy current system can inspect the tubes and welds described, screening for the existence of flaws equal in size to, or larger than, the target flaw. The laboratory system was to include the probe necessary to traverse the tubing, the electronics to drive (i.e., electrically excite) the probe and receive and process signals from it, a data display, data recording, and playback devices, and microprocessor software or firmware necessary to operate the system.

  5. Determination of tube-to-tube support interaction characteristics. [PWR

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Haslinger, K.H.

    Tube-to-tube support interaction characteristics were determined on a multi-span tube geometry representative of the hot-leg side of the C-E, System 80 steam generator design. Results will become input for an autoclave type wear test program on steam generator tubes, performed by Kraftwerk Union (KWU). Correlation of test data reported here with similar data obtained from the wear tests will be performed in an attempt to make predictions about the long-term fretting behavior of steam generator tubes.

  6. Effect of ototopical medications on tympanostomy tube biofilms.

    PubMed

    Oxley, K Scott; Thomas, John G; Ramadan, Hassan H

    2007-10-01

    Examine how ototopical medications affect biofilms on fluoroplastic tympanostomy tubes. In vitro comparison of different ototopical medications against a clinical isolate of Pseudomonas aeruginosa biofilm on tympanostomy tubes treated for 5, 10, 14, and 21 days. Under sterile conditions 21 tympanostomy tubes were cut in half. These were attached to pegs of two Calgary Biofilm Devices via rubber cement. Device 1 evaluated microbial growth as colony forming units (CFUs). Device 2 evaluated presence of biofilms. Tubes were prepped for biofilm growth, incubated, and stressed for 72 hours. Afterward, one tube per device was removed and forcefully washed. One was sonificated for 5 minutes, serially diluted, and plated for CFUs. Formalin preserved the other for biofilm evaluation by scanning electron microscopy. Next, tubes were exposed to five drops of Ciprofloxacin, Ciprofloxacin/Dexamethasone, Dexamethasone, Ofloxacin, or saline for 1 hour. Afterward, the ototopicals were removed and sterile broth was placed in the wells as a nutrient. This was repeated every 12 hours for 5, 10, 14, and 21 days of treatment. Prior to the last dose of treatment intervals, a streak plate was performed to evaluate for microbial growth in the wells. The tubes were evaluated for CFUs and biofilms at each interval as previously described. Microbial activity in CFUs decreased by day 5 and continued through day 21 for the antibiotic containing drops. Despite treatment, the biofilm was never eradicated and continued to progress. Infectivity of the biofilm is neutralized by antibiotic ototopicals; however, the biofilm will progress despite treatment.

  7. Textures and traction: how tube-dwelling polychaetes get a leg up

    PubMed Central

    Merz, Rachel Ann

    2015-01-01

    By controlling the traction between its body and the tube wall, a tube-dwelling polychaete can move efficiently from one end of its tube to the other, brace its body during normal functions (e.g., ventilation and feeding), and anchor within its tube avoiding removal by predators. To examine the potential physical interaction between worms and the tubes they live in, scanning electron microscopy was used to reveal and quantify the morphology of worm bodies and the tubes they produce for species representing 13 families of tube-dwelling polychaetes. In the tubes of most species there were macroscopic or nearly macroscopic (∼10 μm–1 mm) bumps or ridges that protruded slightly into the lumen of the tube; these could provide purchase as a worm moves or anchors. At this scale (∼10 μm-1 mm), the surfaces of the chaetal heads that interact with the tube wall were typically small enough to fit within spaces between these bumps (created by the inward projection of exogenous materials incorporated into the tube wall) or ridges (made by secretions on the interior surface of the tube). At a finer scale (0.01–10 μm), there was a second overlap in size, usually between the dentition on the surfaces of chaetae that interact with the tube walls and the texture provided by the secreted strands or microscopic inclusions of the inner linings. These linings had a surprising diversity of micro-textures. The most common micro-texture was a “fabric” of secreted threads, but there were also orderly micro-ridges, wrinkles, and rugose surfaces provided by microorganisms incorporated into the inner tube lining. Understanding the fine structures of tubes in conjunction with the morphologies of the worms that build them gives insight into how tubes are constructed and how worms live within them. PMID:25834379

  8. Alternate tube plugging criteria for steam generator tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cueto-Felgueroso, C.; Aparicio, C.B.

    1997-02-01

    The tubing of the Steam Generators constitutes more than half of the reactor coolant pressure boundary. Specific requirements governing the maintenance of steam generator tubes integrity are set in Plant Technical Specifications and in Section XI of the ASME Boiler and Pressure Vessel Code. The operating experience of Steam Generator tubes of PWR plants has shown the existence of some types of degradatory processes. Every one of these has an specific cause and affects one or more zones of the tubes. In the case of Spanish Power Plants, and depending on the particular Plant considered, they should be mentioned themore » Primary Water Stress Corrosion Cracking (PWSCC) at the roll transition zone (RTZ), the Outside Diameter Stress Corrosion Cracking (ODSCC) at the Tube Support Plate (TSP) intersections and the fretting with the Anti-Vibration Bars (AVBs) or with the Support Plates in the preheater zone. The In-Service Inspections by Eddy Currents constitutes the standard method for assuring the SG tubes integrity and they permit the monitoring of the defects during the service life of the plant. When the degradation reaches a determined limit, called the plugging limit, the SG tube must be either repaired or retired from service by plugging. Customarily, the plugging limit is related to the depth of the defect. Such depth is typically 40% of the wall thickness of the tube and is applicable to any type of defect in the tube. In its origin, that limit was established for tubes thinned by wastage, which was the predominant degradation in the seventies. The application of this criterion for axial crack-like defects, as, for instance, those due to PWSCC in the roll transition zone, has lead to an excessive and unnecessary number of tubes being plugged. This has lead to the development of defect specific plugging criteria. Examples of the application of such criteria are discussed in the article.« less

  9. SdAb heterodimer formation using leucine zippers

    NASA Astrophysics Data System (ADS)

    Goldman, Ellen R.; Anderson, George P.; Brozozog-Lee, P. Audrey; Zabetakis, Dan

    2013-05-01

    Single domain antibodies (sdAb) are variable domains cloned from camel, llama, or shark heavy chain only antibodies, and are among the smallest known naturally derived antigen binding fragments. SdAb derived from immunized llamas are able to bind antigens with high affinity, and most are capable of refolding after heat or chemical denaturation to bind antigen again. We hypothesized that the ability to produce heterodimeric sdAb would enable reagents with the robust characteristics of component sdAb, but with dramatically improved overall affinity through increased avidity. Previously we had constructed multimeric sdAb by genetically linking sdAb that bind non-overlapping epitopes on the toxin, ricin. In this work we explored a more flexible approach; the construction of multivalent binding reagents using multimerization domains. We expressed anti-ricin sdAb that recognize different epitopes on the toxin as fusions with differently charged leucine zippers. When the initially produced homodimers are mixed the leucine zipper domains will pair to produce heterodimers. We used fluorescence resonance energy transfer to confirm heterodimer formation. Surface plasmon resonance, circular dichroism, enzyme linked immunosorbent assays, and fluid array assays were used to characterize the multimer constructs, and evaluate their utility in toxin detection.

  10. Enteral tube feeding for cystic fibrosis.

    PubMed

    Conway, S P; Morton, A; Wolfe, S

    2008-04-16

    Enteral tube feeding is routinely used in many cystic fibrosis centres when weight for height percentage is less than 85%, when there has been weight loss for longer than a two-month period or when there has been no weight gain for two to three months (under five years old) or for six months (over five years old). To examine the evidence that in people with cystic fibrosis supplemental enteral tube feeding improves nutritional status, respiratory function, and quality of life without significant adverse effects. We searched the Cochrane Cystic Fibrosis and Genetic Disorders Group Trials Register which comprises references identified from comprehensive electronic database searches and handsearches of relevant journals and abstract books of conference proceedings. We also contacted the companies that market enteral feeds and reviewed their databases. Date of the most recent search of the Group's Cystic Fibrosis Trials Register: November 2007. All randomised controlled trials comparing supplemental enteral tube feeding for one month or longer with no specific intervention in people with cystic fibrosis. Thirteen trials were identified by the search; however, none were eligible for inclusion in this review. There are no trials included in this review. Supplemental enteral tube feeding is widely used throughout the world to improve nutritional status in people with cystic fibrosis. The methods mostly used, nasogastric or gastrostomy feeding, are invasive, expensive, and may have a negative effect on self-esteem and body image. Reported use of enteral tube feeding suggests that it results in nutritional and respiratory improvement and it is disappointing that their efficacy has not been fully assessed by randomised controlled trials. With the more frequent recommendations to use enteral tube feeding as an early rather than a late intervention, this systematic review identifies the need for a multicentre, randomised controlled trial assessing both efficacy and possible

  11. An ab initio electronic transport database for inorganic materials

    DOE PAGES

    Ricci, Francesco; Chen, Wei; Aydemir, Umut; ...

    2017-07-04

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

  12. An ab initio electronic transport database for inorganic materials

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ricci, Francesco; Chen, Wei; Aydemir, Umut

    Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present themore » workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.« less

  13. Modified endotracheal tube: emergency alternative to paediatric tracheostomy tube.

    PubMed

    Kurien, M; Raviraj, R; Mathew, J; Kaliaperumal, I; Ninan, S

    2011-07-01

    In an emergency, the non-availability of a conventional paediatric tracheostomy tube is a therapeutic challenge for the attending surgeon. To describe a simple alternative to a paediatric tracheostomy tube for use in an emergency situation. Case report of a 14-year-old boy who developed tracheomalacia following partial cricotracheal resection for subglottic stenosis. As a suitably sized tracheostomy tube (with a long narrow segment) was not available, an endotracheal tube was modified and used successfully. Details of the modification, and a relevant literature review, are also discussed. In the paediatric age group, when an appropriately sized tracheostomy tube is not available, a modified endotracheal tube is a simple temporary alternative; this may be especially useful in an emergency.

  14. DFT study of Al doped armchair SWCNTs

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dhiman, Shobhna, E-mail: s-dhiman@hotmail.com; Rani, Anita; Kumar, Ranjan

    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 showsmore » 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).« less

  15. Ab initio study of cross-interface electron-phonon couplings in FeSe thin films on SrTiO 3 and BaTiO 3

    DOE PAGES

    Wang, Y.; Linscheid, A.; Berlijn, T.; ...

    2016-04-22

    We study the electron-phonon coupling strength near the interface of monolayer and bilayer FeSe thin films on SrTiO 3 , BaTiO 3 , and oxygen-vacant SrTiO 3 substrates, using ab initio methods. The calculated total electron-phonon coupling strength λ = 0.2 – 0.3 cannot account for the high T c ~ 70 K observed in these systems through the conventional phonon-mediated pairing mechanism. In all of these systems, however, we find that the coupling constant of a polar oxygen branch peaks at q = 0 with negligible coupling elsewhere, while the energy of this mode coincides with the offset energymore » of the replica bands measured recently by angle-resolved photoemission spectroscopy experiments. However, the integrated coupling strength for this mode from our current calculations is still too small to produce the observed high T c , even through the more efficient pairing mechanism provided by the forward scattering. Also, we arrive at the same qualitative conclusion when considering a checkerboard antiferromagnetic configuration in the Fe layer. In light of the experimental observations of the replica band feature and the relatively high T c of FeSe monolayers on polar substrates, our results point towards a cooperative role for the electron-phonon interaction, where the cross-interface interaction acts in conjunction with a purely electronic interaction. Finally, we discuss a few scenarios where the coupling strength obtained here may be enhanced.« less

  16. Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

    NASA Astrophysics Data System (ADS)

    de P. R. Moreira, Ibério; Dovesi, Roberto; Roetti, Carla; Saunders, Victor R.; Orlando, Roberto

    2000-09-01

    The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

  17. Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

    NASA Astrophysics Data System (ADS)

    Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

    2018-03-01

    First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

  18. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of a...

  19. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of a...

  20. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of a...

  1. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of a...

  2. 40 CFR 174.506 - Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. 174.506 Section 174.506... thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn; exemption from the requirement of a tolerance. Residues of Bacillus thuringiensis Cry34Ab1 and Cry35Ab1 proteins in corn are exempted from the requirement of a...

  3. Real-time observation of intramolecular proton transfer in the electronic ground state of chloromalonaldehyde: an ab initio study of time-resolved photoelectron spectra.

    PubMed

    do N Varella, Márcio T; Arasaki, Yasuki; Ushiyama, Hiroshi; Takatsuka, Kazuo; Wang, Kwanghsi; McKoy, Vincent

    2007-02-07

    The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In the simulations, population is transferred from the vibrational ground state to vibrationally hot wave packets by pumping to an excited electronic state and dumping with a time-delayed pulse. These pump-dump-probe simulations demonstrate that the time-resolved photoelectron spectra track proton transfer in the electronic ground state well and, furthermore, that the geometry dependence of the matrix elements enhances the tracking compared with signals obtained with the Condon approximation. Photoelectron kinetic energy distributions arising from wave packets localized in different basins are also distinguishable and could be understood, as expected, on the basis of the strength of the optical couplings in different regions of the ground state potential surface and the Franck-Condon overlaps of the ground state wave packets with the vibrational eigenstates of the ion potential surface.

  4. Antibiotic stewardship through the EU project "ABS International".

    PubMed

    Allerberger, Franz; Frank, Annegret; Gareis, Roland

    2008-01-01

    The increasing problem of antimicrobial resistance requires implementation of antibiotic stewardship (ABS) programs. The project "ABS International--implementing antibiotic strategies for appropriate use of antibiotics in hospitals in member states of the European Union" was started in September 2006 in Austria, Belgium, the Czech Republic, Germany, Hungary, Italy, Poland, Slovenia and Slovakia. A training program for national ABS trainers was prepared and standard templates for ABS tools (antibiotic list, guides for antibiotic treatment and surgical prophylaxis, antibiotic-related organization) and valid process measures, as well as quality indicators for antibiotic use were developed. Specific ABS tools are being implemented in up to five healthcare facilities in each country. Although ABS International clearly focuses on healthcare institutions, future antimicrobial stewardship programs must also cover public education and antibiotic prescribing in primary care.

  5. Sub-500 fs electronically nonadiabatic chemical dynamics of energetic molecules from the S1 excited state: Ab initio multiple spawning study

    NASA Astrophysics Data System (ADS)

    Ghosh, Jayanta; Gajapathy, Harshad; Konar, Arindam; Narasimhaiah, Gowrav M.; Bhattacharya, Atanu

    2017-11-01

    Energetic materials store a large amount of chemical energy. Different ignition processes, including laser ignition and shock or compression wave, initiate the energy release process by first promoting energetic molecules to the electronically excited states. This is why a full understanding of initial steps of the chemical dynamics of energetic molecules from the excited electronic states is highly desirable. In general, conical intersection (CI), which is the crossing point of multidimensional electronic potential energy surfaces, is well established as a controlling factor in the initial steps of chemical dynamics of energetic molecules following their electronic excitations. In this article, we have presented different aspects of the ultrafast unimolecular relaxation dynamics of energetic molecules through CIs. For this task, we have employed ab initio multiple spawning (AIMS) simulation using the complete active space self-consistent field (CASSCF) electronic wavefunction and frozen Gaussian-based nuclear wavefunction. The AIMS simulation results collectively reveal that the ultrafast relaxation step of the best energetic molecules (which are known to exhibit very good detonation properties) is completed in less than 500 fs. Many, however, exhibit sub-50 fs dynamics. For example, nitro-containing molecules (including C-NO2, N-NO2, and O-NO2 active moieties) relax back to the ground state in approximately 40 fs through similar (S1/S0)CI conical intersections. The N3-based energetic molecule undergoes the N2 elimination process in 40 fs through the (S1/S0)CI conical intersection. Nitramine-Fe complexes exhibit sub-50 fs Fe-O and N-O bond dissociation through the respective (S1/S0)CI conical intersection. On the other hand, tetrazine-N-oxides, which are known to exhibit better detonation properties than tetrazines, undergo internal conversion in a 400-fs time scale, while the relaxation time of tetrazine is very long (about 100 ns). Many other characteristics of

  6. Role of inter-tube coupling and quantum interference on electrical transport in carbon nanotube junctions

    NASA Astrophysics Data System (ADS)

    Tripathy, Srijeet; Bhattacharyya, Tarun Kanti

    2016-09-01

    Due to excellent transport properties, Carbon nanotubes (CNTs) show a lot of promise in sensor and interconnect technology. However, recent studies indicate that the conductance in CNT/CNT junctions are strongly affected by the morphology and orientation between the tubes. For proper utilization of such junctions in the development of CNT based technology, it is essential to study the electronic properties of such junctions. This work presents a theoretical study of the electrical transport properties of metallic Carbon nanotube homo-junctions. The study focuses on discerning the role of inter-tube interactions, quantum interference and scattering on the transport properties on junctions between identical tubes. The electronic structure and transport calculations are conducted with an Extended Hückel Theory-Non Equilibrium Green's Function based model. The calculations indicate conductance to be varying with a changing crossing angle, with maximum conductance corresponding to lattice registry, i.e. parallel configuration between the two tubes. Further calculations for such parallel configurations indicate onset of short and long range oscillations in conductance with respect to changing overlap length. These oscillations are attributed to inter-tube coupling effects owing to changing π orbital overlap, carrier scattering and quantum interference of the incident, transmitted and reflected waves at the inter-tube junction.

  7. Monte Carlo Study of the abBA Experiment: Detector Response and Physics Analysis.

    PubMed

    Frlež, E

    2005-01-01

    The abBA collaboration proposes to conduct a comprehensive program of precise measurements of neutron β-decay coefficients a (the correlation between the neutrino momentum and the decay electron momentum), b (the electron energy spectral distortion term), A (the correlation between the neutron spin and the decay electron momentum), and B (the correlation between the neutron spin and the decay neutrino momentum) at a cold neutron beam facility. We have used a GEANT4-based code to simulate the propagation of decay electrons and protons in the electromagnetic spectrometer and study the energy and timing response of a pair of Silicon detectors. We used these results to examine systematic effects and find the uncertainties with which the physics parameters a, b, A, and B can be extracted from an over-determined experimental data set.

  8. Electron beam assisted field evaporation of insulating nanowires/tubes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Blanchard, N. P., E-mail: nicholas.blanchard@univ-lyon1.fr; Niguès, A.; Choueib, M.

    2015-05-11

    We demonstrate field evaporation of insulating materials, specifically BN nanotubes and undoped Si nanowires, assisted by a convergent electron beam. Electron irradiation leads to positive charging at the nano-object's apex and to an important increase of the local electric field thus inducing field evaporation. Experiments performed both in a transmission electron microscope and in a scanning electron microscope are presented. This technique permits the selective evaporation of individual nanowires in complex materials. Electron assisted field evaporation could be an interesting alternative or complementary to laser induced field desorption used in atom probe tomography of insulating materials.

  9. Natural vacuum electronics

    NASA Technical Reports Server (NTRS)

    Leggett, Nickolaus

    1990-01-01

    The ambient natural vacuum of space is proposed as a basis for electron valves. Each valve is an electron controlling structure similiar to a vacuum tube that is operated without a vacuum sustaining envelope. The natural vacuum electron valves discussed offer a viable substitute for solid state devices. The natural vacuum valve is highly resistant to ionizing radiation, system generated electromagnetic pulse, current transients, and direct exposure to space conditions.

  10. The Direct Digital Modulation of Traveling Wave Tubes

    NASA Technical Reports Server (NTRS)

    Radhamohan, Ranjan S.

    2004-01-01

    Traveling wave tube (TWT) technology, first described by Rudolf Kompfner in the early 1940s, has been a key component of space missions from the earliest communication satellites in the 1960s to the Cassini probe today. TWTs are essentially signal amplifiers that have the special capability of operating at microwave frequencies. The microwave frequency range, which spans from approximately 500 MHz to 300 GHz, is shared by many technologies including cellular phones, satellite television, space communication, and radar. TWT devices are superior in reliability, weight, and efficiency to solid-state amplifiers at the high power and frequency levels required for most space missions. TWTs have three main components -an electron gun, slow wave structure, and collector. The electron gun generates an electron beam that moves along the length of the tube axis, inside of the slow wave circuit. At the same time, the inputted signal is slowed by its travel through the coils of the helical slow wave circuit. The interaction of the electron beam and this slowed signal produces a transfer of kinetic energy to the signal, and in turn, amplification. At the end of its travel, the spent electron beam moves into the collector where its remaining energy is dissipated as heat or harnessed for reuse. TWTs can easily produce gains in the tens of decibels, numbers that are suitable for space missions. To date, however, TWTs have typically operated at fixed levels of gain. This gain is determined by various, unchanging, physical factors of the tube. Traditionally, to achieve varying gain, an input signal s amplitude has had to first be modulated by a separate device before being fed into the TWT. This is not always desirable, as significant distortion can occur in certain situations. My mentor, Mr. Dale Force, has proposed an innovative solution to this problem called direct digital modulation . The testing and implementation of this solution is the focus of my summer internship. The

  11. Target-regulated proximity hybridization with three-way DNA junction for in situ enhanced electronic detection of marine biotoxin based on isothermal cycling signal amplification strategy.

    PubMed

    Liu, Bingqian; Chen, Jinfeng; Wei, Qiaohua; Zhang, Bing; Zhang, Lan; Tang, Dianping

    2015-07-15

    A new signal amplification strategy based on target-regulated DNA proximity hybridization (TRPH) reaction accompanying formation of three-way DNA junction was designed for electronic detection of Microcystin-LR (MC-LR used in this case), coupling with junction-induced isothermal cycling signal amplification. Initially, a sandwiched-type immunoreaction was carried out in a low-cost PCR tube between anti-MC-LR mAb1 antibody-labeled DNA1 (mAb1-DNA1) and anti-MC-LR mAb2-labeled DNA2 (mAb2-DNA2) in the presence of target to form a three-way DNA junction. Then, the junction could undergo an unbiased strand displacement reaction on an h-like DNA nanostructure-modified electrode (labeled with methylene blue redox tag on the short DNA strand), thereby resulting in the dissociation of methylene blue-labeled signal DNA from the electrode. The newly formed double-stranded DNA could be cleaved again by exonuclease III, and the released three-way DNA junction retriggered the strand-displacement reaction with h-like DNA nanostructures for junction recycling. During the strand-displacement reaction, numerous methylene blue-labeled DNA strands were far away from the electrode, thus decreasing the detectable electrochemical signal within the applied potentials. Under optimal conditions, the TRPH-based immunosensing system exhibited good electrochemical responses for detecting target MC-LR at a concentration as low as 1.0ngkg(-1) (1.0ppt). Additionally, the precision, reproducibility, specificity and method accuracy were also investigated with acceptable results. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Analysis with electron microscope of multielement samples using pure element standards

    DOEpatents

    King, W.E.

    1986-01-06

    This disclosure describes a method and modified analytical electron microscope for determining the concentration of elements in a multielement sample by exposing samples with differing thicknesses for each element to a beam of electrons. Simultaneously the electron dosage and x-ray intensities are measured for each sample of element to determine a ''K/sub AB/'' value to be used in the equation (I/sub A/I/sub B/) = K/sub AB/ (C/sub A//C/sub B/), where I is intensity and C is concentration for elements A and B. The multielement sample is exposed to determine the concentrations of the elements in the sample.

  13. Generation of low-emittance electron beams in electrostatic accelerators for FEL applications

    NASA Astrophysics Data System (ADS)

    Chen, Teng; Elias, Luis R.

    1995-02-01

    This paper reports results of transverse emittance studies and beam propagation in electrostatic accelerators for free electron laser applications. In particular, we discuss emittance growth analysis of a low current electron beam system consisting of a miniature thermoionic electron gun and a National Electrostatics Accelerator (NEC) tube. The emittance growth phenomenon is discussed in terms of thermal effects in the electron gun cathode and aberrations produced by field gradient changes occurring inside the electron gun and throughout the accelerator tube. A method of reducing aberrations using a magnetic solenoidal field is described. Analysis of electron beam emittance was done with the EGUN code. Beam propagation along the accelerator tube was studied using a cylindrically symmetric beam envelope equation that included beam self-fields and the external accelerator fields which were derived from POISSON simulations.

  14. Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.

    PubMed

    Kundu, Arpan; Piccini, GiovanniMaria; Sillar, Kaido; Sauer, Joachim

    2016-10-26

    For CO and N 2 on Mg 2+ sites of the metal-organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorption have been performed. Combined with the Bragg-Williams/Langmuir model and taking into account the experimental site availability (76.5%), we obtained adsorption isotherms in close agreement with those in experiment. The remaining deviations in the Gibbs free energy (about 1 kJ/mol) are significantly smaller than the "chemical accuracy" limit of about 4 kJ/mol. The presented approach uses (i) a DFT dispersion method (PBE+D2) to optimize the structure and to calculate anharmonic frequencies for vibrational partition functions and (ii) a "hybrid MP2:(PBE+D2)+ΔCCSD(T)" method to determine electronic energies. With the achieved accuracy (estimated uncertainty ±1.4 kJ/mol), the ab initio energies become useful benchmarks for assessing different DFT + dispersion methods (PBE+D2, B3LYP+D*, and vdW-D2), whereas the ab initio heats, entropies, and Gibbs free energies of adsorption are used to assess the reliability of experimental values derived from fitting isotherms or from variable-temperature IR studies.

  15. Compact vacuum tubes with GaAs(Cs,O) photocathodes for studying spin-dependent phenomena

    NASA Astrophysics Data System (ADS)

    Alperovich, V. L.; Orlov, D. A.; Grishaev, V. G.; Kosolobov, S. N.; Jaroshevich, A. S.; Scheibler, H. E.; Terekhov, A. S.

    2009-08-01

    Compact proximity focused vacuum tubes with GaAs(Cs,O) photocathodes are used for experimental studying spindependent phenomena. Firstly, spin-dependent emission of optically oriented electrons from p-GaAs(Cs,O) into vacuum in a magnetic field normal to the surface was observed in a nonmagnetic vacuum diode. This phenomenon is explained by the jump in the electron g-factor at the semiconductor-vacuum interface. Due to this jump, the effective electron affinity on the semiconductor surface depends on the mutual direction of optically oriented electron spins and the magnetic field, resulting in the spin-dependent photoemission. It is demonstrated that the observed effect can be used for the determination of spin diffusion length in semiconductors. Secondly, we developed a prototype of a new spin filter, which consists of a vacuum tube with GaAs(Cs,O) photocathode and a nickel-covered venetian blind dynode. Preliminary results on spin-dependent reflection of electrons from the oxidized polycrystal nickel layer are presented.

  16. Vibrational Properties of Hydrogen-Bonded Systems Using the Multireference Generalization to the "On-the-Fly" Electronic Structure within Quantum Wavepacket ab Initio Molecular Dynamics (QWAIMD).

    PubMed

    Li, Junjie; Li, Xiaohu; Iyengar, Srinivasan S

    2014-06-10

    We discuss a multiconfigurational treatment of the "on-the-fly" electronic structure within the quantum wavepacket ab initio molecular dynamics (QWAIMD) method for coupled treatment of quantum nuclear effects with electronic structural effects. Here, multiple single-particle electronic density matrices are simultaneously propagated with a quantum nuclear wavepacket and other classical nuclear degrees of freedom. The multiple density matrices are coupled through a nonorthogonal configuration interaction (NOCI) procedure to construct the instantaneous potential surface. An adaptive-mesh-guided set of basis functions composed of Gaussian primitives are used to simplify the electronic structure calculations. Specifically, with the replacement of the atom-centered basis functions positioned on the centers of the quantum-mechanically treated nuclei by a mesh-guided band of basis functions, the two-electron integrals used to compute the electronic structure potential surface become independent of the quantum nuclear variable and hence reusable along the entire Cartesian grid representing the quantum nuclear coordinates. This reduces the computational complexity involved in obtaining a potential surface and facilitates the interpretation of the individual density matrices as representative diabatic states. The parametric nuclear position dependence of the diabatic states is evaluated at the initial time-step using a Shannon-entropy-based sampling function that depends on an approximation to the quantum nuclear wavepacket and the potential surface. This development is meant as a precursor to an on-the-fly fully multireference electronic structure procedure embedded, on-the-fly, within a quantum nuclear dynamics formalism. We benchmark the current development by computing structural, dynamic, and spectroscopic features for a series of bihalide hydrogen-bonded systems: FHF(-), ClHCl(-), BrHBr(-), and BrHCl(-). We find that the donor-acceptor structural features are in good

  17. Engineering electron metabolism to increase ethanol production in Clostridium thermocellum.

    PubMed

    Lo, Jonathan; Olson, Daniel G; Murphy, Sean Jean-Loup; Tian, Liang; Hon, Shuen; Lanahan, Anthony; Guss, Adam M; Lynd, Lee R

    2017-01-01

    The NfnAB (NADH-dependent reduced ferredoxin: NADP + oxidoreductase) and Rnf (ion-translocating reduced ferredoxin: NAD + oxidoreductase) complexes are thought to catalyze electron transfer between reduced ferredoxin and NAD(P) + . Efficient electron flux is critical for engineering fuel production pathways, but little is known about the relative importance of these enzymes in vivo. In this study we investigate the importance of the NfnAB and Rnf complexes in Clostridium thermocellum for growth on cellobiose and Avicel using gene deletion, enzyme assays, and fermentation product analysis. The NfnAB complex does not seem to play a major role in metabolism, since deletion of nfnAB genes had little effect on the distribution of fermentation products. By contrast, the Rnf complex appears to play an important role in ethanol formation. Deletion of rnf genes resulted in a decrease in ethanol formation. Overexpression of rnf genes resulted in an increase in ethanol production of about 30%, but only in strains where the hydG hydrogenase maturation gene was also deleted. Copyright © 2016 International Metabolic Engineering Society. All rights reserved.

  18. Engineering electron metabolism to increase ethanol production in Clostridium thermocellum

    DOE PAGES

    Lo, Jonathan; Olson, Daniel G.; Murphy, Sean Jean-Loup; ...

    2016-10-28

    Here, the NfnAB (NADH-dependent reduced ferredoxin:NADP + oxidoreductase) and Rnf ( Rhodobacter nitrogen fixation) complexes are thought to catalyze electron transfer between reduced ferredoxin and NAD(P) +. Efficient electron flux is critical for engineering fuel production pathways, but little is known about the relative importance of these enzymes in vivo. In this study we investigate the importance of the NfnAB and Rnf complexes in Clostridium thermocellum for growth on cellobiose and Avicel using gene deletion, enzyme assays, and fermentation product analysis. The NfnAB complex does not seem to play a major role in metabolism, since deletion of nfnAB genes hadmore » little effect on the distribution of fermentation products. By contrast, the Rnf complex appears to play an important role in ethanol formation. Deletion of rnf genes resulted in a decrease in ethanol formation. Overexpression of rnf genes resulted in an increase in ethanol production of about 30%, but only in strains where the hydG hydrogenase maturation gene was also deleted.« less

  19. Engineering electron metabolism to increase ethanol production in Clostridium thermocellum

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lo, Jonathan; Olson, Daniel G.; Murphy, Sean Jean-Loup

    Here, the NfnAB (NADH-dependent reduced ferredoxin:NADP + oxidoreductase) and Rnf ( Rhodobacter nitrogen fixation) complexes are thought to catalyze electron transfer between reduced ferredoxin and NAD(P) +. Efficient electron flux is critical for engineering fuel production pathways, but little is known about the relative importance of these enzymes in vivo. In this study we investigate the importance of the NfnAB and Rnf complexes in Clostridium thermocellum for growth on cellobiose and Avicel using gene deletion, enzyme assays, and fermentation product analysis. The NfnAB complex does not seem to play a major role in metabolism, since deletion of nfnAB genes hadmore » little effect on the distribution of fermentation products. By contrast, the Rnf complex appears to play an important role in ethanol formation. Deletion of rnf genes resulted in a decrease in ethanol formation. Overexpression of rnf genes resulted in an increase in ethanol production of about 30%, but only in strains where the hydG hydrogenase maturation gene was also deleted.« less

  20. On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

    PubMed

    Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

    2014-07-14

    The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.

  1. De novo phasing with X-ray laser reveals mosquito larvicide BinAB structure [A potent binary mosquito larvicide revealed by de novo phasing with an X-ray free-electron laser

    DOE PAGES

    Colletier, Jacques -Philippe; Sawaya, Michael R.; Gingery, Mari; ...

    2016-09-28

    BinAB is a naturally occurring paracrystalline larvicide distributed worldwide to combat the devastating diseases borne by mosquitoes. These crystals are composed of homologous molecules, BinA and BinB, which play distinct roles in the multi-step intoxication process, transforming from harmless, robust crystals, to soluble protoxin heterodimers, to internalized mature toxin, and finally to toxic oligomeric pores. The small size of the crystals—50 unit cells per edge, on average—has impeded structural characterization by conventional means. Here we report the structure of Lysinibacillus sphaericus BinAB solved de novo by serial-femtosecond crystallography at an X-ray free-electron laser. The structure reveals tyrosine- and carboxylate-mediated contactsmore » acting as pH switches to release soluble protoxin in the alkaline larval midgut. An enormous heterodimeric interface appears to be responsible for anchoring BinA to receptor-bound BinB for co-internalization. Furthermore, this interface is largely composed of propeptides, suggesting that proteolytic maturation would trigger dissociation of the heterodimer and progression to pore formation.« less

  2. De novo phasing with X-ray laser reveals mosquito larvicide BinAB structure [A potent binary mosquito larvicide revealed by de novo phasing with an X-ray free-electron laser

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Colletier, Jacques -Philippe; Sawaya, Michael R.; Gingery, Mari

    BinAB is a naturally occurring paracrystalline larvicide distributed worldwide to combat the devastating diseases borne by mosquitoes. These crystals are composed of homologous molecules, BinA and BinB, which play distinct roles in the multi-step intoxication process, transforming from harmless, robust crystals, to soluble protoxin heterodimers, to internalized mature toxin, and finally to toxic oligomeric pores. The small size of the crystals—50 unit cells per edge, on average—has impeded structural characterization by conventional means. Here we report the structure of Lysinibacillus sphaericus BinAB solved de novo by serial-femtosecond crystallography at an X-ray free-electron laser. The structure reveals tyrosine- and carboxylate-mediated contactsmore » acting as pH switches to release soluble protoxin in the alkaline larval midgut. An enormous heterodimeric interface appears to be responsible for anchoring BinA to receptor-bound BinB for co-internalization. Furthermore, this interface is largely composed of propeptides, suggesting that proteolytic maturation would trigger dissociation of the heterodimer and progression to pore formation.« less

  3. Electron-impact excitation of the low-lying electronic states of HCN

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Tanaka, H.; Srivastava, S. K.; Wicke, B. G.

    1977-01-01

    The first study of the low-energy electron-impact excitation of low-lying electronic transitions in the HCN molecule is reported. Measurements were made at incident electron energies of 11.6 and 21.6 eV in the energy-loss range of 3-10 eV, and at scattering angles of 20-130 deg. Inelastic scattering spectra were placed on the absolute cross-section scale by determining first the ratio of inelastic-to-elastic scattering cross sections, and then separately measuring the absolute elastic scattering cross section. Several new electronic transitions are observed which are intrinsically overlapped in the molecule itself. Assignments of these electronic transitions are suggested. These assignments are based on present spectroscopic and cross-sections measurements, high-energy electron scattering spectra, optical absorption spectra, and ab initio molecular orbital calculations.

  4. Analysis of Borderline Substitution/Electron Transfer Pathways from Direct ab initio MD Simulations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yamataka, H; Aida, M A.; Dupuis, Michel

    Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O?- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2-like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a 2-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The 2-step process depends on the amount of energy that goes into the C-C stretching mode.

  5. On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhu, Xiaolei, E-mail: virtualzx@gmail.com; Yarkony, David R., E-mail: yarkony@jhu.edu

    2016-01-14

    In this work, we demonstrate that for moderate sized systems, here a system with 13 atoms, global coupled potential energy surfaces defined for several electronic states over a wide energy range and for distinct regions of nuclear coordinate space characterized by distinct electron configurations, can be constructed with precise energetics and an excellent description of non-adiabatic interactions in all regions. This is accomplished using a recently reported algorithm for constructing quasi-diabatic representations, H{sup d}, of adiabatic electronic states coupled by conical intersections. In this work, the algorithm is used to construct an H{sup d} to describe the photodissociation of phenolmore » from its first and second excited electronic states. The representation treats all 33 internal degrees of freedom in an even handed manner. The ab initio adiabatic electronic structure data used to construct the fit are obtained exclusively from multireference configuration interaction with single and double excitation wave functions comprised of 88 × 10{sup 6} configuration state functions, at geometries determined by quasi-classical trajectories. Since the algorithm uses energy gradients and derivative couplings in addition to electronic energies to construct H{sup d}, data at only 7379 nuclear configurations are required to construct a representation, which describes all nuclear configurations involved in H atom photodissociation to produce the phenoxyl radical in its ground or first excited electronic state, with a mean unsigned energy error of 202.9 cm{sup −1} for electronic energies <60 000 cm{sup −1}.« less

  6. Common lines modeling for reference free Ab-initio reconstruction in cryo-EM.

    PubMed

    Greenberg, Ido; Shkolnisky, Yoel

    2017-11-01

    We consider the problem of estimating an unbiased and reference-free ab initio model for non-symmetric molecules from images generated by single-particle cryo-electron microscopy. The proposed algorithm finds the globally optimal assignment of orientations that simultaneously respects all common lines between all images. The contribution of each common line to the estimated orientations is weighted according to a statistical model for common lines' detection errors. The key property of the proposed algorithm is that it finds the global optimum for the orientations given the common lines. In particular, any local optima in the common lines energy landscape do not affect the proposed algorithm. As a result, it is applicable to thousands of images at once, very robust to noise, completely reference free, and not biased towards any initial model. A byproduct of the algorithm is a set of measures that allow to asses the reliability of the obtained ab initio model. We demonstrate the algorithm using class averages from two experimental data sets, resulting in ab initio models with resolutions of 20Å or better, even from class averages consisting of as few as three raw images per class. Copyright © 2017 Elsevier Inc. All rights reserved.

  7. Novel Low-Cost, Low-Power Miniature Thermionic Cathode Developed for Microwave/Millimeter Wave Tube and Cathode Ray Tube Applications

    NASA Technical Reports Server (NTRS)

    Wintucky, Edwin G.

    1999-01-01

    A low cost, small size and mass, low heater power, durable high-performance barium dispenser thermionic cathode has been developed that offers significant advancements in the design, manufacture, and performance of the electron sources used in vacuum electronic devices--such as microwave (and millimeter wave) traveling-wave tubes (TWT's)--and in display devices such as high-brightness, high-resolution cathode ray tubes (CRT's). The lower cathode heater power and the reduced size and mass of the new cathode are expected to be especially beneficial in TWT's for deep space communications, where future missions are requiring smaller spacecraft, higher data transfer rates (higher frequencies and radiofrequency output power), and greater electrical efficiency. Also expected to benefit are TWT's for commercial and government communication satellites, for both low and geosynchronous Earth orbit, with additional benefits offered by lower cost and potentially higher cathode current loading. A particularly important TWT application is in the microwave power module (MPM), which is a hybrid microwave (or millimeter wave) amplifier consisting of a low-noise solid state driver, a vacuum power booster (small TWT), and an electronic power conditioner integrated into a single compact package. The attributes of compactness and potentially high electrical efficiency make the MPM very attractive for many commercial and government (civilian and defense) applications in communication and radar systems. The MPM is already finding application in defense electronic systems and is under development by NASA for deep space communications. However, for the MPM to become competitive and commercially successful, a major reduction in cost must be achieved.

  8. High order discretization techniques for real-space ab initio simulations

    NASA Astrophysics Data System (ADS)

    Anderson, Christopher R.

    2018-03-01

    In this paper, we present discretization techniques to address numerical problems that arise when constructing ab initio approximations that use real-space computational grids. We present techniques to accommodate the singular nature of idealized nuclear and idealized electronic potentials, and we demonstrate the utility of using high order accurate grid based approximations to Poisson's equation in unbounded domains. To demonstrate the accuracy of these techniques, we present results for a Full Configuration Interaction computation of the dissociation of H2 using a computed, configuration dependent, orbital basis set.

  9. Microfabricated Millimeter-Wave High-Power Vacuum Electronic Amplifiers

    DTIC Science & Technology

    2015-01-01

    Applications filed 2012). In spite of the challenges, high power sources of electromagnetic radiation are needed in the mmW bands for advanced DoD...Research Laboratory is demonstrating and developing millimeter-wave vacuum electronic traveling wave tube amplifiers at W- and G- band in the 10’ s to 100... s of watts power range at several percent instantaneous bandwidth. Keywords: Traveling wave tube; millimeter wave; vacuum electron device

  10. Progress in Development of a Miniature Pulse Tube Cooler for Space Applications

    NASA Astrophysics Data System (ADS)

    Gibson, A. S.; Hunt, R.; Charles, I.; Duband, L.; Crook, M. R.; Orlowska, A. H.; Bradshaw, T. W.; Linder, M.

    2004-06-01

    A pulse tube cryocooler is under development for high-reliability spacecraft applications. Recent developments in the assembly and verification of a Miniature Pulse Tube Cooler (MPTC) are presented, including the latest data from the test program. Details of advances related to the compressor, pulse tube and electronics are discussed. The pulse tube cooler achieves high efficiency, optimised through an extensive process of breadboard testing and analysis and is now approaching a more mature Engineering Model (EM) status. A representative pulse tube cold finger has been verified with respect to design changes incorporated following the breadboard test phase. Mass, heat lift and parasitic losses have been improved. A mechanical system mass of 3.1 kg has been achieved. Cold finger tests have demonstrated the ability of the pulse tube to lift 1.5 W at 80 K and to reach <50 K for a PV-work of 25 W. The useful range of operation for the cooler extends below 60 K, where test results indicate 600 mW of heat lift capability.

  11. High power beta electron device - Beyond betavoltaics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ayers, William M.; Gentile, Charles A.

    Developing watt level power sources with beta emitting radioisotopes has been limited by the inability to utilize high energy (> 100 KeV) beta emitters at high radioisotope loadings without damaging the energy conversion materials. A new type of beta electron power source is described that removes those restrictions. This approach contains the radioisotope in a beta transparent titanium tube and confines beta electrons emitted through the tube wall to spiral trajectories around the tube with an axial magnetic field. The confined beta electrons dissipate energy though multiple interactions with surrounding excimer precursor gas atoms to efficiently generate photons. Photovoltaic cellsmore » convert the photons to electrical power. Since the beta electrons dissipate energy in the excimer precursor gas, the device can be loaded with more than 10 13 Bq of radioisotope to generate 100 milliwatt to watt levels of electrical power without damaging the device materials or degrading its performance. Furthermore, the power source can use a variety of beta radioisotopes and scales by stacking the devices.« less

  12. High power beta electron device - Beyond betavoltaics

    DOE PAGES

    Ayers, William M.; Gentile, Charles A.

    2017-11-10

    Developing watt level power sources with beta emitting radioisotopes has been limited by the inability to utilize high energy (> 100 KeV) beta emitters at high radioisotope loadings without damaging the energy conversion materials. A new type of beta electron power source is described that removes those restrictions. This approach contains the radioisotope in a beta transparent titanium tube and confines beta electrons emitted through the tube wall to spiral trajectories around the tube with an axial magnetic field. The confined beta electrons dissipate energy though multiple interactions with surrounding excimer precursor gas atoms to efficiently generate photons. Photovoltaic cellsmore » convert the photons to electrical power. Since the beta electrons dissipate energy in the excimer precursor gas, the device can be loaded with more than 10 13 Bq of radioisotope to generate 100 milliwatt to watt levels of electrical power without damaging the device materials or degrading its performance. Furthermore, the power source can use a variety of beta radioisotopes and scales by stacking the devices.« less

  13. High power beta electron device - Beyond betavoltaics.

    PubMed

    Ayers, William M; Gentile, Charles A

    2018-01-01

    Developing watt level power sources with beta emitting radioisotopes has been limited by the inability to utilize high energy (> 100KeV) beta emitters at high radioisotope loadings without damaging the energy conversion materials. A new type of beta electron power source is described that removes those restrictions. The approach contains the radioisotope in a beta transparent titanium tube and confines beta electrons emitted through the tube wall to spiral trajectories around the tube with an axial magnetic field. The confined beta electrons dissipate energy though multiple interactions with surrounding excimer precursor gas atoms to efficiently generate photons. Photovoltaic cells convert the photons to electrical power. Since the beta electrons dissipate energy in the excimer precursor gas, the device can be loaded with more than 10 13 Bq of radioisotope to generate 100 milliwatt to watt levels of electrical power without damaging the device materials or degrading its performance. The power source can use a variety of beta radioisotopes and scales by stacking the devices. Copyright © 2017. Published by Elsevier Ltd.

  14. A Century-Old Question: Does a Crookes Paddle Wheel Cathode Ray Tube Demonstrate that Electrons Carry Momentum?

    NASA Astrophysics Data System (ADS)

    Humphrey, T. E.; Calisa, Vaishnavi

    2014-03-01

    In 1879, in the midst of the debate between English and continental scientists about the nature of cathode rays, William Crookes conducted an experiment in which a small mill or "paddle wheel" was pushed along tracks inside a cathode ray tube (CRT) (similar to that shown in Fig. 1) when connected to a high-voltage induction coil. Crookes attributed the motion of the wheel to momentum transfer from the cathode rays (electrons) to the wheel, and interpreted the experiment as providing evidence that cathode rays were particles. In 1903 Thomson discounted Crookes' interpretation by calculating that the rate of momentum transfer (which he estimated at no more than 2×10-3 dyn, equivalent to 2×10-8 N) would be far too small to account for the observed motion of the wheel,2 instead attributing the motion to the radiometric effect. The misconception was not laid to rest, however, and despite an effort in 1961 to draw attention to Thomson's original work and so remove the error from textbooks,3 the notion that a Crookes paddle wheel CRT demonstrates that electrons carry momentum continues to be taught in high school physics courses4 and wheel. We then measured the actual acceleration of the wheel in the CRT by video analysis of its motion and determined the moment of inertia of the wheel along with its mass and dimensions. We could then compare the force, which really acts on the wheel to produce the observed motion to the maximum impulsive force that is supplied by the electrons. Our measurements yield a maximum impulsive force due to the electrons [ F e l = ( 1.1 ± 0.3 ) × 10 - 8 N ], which is within a factor of two of Thomson's estimate, and which is more than two orders of magnitude smaller than the force that is responsible for the observed acceleration of the paddle wheel [ F W = ( 6 ± 2 ) × 10 - 6 N ]. This means that the rotation of the wheel is certainly not due to transferred momentum from the electron beam, and the results of the experiment should not be

  15. Excited electronic states of the methyl radical. Ab initio molecular orbital study of geometries, excitation energies and vibronic spectra

    NASA Astrophysics Data System (ADS)

    Mebel, Alexander M.; Lin, Sheng-Hsien

    1997-03-01

    The geometries, vibrational frequencies and vertical and adiabatic excitation energies of the excited valence and Rydberg 3s, 3p, 3d, and 4s electronic states of CH 3 have been studied using ab initio molecular orbital multiconfigurational SCF (CASSCF), internally contracted multireference configuration interaction (MRCI) and equation-of-motion coupled cluster (EOM-CCSD) methods. The vibronic spectra are determined through the calculation of Franck-Condon factors. Close agreement between theory and experiment has been found for the excitation energies, vibrational frequencies and vibronic spectra. The adiabatic excitation energies of the Rydberg 3s B˜ 2A' 1 and 3p 2 2A″ 2 states are calculated to be 46435 and 60065 cm -1 compared to the experimental values of 46300 and 59972 cm -1, respectively. The valence 2A″ excited state of CH 3 has been found to have a pyramidal geometry within C s symmetry and to be adiabatically by 97 kcal/mol higher in energy than the ground state. The 2A″ state is predicted to be stable by 9 and 13 kcal/mol with respect to H 2 and H elimination.

  16. Self-marking phase-stepping electronic speckle pattern interfometry (ESPI) for 3D displacement measurement on cathode ray tube (CRT)-panels

    NASA Astrophysics Data System (ADS)

    Huang, M. J.; Liu, Zhao-Cheng; Jhang, Jhen-Huei

    2002-11-01

    This study demonstrates the feasibility of applying phase-shifting electronic speckle pattern interfometry to measure the deformation field of the front panel of a cathode ray tube, to support analysis to enhance the implosion-resistance capacity under violent collapse. Two effects, the air exhaustion and shrink band constraint effects, are comprehensively investigated. The angle of an adjustable mirror is switched, to provide three sensitivity vectors that are required in 3D-displacement measurement. A Fourier filtration is employed to remove speckle noise and establish a noise-free phase map. Inconsistent points are identified and masked to prevent any possible divergence during phase unwrapping. The results show that the accuracy of this method is satisfactory.

  17. Thermal analysis on x-ray tube for exhaust process

    NASA Astrophysics Data System (ADS)

    Kumar, Rakesh; Rao Ratnala, Srinivas; Veeresh Kumar, G. B.; Shivakumar Gouda, P. S.

    2018-02-01

    It is great importance in the use of X-rays for medical purposes that the dose given to both the patient and the operator is carefully controlled. There are many types of the X- ray tubes used for different applications based on their capacity and power supplied. In present thesis maxi ray 165 tube is analysed for thermal exhaust processes with ±5% accuracy. Exhaust process is usually done to remove all the air particles and to degasify the insert under high vacuum at 2e-05Torr. The tube glass is made up of Pyrex material, 95%Tungsten and 5%rhenium is used as target material for which the melting point temperature is 3350°C. Various materials are used for various parts; during the operation of X- ray tube these waste gases are released due to high temperature which in turn disturbs the flow of electrons. Thus, before using the X-ray tube for practical applications it has to undergo exhaust processes. Initially we build MX 165 model to carry out thermal analysis, and then we simulate the bearing temperature profiles with FE model to match with test results with ±5%accuracy. At last implement the critical protocols required for manufacturing processes like MF Heating, E-beam, Seasoning and FT.

  18. Ultrasonic atomization and subsequent desolvation for monoclonal antibody (mAb) to the glycoprotein (GP) IIIa receptor into drug eluting stent.

    PubMed

    Wang, G X; Luo, L L; Yin, T Y; Li, Y; Jiang, T; Ruan, C G; Guidoin, R; Chen, Y P; Guzman, R

    2010-01-01

    An eluting-stent system with mAb dispersed in the PLLA (poly (L-lactic acid)) was validated in vitro. Specifically designed spray equipment based on the principle of ultrasonic atomization was used to produce a thin continuous PLLA (poly (L-lactic acid)) polymer coating incorporating monoclonal antibody (mAb). This PLLA coating was observed in light microscopy (LM) and scanning electron microscopy (SEM). The concentration of the monoclonal antibody (mAb) to the platelet glycoprotein (GP) IIIa receptor and the eluting rate were then measured by a radioisotope technique with (125)I-labelled GP IIIa mAb. An in vitro perfusion circuit was designed to evaluate the release rates at different velocities (10 or 20 ml min(-1)). The PLLA coating was thin and transparent, uniformly distributed on the surface of the stent. Three factors influenced its thickness: PLLA concentration, duration and gas pressure. The concentration of mAb was influenced by the duration of absorption and the concentration of the mAb solution; the maximum was 1662.23 + or - 38.83 ng. The eluting rate was fast for the first 2 h, then decreased slowly and attained 80% after 2 weeks. This ultrasonic atomization spray equipment and technological process to prepare protein eluting-stents were proved to be effective and reliable.

  19. Heat tube device

    NASA Technical Reports Server (NTRS)

    Khattar, Mukesh K. (Inventor)

    1990-01-01

    The present invention discloses a heat tube device through which a working fluid can be circulated to transfer heat to air in a conventional air conditioning system. The heat tube device is disposable about a conventional cooling coil of the air conditioning system and includes a plurality of substantially U-shaped tubes connected to a support structure. The support structure includes members for allowing the heat tube device to be readily positioned about the cooling coil. An actuatable adjustment device is connected to the U-shaped tubes for allowing, upon actuation thereof, for the heat tubes to be simultaneously rotated relative to the cooling coil for allowing the heat transfer from the heat tube device to air in the air conditioning system to be selectively varied.

  20. Pulse tube cooler having 1/4 wavelength resonator tube instead of reservoir

    NASA Technical Reports Server (NTRS)

    Gedeon, David R. (Inventor)

    2008-01-01

    An improved pulse tube cooler having a resonator tube connected in place of a compliance volume or reservoir. The resonator tube has a length substantially equal to an integer multiple of 1/4 wavelength of an acoustic wave in the working gas within the resonator tube at its operating frequency, temperature and pressure. Preferably, the resonator tube is formed integrally with the inertance tube as a single, integral tube with a length approximately 1/2 of that wavelength. Also preferably, the integral tube is spaced outwardly from and coiled around the connection of the regenerator to the pulse tube at a cold region of the cooler and the turns of the coil are thermally bonded together to improve heat conduction through the coil.

  1. Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks

    NASA Astrophysics Data System (ADS)

    Raff, L. M.; Malshe, M.; Hagan, M.; Doughan, D. I.; Rockley, M. G.; Komanduri, R.

    2005-02-01

    A neural network/trajectory approach is presented for the development of accurate potential-energy hypersurfaces that can be utilized to conduct ab initio molecular dynamics (AIMD) and Monte Carlo studies of gas-phase chemical reactions, nanometric cutting, and nanotribology, and of a variety of mechanical properties of importance in potential microelectromechanical systems applications. The method is sufficiently robust that it can be applied to a wide range of polyatomic systems. The overall method integrates ab initio electronic structure calculations with importance sampling techniques that permit the critical regions of configuration space to be determined. The computed ab initio energies and gradients are then accurately interpolated using neural networks (NN) rather than arbitrary parametrized analytical functional forms, moving interpolation or least-squares methods. The sampling method involves a tight integration of molecular dynamics calculations with neural networks that employ early stopping and regularization procedures to improve network performance and test for convergence. The procedure can be initiated using an empirical potential surface or direct dynamics. The accuracy and interpolation power of the method has been tested for two cases, the global potential surface for vinyl bromide undergoing unimolecular decomposition via four different reaction channels and nanometric cutting of silicon. The results show that the sampling methods permit the important regions of configuration space to be easily and rapidly identified, that convergence of the NN fit to the ab initio electronic structure database can be easily monitored, and that the interpolation accuracy of the NN fits is excellent, even for systems involving five atoms or more. The method permits a substantial computational speed and accuracy advantage over existing methods, is robust, and relatively easy to implement.

  2. Fabrication of ultra-fine grained aluminium tubes by RTES technique

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jafarzadeh, H., E-mail: h.jafarzadeh@ut.ac.ir; Abrinia, K.

    Recently, repetitive tube expansion and shrinking have been exploited as a means for producing ultra-fine grained and nano-crystalline microstructures for magnesium alloy tubes. This method includes two different half-cycles and was based on pressing a tubular part through an angular channel die with two shear zones. Since the aluminium alloys are the most widely used materials in industries, in this study, repetitive tube expansion and shrinking as a new severe plastic deformation technique was applied to commercially pure aluminium for fabricating ultra-fine grained aluminium tubes for the first time and the ability of this process in significant grain refinement ismore » determined even after single cycle. Transmission electron microscopy and X-ray diffraction were used to evaluate the microstructure of the repetitive tube expansion and shrinking processed materials and the examinations showed ultra-fine grains with the average grain size of 320 nm after one cycle of repetitive tube expansion and shrinking. The yield strength, ultimate tensile strength increased notably by the factor of 2.17 and 1.27 respectively, after one cycle of repetitive tube expansion and shrinking, whereas the elongation to failure as well as the uniform elongation decreased. Furthermore, micro-hardness distribution through the part's section proposed the hardness increasing to ~ 55 HV from the initial value of ~ 28 HV after one cycle of repetitive tube expansion and shrinking. - Highlights: • RTES was introduced for fabricating the UFGed AA1050 tubes for the first time. • Nano-grained AA1050 tube was obtained by RTES process. • Grain size of ~ 320 nm was obtained after two half-cycles of RTES process. • Yield and ultimate strength increased by the factor of 2.17 and 1.27 respectively. • The microhardness increased to ~ 55 HV from the initial value of ~ 28 HV.« less

  3. Secondary-electron-emission losses in multistage depressed collectors and traveling-wave-tube efficiency improvements with carbon collector electrode surfaces

    NASA Technical Reports Server (NTRS)

    Ramins, P.; Ebihara, B. T.

    1986-01-01

    Secondary-electron-emission losses in multistage depressed collectors (MDC's) and their effects on overall traveling-wave-tube (TWT) efficiency were investigated. Two representative TWT's and several computer-modeled MDC's were used. The experimental techniques provide the measurement of both the TWT overall and the collector efficiencies. The TWT-MDC performance was optimized and measured over a wide range of operating conditions, with geometrically identical collectors, which utilized different electrode surface materials. Comparisons of the performance of copper electrodes to that of various forms of carbon, including pyrolytic and iisotropic graphites, were stressed. The results indicate that: (1) a significant improvement in the TWT overall efficiency was obtained in all cases by the use of carbon, rather than copper electrodes, and (2) that the extent of this efficiency enhancement depended on the characteristics of the TWT, the TWT operating point, the MDC design, and collector voltages. Ion textured graphite was found to be particularly effective in minimizing the secondary-electron-emission losses. Experimental and analytical results, however, indicate that it is at least as important to provide a maximum amount of electrostatic suppression of secondary electrons by proper MDC design. Such suppression, which is obtained by ensuring that a substantial suppressing electric field exists over the regions of the electrodes where most of the current is incident, was found to be very effective. Experimental results indicate that, with proper MDC design and the use of electrode surfaces with low secondary-electron yield, degradation of the collector efficiency can be limited to a few percent.

  4. Study of 42 and 85 GHz coupled cavity traveling-wave tubes for space use

    NASA Technical Reports Server (NTRS)

    Kennedy, J. B.; Tammaru, I.; Wolcott, P. S.

    1977-01-01

    Designs were formulated for four CW, millimeter wavelength traveling-wave tubes having high efficiency and long life. Three of these tubes, in the 42 to 44 GHz frequency region, develop power outputs of 100 to 300 watts with overall efficiencies of typically 45 percent. Another tube, which covers the frequency range of 84 to 86 GHz, provides a power output of 200 watts at 25 percent efficiency. The cathode current density in each design was 1A/sq cm. Each tube includes: metal-ceramic construction, periodic permanent magnet focusing, a two step velocity taper, an electron beam refocusing section, and a radiation cooled three-stage depressed collector. The electrical and mechanical design for each tube type is discussed in detail. The results of thermal and mechanical analyses are presented.

  5. Cysticercosis of the fallopian tube: histology and microanalysis

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Abraham, J.L.; Spore, W.W.; Benirschke, K.

    1982-07-01

    The authors identified a degenerated, focally calcified cestode larva (cysticercus) in the fallopian tube of a 50-year-old woman with endometriosis. The physiologic reaction to the larva was minimal, with some focal granulomatous salpingitis. No other focus of infection was detected. The differential diagnosis included trophoblastic tissue, foreign material, and parasites. Scanning electron microscopy and x-ray microanalysis of the organism revealed concentration of iodine in the subcuticular connective tissue of the larva and confirmed the calcium phosphate composition of the calcareous corpuscles. The presumed source of the iodine was the continued exposure of the larva to an environment rich in iodidemore » secreted by the epithelium of the fallopian tube.« less

  6. Development of a 75-watt 60-GHz traveling-wave tube for intersatellite communications

    NASA Technical Reports Server (NTRS)

    Rousseau, A. L.; Tammaru, I.; Vaszari, J. P.

    1988-01-01

    This program covers the initial design and development of a 75 watt, 60 GHz traveling-wave tube for intersatellite communications. The objective frequency band was 59 to 64 GHz, with a minimum tube gain of 35 dB. The objective overall efficiency at saturation was 40 percent. The tube, designated the 961H, used a coupled-cavity interaction circuit with periodic permanent magnet beam focusing to minimize the weight. For efficiency enhancement, it incorporated a four-stage depressed collector capable of radiation cooling in space. The electron gun had a low-temperature (type-M) cathode and an isolated anode. Two tubes were built and tested; one feasibility model with a single-stage collector and one experimental model that incorporated the multistage collector.

  7. Liquid metal anode x-ray tubes: interesting, but are they useful?

    NASA Astrophysics Data System (ADS)

    Harding, Geoffrey

    2004-10-01

    An analysis is presented of factors affecting the specific loadability (W mm-2 K-1) of electron impact liquid metal anode x-ray sources (LIMAX). It is shown that in general, the limit to loadability is set by energy deposited in the electron window by inelastic electron scattering. Removal of this energy through convection cooling by the liquid metal stream represents the least efficient thermal transport process in LIMAX. As the electron window energy loss is approximately inversely proportional to the electron beam energy, the power loadability of a LIMAX source operated under otherwise constant conditions scales roughly with the square of the tube voltage. A comparison of the loadability of the liquid metal anode x-ray concept to conventional stationary anode x-ray tubes demonstrates the superiority of the former. The utility of LIMAX-based computed tomography in the field of air cargo container inspection is briefly discussed. In particular its characteristics relative to linac-based air cargo container inspection are highlighted: these include a higher contrast-to-noise ratio (CNR); compact radiation shielding and collimation; reduced detector cross-talk; improved image contrast; and the possibility of combining container CT with material-specific alarm resolution capability based on x-ray diffraction tomography.

  8. Improvement of pump tubes for gas guns and shock tube drivers

    NASA Technical Reports Server (NTRS)

    Bogdanoff, D. W.

    1990-01-01

    In a pump tube, a gas is mechanically compressed, producing very high pressures and sound speeds. The intensely heated gas produced in such a tube can be used to drive light gas guns and shock tubes. Three concepts are presented that have the potential to allow substantial reductions in the size and mass of the pump tube to be achieved. The first concept involves the use of one or more diaphragms in the pump tube, thus replacing a single compression process by multiple, successive compressions. The second concept involves a radical reduction in the length-to-diameter ratio of the pump tube and the pump tube piston. The third concept involves shock heating of the working gas by high explosives in a cyclindrical geometry reusable device. Preliminary design analyses are performed on all three concepts and they appear to be quite feasible. Reductions in the length and mass of the pump tube by factors up to about 11 and about 7, respectively, are predicted, relative to a benchmark conventional pump tube.

  9. Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

    NASA Astrophysics Data System (ADS)

    Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

    2018-06-01

    We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

  10. Effect of monoclonal antibodies (MoAb) to class I and class II HLA antigens on lectin- and MoAb OKT3-induced lymphocyte proliferation.

    PubMed

    Akiyama, Y; Zicht, R; Ferrone, S; Bonnard, G D; Herberman, R B

    1985-04-01

    We have examined the effect of several monoclonal antibodies (MoAb) to monomorphic determinants of class II HLA antigens, and MoAb to monomorphic determinants of class I HLA antigens and to beta-2-microglobulin (beta 2-mu) on lectin- and MoAb OKT3-induced proliferation of human peripheral blood mononuclear cells (PBMNC) and cultured T cells (CTC). Some, but not all, anti-class II HLA MoAb inhibited the proliferative response of PBMNC to MoAb OKT3 and pokeweed mitogen (PWM). The degree of inhibitory effect varied considerably. This effect was not limited to anti-class II HLA MoAb since anti-class I HLA MoAb and anti-beta 2-mu MoAb also inhibited MoAb OKT3- or PWM-induced proliferative responses. In contrast, the response of PBMNC to phytohemagglutinin (PHA) and concanavalin A (Con A) was not blocked by any anti-class II HLA MoAb. However, some anti-class II HLA MoAb also inhibited the proliferative response of CTC plus allogeneic peripheral blood adherent accessory cells (AC) to PHA or Con A as well as to MoAb OKT3 or PWM. This may be attributable to the substantially greater class II HLA antigen expression by CTC than by fresh lymphocytes. Pretreatment of either CTC or AC with anti-class II HLA MoAb inhibited OKT3-induced proliferation. In contrast, pretreatment of CTC, but not AC, with anti-class I HLA MoAb inhibited the proliferative response of CTC to OKT3. Pretreatment of CTC with anti-class I HLA MoAb inhibited PHA-, Con A and PWM-induced proliferation, to a greater degree than the anti-class II HLA MoAb. It appears as if lymphocyte activation by different mitogens exhibits variable requirements for the presence of cells expressing major histocompatibility determinants. Binding of Ab to membrane markers may interfere with lymphocyte-AC cooperation, perhaps by inhibiting binding of mitogens to their receptors or by interfering with lymphocyte and AC function. We also have examined the role of class II HLA antigens on CTC by depleting class II HLA-positive cells

  11. Protective mAbs and Cross-Reactive mAbs Raised by Immunization with Engineered Marburg Virus GPs.

    PubMed

    Fusco, Marnie L; Hashiguchi, Takao; Cassan, Robyn; Biggins, Julia E; Murin, Charles D; Warfield, Kelly L; Li, Sheng; Holtsberg, Frederick W; Shulenin, Sergey; Vu, Hong; Olinger, Gene G; Kim, Do H; Whaley, Kevin J; Zeitlin, Larry; Ward, Andrew B; Nykiforuk, Cory; Aman, M Javad; Berry, Jody D; Berry, Jody; Saphire, Erica Ollmann

    2015-06-01

    The filoviruses, which include the marburg- and ebolaviruses, have caused multiple outbreaks among humans this decade. Antibodies against the filovirus surface glycoprotein (GP) have been shown to provide life-saving therapy in nonhuman primates, but such antibodies are generally virus-specific. Many monoclonal antibodies (mAbs) have been described against Ebola virus. In contrast, relatively few have been described against Marburg virus. Here we present ten mAbs elicited by immunization of mice using recombinant mucin-deleted GPs from different Marburg virus (MARV) strains. Surprisingly, two of the mAbs raised against MARV GP also cross-react with the mucin-deleted GP cores of all tested ebolaviruses (Ebola, Sudan, Bundibugyo, Reston), but these epitopes are masked differently by the mucin-like domains themselves. The most efficacious mAbs in this panel were found to recognize a novel "wing" feature on the GP2 subunit that is unique to Marburg and does not exist in Ebola. Two of these anti-wing antibodies confer 90 and 100% protection, respectively, one hour post-exposure in mice challenged with MARV.

  12. Masses and activity of AB Doradus B a/b. The age of the AB Dor quadruple system revisited

    NASA Astrophysics Data System (ADS)

    Wolter, U.; Czesla, S.; Fuhrmeister, B.; Robrade, J.; Engels, D.; Wieringa, M.; Schmitt, J. H. M. M.

    2014-10-01

    We present a multiwavelength study of the close binary AB Dor Ba/b (Rst137B). Our study comprises astrometric orbit measurements, optical spectroscopy, X-ray and radio observations. Using all available adaptive optics images of AB Dor B taken with VLT/NACO from 2004 to 2009, we tightly constrain its orbital period to 360.6 ± 1.5 days. We present the first orbital solution of Rst 137B and estimate the combined mass of AB Dor Ba+b as 0.69+0.02-0.24 M⊙, slightly exceeding previous estimates based on IR photometry. Our determined orbital inclination of Rst 137B is close to the axial inclination of AB Dor A inferred from Doppler imaging. Our VLT/UVES spectra yield high rotational velocities of ≥30 km s-1 for both components Ba and Bb, in accord with previous measurements, which corresponds to rotation periods significantly shorter than one day. Our combined spectral model, using PHOENIX spectra, yields an effective temperature of 3310 ± 50 K for the primary and approximately 60 K less for the secondary. The optical spectra presumably cover a chromospheric flare and show that at least one component of Rst 137B is significantly active. Activity and weak variations are also found in our simultaneous XMM-Newton observations, while our ATCA radio data yield constant fluxes at the level of previous measurements. Using evolutionary models, our newly determined stellar parameters confirm that the age of Rst 137B is between 50 and 100 Myr. Based on observations collected at the European Southern Observatory, Paranal, Chile, 383.D-1002(A) and the ESO Science Archive Facility. Using data obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member states and NASA. Using data obtained with the Australia Telescope Compact Array (ATCA) operated by the Commonwealth Scientific and Industrial Research Organisation (CSIRO).

  13. Demonstration of bacterial biofilms in culture-negative silicone stent and jones tube.

    PubMed

    Parsa, Kami; Schaudinn, Christoph; Gorur, Amita; Sedghizadeh, Parish P; Johnson, Thomas; Tse, David T; Costerton, John W

    2010-01-01

    To demonstrate the presence of bacterial biofilms on a dacryocystorhinostomy silicone stent and a Jones tube. One dacryocystorhinostomy silicone stent and one Jones tube were removed from 2 patients who presented with an infection of their respective nasolacrimal system. Cultures were obtained, and the implants were processed for scanning electron microscopy and confocal laser scanning microscopy, advanced microscopic methods that are applicable for detection of uncultivable biofilm organisms. Routine bacterial cultures revealed no growth, but bacterial biofilms on outer and inner surfaces of both implants were confirmed by advanced microscopic techniques. To the authors' knowledge, this is the first article that documents the presence of biofilms on a Crawford stent or a Jones tube on patients who presented with infections involving the nasolacrimal system. Although initial cultures revealed absence of any bacterial growth, confocal laser scanning microscopy and scanning electron microscopy documented bacterial colonization. Clinicians should consider the role of biofilms and the limitation of our standard culturing techniques while treating patients with device- or implant-related infections.

  14. 21 CFR 1020.20 - Cold-cathode gas discharge tubes.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...) RADIOLOGICAL HEALTH PERFORMANCE STANDARDS FOR IONIZING RADIATION EMITTING PRODUCTS § 1020.20 Cold-cathode gas... discharge tubes designed to demonstrate the effects of a flow of electrons or the production of x-radiation... cathode. Exit beam means that portion of the radiation which passes through the aperture resulting from...

  15. Training strategies and outcomes of ab interno trabeculectomy with the trabectome

    PubMed Central

    Fallano, Katherine; Bussel, Igor; Kagemann, Larry; Lathrop, Kira L.; Loewen, Nils

    2017-01-01

    Plasma-mediated ab interno trabeculectomy with the trabectome was first approved by the US Food and Drug Administration in 2004 for use in adult and pediatric glaucomas. Since then, increased clinical experience and updated outcome data have led to its expanded use, including a range of glaucomas and angle presentations, previously deemed to be relatively contraindicated. The main benefits are a high degree of safety, ease, and speed compared to traditional filtering surgery and tube shunts. The increasing burden of glaucoma and expanding life expectancy has resulted in demand for well-trained surgeons. In this article, we discuss the results of trabectome surgery in standard and nonstandard indications. We present training strategies of the surgical technique that include a pig eye model, and visualization exercises that can be performed before and at the conclusion of standard cataract surgery in patients who do not have glaucoma. We detail the mechanism of enhancing the conventional outflow pathway and describe methods of visualization and function testing. PMID:28529695

  16. Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

    PubMed Central

    2018-01-01

    We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density-functional theory (QEDFT).1−5 Our construction employs the optimized-effective potential (OEP) approach by means of the Sternheimer equation to avoid the explicit calculation of unoccupied states. We demonstrate the efficiency of the scheme by applying it to an exactly solvable GaAs quantum ring model system, a single azulene molecule, and chains of sodium dimers, all located in optical cavities and described in full real space. While the first example is a two-dimensional system and allows to benchmark the employed approximations, the latter two examples demonstrate that the correlated electron-photon interaction appreciably distorts the ground-state electronic structure of a real molecule. By using this scheme, we not only construct typical electronic observables, such as the electronic ground-state density, but also illustrate how photon observables, such as the photon number, and mixed electron-photon observables, for example, electron–photon correlation functions, become accessible in a density-functional theory (DFT) framework. This work constitutes the first three-dimensional ab initio calculation within the new QEDFT formalism and thus opens up a new computational route for the ab initio study of correlated electron–photon systems in quantum cavities. PMID:29594185

  17. Composite Pulse Tube

    NASA Technical Reports Server (NTRS)

    Martin, Jerry L.; Cloyd, Jason H.

    2007-01-01

    A modification of the design of the pulse tube in a pulse-tube cryocooler reduces axial thermal conductance while preserving radial thermal conductance. It is desirable to minimize axial thermal conductance in the pulse-tube wall to minimize leakage of heat between the warm and cold ends of the pulse tube. At the same time, it is desirable to maximize radial thermal conductance at the cold end of the pulse tube to ensure adequate thermal contact between (1) a heat exchanger in the form of a stack of copper screens inside the pulse tube at the cold end and (2) the remainder of the cold tip, which is the object to which the heat load is applied and from which heat must be removed. The modified design yields a low-heat-leak pulse tube that can be easily integrated with a cold tip. A typical pulse tube of prior design is either a thin-walled metal tube or a metal tube with a nonmetallic lining. It is desirable that the outer surface of a pulse tube be cylindrical (in contradistinction to tapered) to simplify the design of a regenerator that is also part of the cryocooler. Under some conditions, it is desirable to taper the inner surface of the pulse tube to reduce acoustic streaming. The combination of a cylindrical outer surface and a tapered inner surface can lead to unacceptably large axial conduction if the pulse tube is made entirely of metal. Making the pulse-tube wall of a nonmetallic, lowthermal- conductivity material would not solve the problem because the wall would not afford the needed thermal contact for the stack of screens in the cold end. The modified design calls for fabricating the pulse tube in two parts: a longer, nonmetallic part that is tapered on the inside and cylindrical on the outside and a shorter, metallic part that is cylindrical on both the inside and the outside. The nonmetallic part can be made from G-10 fiberglass-reinforced epoxy or other low-thermal-conductivity, cryogenically compatible material. The metallic part must have high

  18. Tube thoracostomy; chest tube implantation and follow up

    PubMed Central

    Kuhajda, Ivan; Zarogoulidis, Konstantinos; Kougioumtzi, Ioanna; Huang, Haidong; Li, Qiang; Dryllis, Georgios; Kioumis, Ioannis; Pitsiou, Georgia; Machairiotis, Nikolaos; Katsikogiannis, Nikolaos; Papaiwannou, Antonis; Lampaki, Sofia; Papaiwannou, Antonis; Zaric, Bojan; Branislav, Perin; Porpodis, Konstantinos

    2014-01-01

    Pneumothorax is an urgent medical situation that requires urgent treatment. We can divide this entity based on the etiology to primary and secondary. Chest tube implantation can be performed either in the upper chest wall or lower. Both thoracic surgeons and pulmonary physicians can place a chest tube with minimal invasive techniques. In our current work, we will demonstrate chest tube implantation to locations, methodology and tools. PMID:25337405

  19. Specific interactions between mycobacterial FtsZ protein and curcumin derivatives: Molecular docking and ab initio molecular simulations

    NASA Astrophysics Data System (ADS)

    Fujimori, Mitsuki; Sogawa, Haruki; Ota, Shintaro; Karpov, Pavel; Shulga, Sergey; Blume, Yaroslav; Kurita, Noriyuki

    2018-01-01

    Filamentous temperature-sensitive Z (FtsZ) protein plays essential role in bacteria cell division, and its inhibition prevents Mycobacteria reproduction. Here we adopted curcumin derivatives as candidates of novel inhibitors and investigated their specific interactions with FtsZ, using ab initio molecular simulations based on protein-ligand docking, classical molecular mechanics and ab initio fragment molecular orbital (FMO) calculations. Based on FMO calculations, we specified the most preferable site of curcumin binding to FtsZ and highlighted the key amino acid residues for curcumin binding at an electronic level. The result will be useful for proposing novel inhibitors against FtsZ based on curcumin derivatives.

  20. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    PubMed

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  1. Ab initio study of II-(VI)2 dichalcogenides.

    PubMed

    Olsson, P; Vidal, J; Lincot, D

    2011-10-12

    The structural stabilities of the (Zn,Cd)(S,Se,Te)(2) dichalcogenides have been determined ab initio. These compounds are shown to be stable in the pyrite phase, in agreement with available experiments. Structural parameters for the ZnTe(2) pyrite semiconductor compound proposed here are presented. The opto-electronic properties of these dichalcogenide compounds have been calculated using quasiparticle GW theory. Bandgaps, band structures and effective masses are proposed as well as absorption coefficients and refraction indices. The compounds are all indirect semiconductors with very flat conduction band dispersion and high absorption coefficients. The work functions and surface properties are predicted. The Te and Se based compounds could be of interest as absorber materials in photovoltaic applications.

  2. Investigation of 3C-SiC/SiO2 interfacial point defects from ab initio g-tensor calculations and electron paramagnetic resonance measurements

    NASA Astrophysics Data System (ADS)

    Nugraha, T. A.; Rohrmueller, M.; Gerstmann, U.; Greulich-Weber, S.; Stellhorn, A.; Cantin, J. L.; von Bardeleben, J.; Schmidt, W. G.; Wippermann, S.

    SiC is widely used in high-power, high-frequency electronic devices. Recently, it has also been employed as a building block in nanocomposites used as light absorbers in solar energy conversion devices. Analogous to Si, SiC features SiO2 as native oxide that can be used for passivation and insulating layers. However, a significant number of defect states are reported to form at SiC/SiO2 interfaces, limiting mobility and increasing recombination of free charge carriers. We investigated the growth of oxide on different 3C-SiC surfaces from first principles. Carbon antisite Csi defects are found to be strongly stabilized in particular at the interface, because carbon changes its hybridization from sp3 in the SiC-bulk to sp2 at the interface, creating a dangling bond inside a porous region of the SiO2 passivating layer. Combining ab initio g-tensor calculations and electron paramagnetic resonance (EPR) measurements, we show that Csi defects explain the measured EPR signatures, while the hyperfine structure allows to obtain local structural information of the oxide layer. Financial support from BMBF NanoMatFutur Grant 13N12972 and DFG priority program SPP-1601 is gratefully acknowledged.

  3. Pseudo-conformer models for linear molecules: Joint treatment of spectroscopic, electron diffraction and ab initio data for the C3O2 molecule

    NASA Astrophysics Data System (ADS)

    Tarasov, Yury I.; Kochikov, Igor V.

    2018-06-01

    Dynamic analysis of the molecules with large-amplitude motions (LAM) based on the pseudo-conformer approach has been successfully applied to various molecules. Floppy linear molecules present a special class of molecular structures that possess a pair of conjugate LAM coordinates but allow one-dimensional treatment. In this paper, previously developed treatment for the semirigid molecules is applied to the carbon suboxide molecule. This molecule characterized by the extremely large CCC bending has been thoroughly investigated by spectroscopic and ab initio methods. However, the earlier electron diffraction investigations were performed within a static approach, obtaining thermally averaged parameters. In this paper we apply a procedure aimed at obtaining the short list of self-consistent reference geometry parameters of a molecule, while all thermally averaged parameters are calculated based on reference geometry, relaxation dependencies and quadratic and cubic force constants. We show that such a model satisfactorily describes available electron diffraction evidence with various QC bending potential energy functions when r.m.s. CCC angle is in the interval 151 ± 2°. This leads to a self-consistent molecular model satisfying spectroscopic and GED data. The parameters for linear reference geometry have been defined as re(CO) = 1.161(2) Å and re(CC) = 1.273(2) Å.

  4. Telescoping tube assembly

    NASA Technical Reports Server (NTRS)

    Sturm, Albert J. (Inventor); Marrinan, Thomas E. (Inventor)

    1995-01-01

    An extensible and retractable telescoping tube positions test devices that inspect large stationary objects. The tube has three dimensional adjustment capabilities and is vertically suspended from a frame. The tube sections are independently supported with each section comprising U-shaped housing secured to a thicker support plate. Guide mechanisms preferably mounted only to the thicker plates guide each tube section parallel to a reference axis with improved accuracy so that the position of the remote end of the telescoping tube is precisely known.

  5. Synthesis of Large-grain, Single-crystalline Monolayer and AB-stacking Bilayer Graphene

    NASA Astrophysics Data System (ADS)

    Zhang, Luyao; Lin, Yung-Chen; Zhang, Yi; Chang, Han-Wen; Yeh, Wen-Cheng; Zhou, Chongwu; USC Nanotechnology Research Laboratory Team

    2013-03-01

    We report the growth of large-grain, single-crystalline monolayer and AB-stacking bilayer graphene by the combination of ambient pressure chemical vapor deposition and low pressure chemical vapor deposition. The shape of the monolayer graphene was modified to be either hexagons or flowers under different growth conditions. The size of the bilayer graphene region was enlarged under ambient pressure growth conditions with low methane concentration. Raman spectra and selected area electron diffraction of individual graphene grain indicated that the each graphene grain is single-crystalline. With electron beam lithography patterned PMMA seeds, graphene nucleation can be controlled and graphene monolayer and bilayer arrays were synthesized on copper foil. Electron backscatter diffraction study revealed that the graphene morphology had little correlation with the crystalline orientation of underlying copper substrate. Mork Family Department of Chemical Engineering and Materials Science

  6. Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations

    NASA Astrophysics Data System (ADS)

    Yamataka, Hiroshi; Aida, Misako; Dupuis, Michel

    2002-02-01

    Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH 2O rad - with CH 3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the S N2-like transition state (TS): (i) a direct formation of S N2 products, (ii) a direct formation of ET products, and (iii) a two-step formation of ET products via the S N2 valley. The direct formation of the ET product through the S N2-like TS appears to be more favorable at higher temperatures. The two-step process depends on the amount of energy that goes into the C-C stretching mode.

  7. Bender/Coiler for Tubing

    NASA Technical Reports Server (NTRS)

    Stoltzfus, J. M.

    1983-01-01

    Easy-to-use tool makes coils of tubing. Tubing to be bend clamped with stop post. Die positioned snugly against tubing. Operator turns handle to slide die along tubing, pushing tubing into spiral groove on mandrel.

  8. Technical note: optimization for improved tube-loading efficiency in the dual-energy computed tomography coupled with balanced filter method.

    PubMed

    Saito, Masatoshi

    2010-08-01

    This article describes the spectral optimization of dual-energy computed tomography using balanced filters (bf-DECT) to reduce the tube loadings and dose by dedicating to the acquisition of electron density information, which is essential for treatment planning in radiotherapy. For the spectral optimization of bf-DECT, the author calculated the beam-hardening error and air kerma required to achieve a desired noise level in an electron density image of a 50-cm-diameter cylindrical water phantom. The calculation enables the selection of beam parameters such as tube voltage, balanced filter material, and its thickness. The optimal combination of tube voltages was 80 kV/140 kV in conjunction with Tb/Hf and Bi/Mo filter pairs; this combination agrees with that obtained in a previous study [M. Saito, "Spectral optimization for measuring electron density by the dual-energy computed tomography coupled with balanced filter method," Med. Phys. 36, 3631-3642 (2009)], although the thicknesses of the filters that yielded a minimum tube output were slightly different from those obtained in the previous study. The resultant tube loading of a low-energy scan of the present bf-DECT significantly decreased from 57.5 to 4.5 times that of a high-energy scan for conventional DECT. Furthermore, the air kerma of bf-DECT could be reduced to less than that of conventional DECT, while obtaining the same figure of merit for the measurement of electron density and effective atomic number. The tube-loading and dose efficiencies of bf-DECT were considerably improved by sacrificing the quality of the noise level in the images of effective atomic number.

  9. Electron detachment energies in high-symmetry alkali halide solvated-electron anions

    NASA Astrophysics Data System (ADS)

    Anusiewicz, Iwona; Berdys, Joanna; Simons, Jack; Skurski, Piotr

    2003-07-01

    We decompose the vertical electron detachment energies (VDEs) in solvated-electron clusters of alkali halides in terms of (i) an electrostatic contribution that correlates with the dipole moment (μ) of the individual alkali halide molecule and (ii) a relaxation component that is related to the polarizability (α) of the alkali halide molecule. Detailed numerical ab initio results for twelve species (MX)n- (M=Li,Na; X=F,Cl,Br; n=2,3) are used to construct an interpolation model that relates the clusters' VDEs to their μ and α values as well as a cluster size parameter r that we show is closely related to the alkali cation's ionic radius. The interpolation formula is then tested by applying it to predict the VDEs of four systems [i.e., (KF)2-, (KF)3-, (KCl)2-, and (KCl)3-] that were not used in determining the parameters of the model. The average difference between the model's predicted VDEs and the ab initio calculated electron binding energies is less than 4% (for the twelve species studied). It is concluded that one can easily estimate the VDE of a given high-symmetry solvated electron system by employing the model put forth here if the α, μ and cation ionic radii are known. Alternatively, if VDEs are measured for an alkali halide cluster and the α and μ values are known, one can estimate the r parameter, which, in turn, determines the "size" of the cluster anion.

  10. Family Experiences With Feeding Tubes in Neurologic Impairment: A Systematic Review.

    PubMed

    Nelson, Katherine E; Lacombe-Duncan, Ashley; Cohen, Eyal; Nicholas, David B; Rosella, Laura C; Guttmann, Astrid; Mahant, Sanjay

    2015-07-01

    Gastrostomy tubes (G-tubes) are frequently used to provide enteral nutrition for children who have neurologic impairment. Understanding the impact of G-tubes from the family's perspective will inform decision-making and improve support from health care providers. This study explored the experiences of families after G-tube placement in children with neurologic impairment. We conducted a systematic review of English-language qualitative primary research studies describing family experiences after G-tube placement. Six electronic databases were searched from inception to June 2014. Two authors independently screened and identified relevant studies, evaluated quality of reporting by using the Consolidated Criteria for Reporting Qualitative Research tool, and extracted data. Overarching concepts were developed by using thematic analysis. From 2674 screened abstracts, 84 texts were reviewed, and 13 studies met the inclusion criteria. G-tubes affect the lives of children, parents, and the family unit in many ways, both positive and negative. Improvements and challenges were described for children's health and happiness, for parental caregiving and stress, and for logistics and bonding within the family. G-tube feeding also changed relationships within the family, between the family and the medical system, and between the family and the outside world. Furthermore, experiences varied, with different families framing similar concepts as positive and negative. G-tube placement has diverse effects on daily life for children with neurologic impairment and their families. Clinicians may use the themes identified in this study to guide conversations with families about their values, experiences, and expectations before and after G-tube placement. Copyright © 2015 by the American Academy of Pediatrics.

  11. The FhaB/FhaC two-partner secretion system is involved in adhesion of Acinetobacter baumannii AbH12O-A2 strain

    PubMed Central

    Pérez, A.; Merino, M.; Rumbo-Feal, S.; Álvarez-Fraga, L.; Vallejo, J. A.; Beceiro, A.; Ohneck, E. J.; Mateos, J.; Fernández-Puente, P.; Actis, L. A.; Poza, M.; Bou, G.

    2017-01-01

    ABSTRACT Acinetobacter baumannii is a hospital-acquired pathogen that shows an extraordinary capacity to stay in the hospital environment. Adherence of the bacteria to eukaryotic cells or to abiotic surfaces is the first step for establishing an infection. The A. baumannii strain AbH12O-A2 showed an exceptional ability to adhere to A549 epithelial cells. The AbFhaB/FhaC 2-partner secretion (TPS) system involved in adhesion was discovered after the screening of the recently determined A. baumannii AbH12O-A2 strain genome (CP009534.1). The AbFhaB is a large exoprotein which transport to the bacterial surface is mediated by the AbFhaC protein. In the present study, the role of this TPS system in the AbH12O-A2 adherence phenotype was investigated. The functional inactivation of this 2-partner secretion system was addressed by analyzing the outer membrane vesicles (OMV) proteomic profile from the wild-type strain and its derivative mutant AbH12O-A2ΔfhaC demonstrating that AbFhaB is no longer detected in the absence of AbFhaC. Scanning electron microscopy (SEM) and adhesion experiments demonstrated that inactivation of the AbFhaB/FhaC system significantly decreases bacterial attachment to A549 alveolar epithelial cells. Moreover, it has been demonstrated that this 2-partner secretion system is involved in fibronectin-mediated adherence of the A. baumannii AbH12O-A2 isolate. Finally, we report that the AbFhaB/FhaC system is involved in virulence when tested using invertebrate and vertebrate hosts. These data suggest the potential role that this AbFhaB/FhaC secretion system could play in the pathobiology of A. baumannii. PMID:27858524

  12. The FhaB/FhaC two-partner secretion system is involved in adhesion of Acinetobacter baumannii AbH12O-A2 strain.

    PubMed

    Pérez, A; Merino, M; Rumbo-Feal, S; Álvarez-Fraga, L; Vallejo, J A; Beceiro, A; Ohneck, E J; Mateos, J; Fernández-Puente, P; Actis, L A; Poza, M; Bou, G

    2017-08-18

    Acinetobacter baumannii is a hospital-acquired pathogen that shows an extraordinary capacity to stay in the hospital environment. Adherence of the bacteria to eukaryotic cells or to abiotic surfaces is the first step for establishing an infection. The A. baumannii strain AbH12O-A2 showed an exceptional ability to adhere to A549 epithelial cells. The AbFhaB/FhaC 2-partner secretion (TPS) system involved in adhesion was discovered after the screening of the recently determined A. baumannii AbH12O-A2 strain genome (CP009534.1). The AbFhaB is a large exoprotein which transport to the bacterial surface is mediated by the AbFhaC protein. In the present study, the role of this TPS system in the AbH12O-A2 adherence phenotype was investigated. The functional inactivation of this 2-partner secretion system was addressed by analyzing the outer membrane vesicles (OMV) proteomic profile from the wild-type strain and its derivative mutant AbH12O-A2ΔfhaC demonstrating that AbFhaB is no longer detected in the absence of AbFhaC. Scanning electron microscopy (SEM) and adhesion experiments demonstrated that inactivation of the AbFhaB/FhaC system significantly decreases bacterial attachment to A549 alveolar epithelial cells. Moreover, it has been demonstrated that this 2-partner secretion system is involved in fibronectin-mediated adherence of the A. baumannii AbH12O-A2 isolate. Finally, we report that the AbFhaB/FhaC system is involved in virulence when tested using invertebrate and vertebrate hosts. These data suggest the potential role that this AbFhaB/FhaC secretion system could play in the pathobiology of A. baumannii.

  13. Investigation on the Inertance Tubes of Pulse Tube Cryocooler Without Reservoir

    NASA Astrophysics Data System (ADS)

    Liu, Y. J.; Yang, L. W.; Liang, J. T.; Hong, G. T.

    2010-04-01

    Phase angle is of vital importance for high-efficiency pulse tube cryocoolers (PTCs). Inertance tube as the main phase shifter is useful for the PTCs to obtain appropriate phase angle. Experiments of inertance tube without reservoir under variable frequency, variable length and diameter of inertance tube and variable pressure amplitude are investigated respectively. In addition, the authors used DeltaEC, a computer program to predict the performance of low-amplitude thermoacoustic engines, to simulate the effects of inertance tube without reservoir. According to the comparison of experiments and theoretical simulations, DeltaEC method is feasible and effective to direct and improve the design of inertance tubes.

  14. Kaumana lava tube

    NASA Technical Reports Server (NTRS)

    Greeley, R.

    1974-01-01

    The entrance to Kaumana Lava Tube is in a picnic ground next to Highway 20 (Kaumana Drive) about 6.5 km southwest of Hilo. The area is passed on the way to the Kona Coast via the Saddle Road and is identified by a Hawaii Visitors Bureau sign. Although it is not the largest lava tube in the islands, Kaumana Lava Tube is an interesting geological formation, displaying many of the features typical of lava tube interiors. It is accessible, relatively easy to walk through, and is in an excellent state of preservation. The tube developed in a historic lava flow (1881, from Mauna Loa), and many aspects of lava tube activity are observed.

  15. FTA-ABS test

    MedlinePlus

    ... rule out a possible false-negative result. Normal Results A negative or nonreactive result means that you ... meaning of your specific test results. What Abnormal Results Mean A positive FTA-ABS is often a ...

  16. Noise analysis in numerical modeling of crossed fields microwave tubes

    NASA Astrophysics Data System (ADS)

    BłaŻejewicz, Mariusz; Woźniak, Martyna; Szkop, Emil; RóŻycki, Andrzej; Rychlewski, Michał; Baczewski, Dariusz; Laskowski, Dariusz

    2018-04-01

    One of the most important parameters that characterize microwave tubes with crossed fields, both amplifiers (CFA), and generating tubes like magnetrons is the noise level. This type of tubes are characterized by relatively high noise levels, which is the main factor limiting their current use in radar transmitters. The main source of noise in microwave tubes of this type is the dispersion of the energy of electrons that are in phase with the spatial wave of the electromagnetic field propagating in the delay line (in case of an amplitron) or in the resonant structure (in case of a magnetron).The results of the research presented in the article concern the technique of determination of Signal to Noise Ratio (SNR) based on the analysis of results obtained during the numerical simulations of the effect of electric charge on a high frequency electromagnetic field. Signal to noise ratio was determined by analysing in-phase and quadrature data recorded in the high frequency simulation. In order to assess the accuracy of the method under investigation, the results from the noise analysis obtained from numerical calculations were compared with the results obtained from real tube measurements performed by a spectrum analyser. On the basis of the research, it appears that performing analysis of noise generated in the interaction area may be useful for preliminary evaluation of the tube at the design stage.

  17. Chest tube stripping in pediatric oncology patients: an experimental study.

    PubMed

    Oakes, L L; Hinds, P; Rao, B; Bozeman, P; Taylor, B; Stokes, D; Fairclough, D

    1993-07-01

    Stripping of chest tubes to promote drainage of the thorax of postthoracotomy patients has been routine practice, based on tradition. Recent published findings indicate that significant negative pressures are generated in the tube during stripping that could cause pain, bleeding and possible damage to the patient's lung tissue. To determine whether pediatric oncology patients whose chest tubes were not stripped would differ in frequency of pain, fever or lung complications from patients who underwent routine tube stripping. Data were collected at multiple points during the first 72-hour postoperative period from 16 patients assigned to the stripped or unstripped groups. Pain was measured by the Faces Pain Scale and the Visual Analogue Scale; temperature, by electronic thermometer; and lung complications, by stethoscope and radiographs. Both groups, which were comparable for age, primary diagnosis and prior history of lung problems, received identical supportive nursing and medical care, with the physicians blind to group assignment. The two groups did not differ significantly in frequency of pain, incidence of fever, breath sounds or radiographic findings across measurement points. A strong correlation was found between the pain scores using the two instruments. Patients whose tubes were not stripped did not have an increased risk of infection or lung complications. Study findings indicated that stripping did not increase the frequency of pain. Stripping of chest tubes as a routine postoperative measure is questioned.

  18. Multiple tube premixing device

    DOEpatents

    Uhm, Jong Ho; Naidu, Balachandar; Ziminksy, Willy Steve; Kraemer, Gilbert Otto; Yilmaz, Ertan; Lacy, Benjamin; Stevenson, Christian; Felling, David

    2013-08-13

    The present application provides a premixer for a combustor. The premixer may include a fuel plenum with a number of fuel tubes and a burner tube with a number of air tubes. The fuel tubes extend about the air tubes.

  19. Multiple tube premixing device

    DOEpatents

    Uhm, Jong Ho; Varatharajan, Balachandar; Ziminsky, Willy Steve; Kraemer, Gilbert Otto; Yilmaz, Ertan; Lacy, Benjamin; Stevenson, Christian; Felling, David

    2012-12-11

    The present application provides a premixer for a combustor. The premixer may include a fuel plenum with a number of fuel tubes and a burner tube with a number of air tubes. The fuel tubes extend about the air tubes.

  20. Ab Initio Study of Electronic Excitation Effects on SrTiO 3

    DOE PAGES

    Zhao, Shijun; Zhang, Yanwen; Weber, William J.

    2017-11-14

    Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

  1. Ab Initio Study of Electronic Excitation Effects on SrTiO 3

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhao, Shijun; Zhang, Yanwen; Weber, William J.

    Interaction of energetic ions or lasers with solids often induces electronic excitations that may modify material properties significantly. In this study, effects of electronic excitations on strontium titanate SrTiO 3 (STO) are investigated based on first-principles calculations. The lattice structure, electronic properties, lattice vibrational frequencies, and dynamical stabilities are studied in detail. The results suggest that electronic excitation induces charge redistribution that is mainly observed in Ti–O bonds. The electronic band gap increases with increasing electronic excitation, as excitation mainly induces depopulation of Ti 3d states. Phonon analysis indicates that there is a large phonon band gap induced by electronicmore » excitation because of the changes in the vibrational properties of Ti and O atoms. In addition, a new peak appears in the phonon density of states with imaginary frequencies, an indication of lattice instability. Further dynamics simulations confirm that STO undergoes transition to an amorphous structure under strong electronic excitations. In conclusion, the optical properties of STO under electronic excitation are consistent with the evolution of atomic and electronic structures, which suggests a possibility to probe the properties of STO in nonequilibrium state using optical measurement.« less

  2. A 52-week safety study in cynomolgus macaques for genetically modified rice expressing Cry1Ab/1Ac protein.

    PubMed

    Mao, Jie; Sun, Xing; Cheng, Jian-Hua; Shi, Yong-Jie; Wang, Xin-Zheng; Qin, Jun-Jie; Sang, Zhi-Hong; He, Kun; Xia, Qing

    2016-09-01

    A 52-week feeding study in cynomolgus macaques was carried out to evaluate the safety of Bt rice Huahui 1 (HH1), a transgenic rice line expressing Cry1Ab/1Ac protein. Monkeys were fed a diet with 20% or 60% HH1 rice, 20% or 60% parental rice (Minghui 63, MH63), normal diet, normal diet spiked with purified recombinant Cry1Ab/1Ac fusion protein or bovine serum albumin (BSA) respectively. During the feeding trail, clinical observations were conducted daily, and multiple parameters, including body weight, body temperature, electrocardiogram, hematology, blood biochemistry, serum metabolome and gut microbiome were examined at regular intervals. Upon sacrifice, the organs were weighted, and the macroscopic, microscopic and electron microscopic examinations were performed. The results show no adverse or toxic effects of Bt rice HH1 or Cry1Ab/1Ac fusion protein on monkeys. Therefore, the present 52-week primate feeding study suggests that the transgenic rice containing Cry 1Ab/1Ac is equivalent to its parental rice line MH63. Copyright © 2016 Elsevier Ltd. All rights reserved.

  3. Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn; Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018; Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn

    The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localizationmore » of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.« less

  4. Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Ng, T. Y.; Yeak, S. H.; Liew, K. M.

    2008-02-01

    A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

  5. Instructional Approach to Molecular Electronic Structure Theory

    ERIC Educational Resources Information Center

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  6. The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

    NASA Astrophysics Data System (ADS)

    Choi, Chu Hwan

    2002-09-01

    Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets

  7. i-PI: A Python interface for ab initio path integral molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Ceriotti, Michele; More, Joshua; Manolopoulos, David E.

    2014-03-01

    Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of these developments requires a considerable programming effort, which has hindered their adoption. Here we describe i-PI, an interface written in Python that has been designed to minimise the effort required to bring state-of-the-art path integral techniques to an electronic structure program. While it is best suited to first principles calculations and path integral molecular dynamics, i-PI can also be used to perform classical molecular dynamics simulations, and can just as easily be interfaced with an empirical forcefield code. To give just one example of the many potential applications of the interface, we use it in conjunction with the CP2K electronic structure package to showcase the importance of nuclear quantum effects in high-pressure water. Catalogue identifier: AERN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AERN_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 138626 No. of bytes in distributed program, including test data, etc.: 3128618 Distribution format: tar.gz Programming language: Python. Computer: Multiple architectures. Operating system: Linux, Mac OSX, Windows. RAM: Less than 256 Mb Classification: 7.7. External routines: NumPy Nature of problem: Bringing the latest developments in the modelling of nuclear quantum effects with path integral molecular dynamics to ab initio electronic structure programs with minimal implementational effort. Solution method: State-of-the-art path integral molecular dynamics techniques are implemented in a Python interface. Any electronic structure code can be patched to receive the atomic

  8. Tubes of rhombohedral boron nitride

    NASA Astrophysics Data System (ADS)

    Bourgeois, L.; Bando, Y.; Sato, T.

    2000-08-01

    The structure of boron nitride bamboo-like tubular whiskers grown from boron nitride powder is investigated by high-resolution transmission electron microscopy. Despite the relatively small size of the tubes (20-200 nm in diameter), they all exhibit rhombohedral-like ordering in their layer stacking. The tubular sheets also tend to have their [10 bar 1 0] direction parallel to the fibre axis. Particles of iron alloys are commonly found encapsulated inside or at the end of the filaments. It is suggested that iron plays an active role in the growth of the fibres.

  9. Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study.

    PubMed

    Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

    2015-04-21

    Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

  10. Torsion Tests of Tubes

    NASA Technical Reports Server (NTRS)

    Stang, Ambrose H; Ramberg, Walter; Back, Goldie

    1937-01-01

    This report presents the results of tests of 63 chromium-molybdenum steel tubes and 102 17st aluminum-alloy tubes of various sizes and lengths made to study the dependence of the torsional strength on both the dimensions of the tube and the physical properties of the tube material. Three types of failure are found to be important for sizes of tubes frequently used in aircraft construction: (1) failure by plastic shear, in which the tube material reached its yield strength before the critical torque was reached; (2) failure by elastic two-lobe buckling, which depended only on the elastic properties of the tube material and the dimensions of the tube; and (3) failure by a combination of (1) and (2) that is, by buckling taking place after some yielding of the tube material.

  11. Undoing Gender through Legislation and Schooling: The Case of AB 537 and AB 394 in California, USA

    ERIC Educational Resources Information Center

    Knotts, Greg

    2009-01-01

    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…

  12. Ab initio study of structural, electronic, optical, and vibrational properties of Zn x S y ( x + y = 2 to 5) nanoclusters

    NASA Astrophysics Data System (ADS)

    Yadav, P. S.; Pandey, D. K.; Agrawal, S.; Agrawal, B. K.

    2010-03-01

    An ab initio study of the stability, structural, electronic. and optical properties has been performed for 46 zinc sulfide nanoclusters Zn x S y ( x + y = n = 2 to 5). Five out of them are seen to be unstable as their vibrational frequencies are found to be imaginary. A B3LYP-DFT/6-311G(3df) method is employed to optimize the geometries and a TDDFT method is used for the study of the optical properties. The binding energies (BE), HOMO-LUMO gaps and the bond lengths have been obtained for all the clusters. For the ZnS2, ZnS3, and ZnS4 nanoclusters, our stable structures are seen to be different from those obtained earlier by using the effective core potentials. We have also considered the zero point energy (ZPE) corrections ignored by the earlier workers. For a fixed value of n, we designate the most stable structure the one, which has maximum final binding energy per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), charges on the atoms, dipole moments, optical properties, vibrational frequencies, infrared intensities, relative infrared intensities, and Raman scattering activities have been investigated for the most stable structures. The nanoclusters containing large number of S atoms for each n is found to be most stable. The HOMO-LUMO gap decreases from n = 2-3 and then increases above n = 3. The IP and EA both fluctuate with the cluster size n. The optical absorption is quite weak in visible region but strong in the ultraviolet region in most of the nanoclusters except a few. The optical absorption spectrum or electron energy loss spectrum (EELS) is unique for every nanocluster and may be used to characterize a specific nanocluster. The growth of most stable nanoclusters may be possible in the experiments.

  13. Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Masrour, R.; Jabar, A.; Hlil, E. K.

    2018-05-01

    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 the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

  14. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

    NASA Astrophysics Data System (ADS)

    Zheng, Lixin; Chen, Mohan; Sun, Zhaoru; Ko, Hsin-Yu; Santra, Biswajit; Dhuvad, Pratikkumar; Wu, Xifan

    2018-04-01

    We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.

  15. Ab Initio Reactive Computer Aided Molecular Design

    DOE PAGES

    Martínez, Todd J.

    2017-03-21

    Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we arguemore » that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.« less

  16. Ab Initio Reactive Computer Aided Molecular Design

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Martínez, Todd J.

    Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we arguemore » that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.« less

  17. The role of retinoic acid in the morphogenesis of the neural tube.

    PubMed

    Wilson, L; Gale, E; Maden, M

    2003-10-01

    We have examined the role of the signalling molecule, retinoic acid, in the process of neurulation and the subsequent growth and differentiation of the central nervous system using quail embryos that have developed in the absence of retinoic acid. Such retinoic acid-free embryos undergo abnormal neural tube formation in terms of its shape and structure, but the embryos do not display spina bifida or exencephaly. The neural tubes have a wider floor plate, a thicker roof plate and a different dorsoventral shape. Phalloidin staining and electron microscopy revealed alterations in the actin filaments and the junctional complexes of the cell layer lining the lumen. Initially the neural tubes proliferated at the same rate as normal, but later the proliferation rate declined drastically and neuronal differentiation was highly deficient. There were very few motoneurons extending neurites into the periphery, and within the neural tube axon trajectories were chaotic. These results reveal several functions for retinoic acid in the morphogenesis and growth of the neural tube, many of which can be explained by defective notochord signalling, but they do not suggest that this molecule plays a role in neural tube closure.

  18. Measurements of the canonical helicity evolution of a gyrating kinked plasma column

    NASA Astrophysics Data System (ADS)

    von der Linden, Jens; Sears, Jason; Intrator, Thomas; You, Setthivoine

    2017-10-01

    Conversions between kinetic and magnetic energy occur over a wide range of plasma scales as exhibited in astrophysical and solar dynamos, and reconnection in the solar corona and laboratory experiments. Canonical flux tubes present the distinct advantage of reconciling all plasma regimes - e.g. kinetic, two-fluid, and MHD - with the topological concept of helicity: twists, writhes, and linkages. This poster presents the first visualization and analysis of the 3D dynamics of canonical flux tubes and their relative helicity evolution from experimental measurements. Ion and electron canonical flux tubes are visualized from Mach, triple, and Ḃ probe measurements at over 10,000 spatial locations of a gyrating kinked plasma column. The flux tubes co-gyrate with the peak density and electron temperature in and out of a measurement volume. The electron and ion canonical flux tubes twist with opposite handedness and the ion flux tube writhes around the electron flux tube. The relative cross helicity between the magnetic and ion flow vorticity flux tubes dominates the relative ion canonical helicity and is anticorrelated with the relative magnetic helicity. The 3D nature of the kink and a reverse eddy current affect the helicity evolution. This work is supported by DOE Grant DE-SC0010340 and the DOE Office of Science Graduate Student Research Program and prepared in part by LLNL under Contract DE-AC52-07NA27344. LLNL-ABS-734669.

  19. Electronic noise in CT detectors: Impact on image noise and artifacts.

    PubMed

    Duan, Xinhui; Wang, Jia; Leng, Shuai; Schmidt, Bernhard; Allmendinger, Thomas; Grant, Katharine; Flohr, Thomas; McCollough, Cynthia H

    2013-10-01

    The objective of our study was to evaluate in phantoms the differences in CT image noise and artifact level between two types of commercial CT detectors: one with distributed electronics (conventional) and one with integrated electronics intended to decrease system electronic noise. Cylindric water phantoms of 20, 30, and 40 cm in diameter were scanned using two CT scanners, one equipped with integrated detector electronics and one with distributed detector electronics. All other scanning parameters were identical. Scans were acquired at four tube potentials and 10 tube currents. Semianthropomorphic phantoms were scanned to mimic the shoulder and abdominal regions. Images of two patients were also selected to show the clinical values of the integrated detector. Reduction of image noise with the integrated detector depended on phantom size, tube potential, and tube current. Scans that had low detected signal had the greatest reductions in noise, up to 40% for a 30-cm phantom scanned using 80 kV. This noise reduction translated into up to 50% in dose reduction to achieve equivalent image noise. Streak artifacts through regions of high attenuation were reduced by up to 45% on scans obtained using the integrated detector. Patient images also showed superior image quality for the integrated detector. For the same applied radiation level, the use of integrated electronics in a CT detector showed a substantially reduced level of electronic noise, resulting in reductions in image noise and artifacts, compared with detectors having distributed electronics.

  20. Big Bang Day: 5 Particles - 1. The Electron

    ScienceCinema

    None

    2017-12-09

    Simon Singh looks at the stories behind the discovery of 5 of the universe's most significant subatomic particles: the Electron, the Quark, the Anti-particle, the Neutrino and the "next particle". 1. The Electron Just over a century ago, British physicist J.J. Thompson experimenting with electric currents and charged particles inside empty glass tubes, showed that atoms are divisible into indivisible elementary particles. But how could atoms be built up of these so called "corpuscles"? An exciting 30 year race ensued, to grasp the planetary model of the atom with its orbiting electrons, and the view inside the atom was born. Whilst the number of electrons around the nucleus of an atom determines their the chemistry of all elements, the power of electrons themselves have been harnessed for everyday use: electron beams for welding,cathode ray tubes and radiation therapy.

  1. Ab initio model potential calculations on the electronic spectrum of Ni2 + -doped MgO including correlation, spin-orbit and embedding effects

    NASA Astrophysics Data System (ADS)

    Llusar, Rosa; Casarrubios, Marcos; Barandiarán, Zoila; Seijo, Luis

    1996-10-01

    An ab initio theoretical study of the optical absorption spectrum of Ni2+-doped MgO has been conducted by means of calculations in a MgO-embedded (NiO6)10-cluster. The calculations include long- and short-range embedding effects of electrostatic and quantum nature brought about by the MgO crystalline lattice, as well as electron correlation and spin-orbit effects within the (NiO6)10- cluster. The spin-orbit calculations have been performed using the spin-orbit-CI WB-AIMP method [Chem. Phys. Lett. 147, 597 (1988); J. Chem. Phys. 102, 8078 (1995)] which has been recently proposed and is applied here for the first time to the field of impurities in crystals. The WB-AIMP method is extended in order to handle correlation effects which, being necessary to produce accurate energy differences between spin-free states, are not needed for the proper calculation of spin-orbit couplings. The extension of the WB-AIMP method, which is also aimed at keeping the size of the spin-orbit-CI within reasonable limits, is based on the use of spin-free-state shifting operators. It is shown that the unreasonable spin-orbit splittings obtained for MgO:Ni2+ in spin-orbit-CI calculations correlating only 8 electrons become correct when the proposed extension is applied, so that the same CI space is used but energy corrections due to correlating up to 26 electrons are included. The results of the ligand field spectrum of MgO:Ni2+ show good overall agreement with the experimental measurements and a reassignment of the observed Eg(b3T1g) excited state is proposed and discussed.

  2. Carbon nanotube vacuum gauges utilizing long, dissipative tubes

    NASA Astrophysics Data System (ADS)

    Kaul, Anupama B.; Manohara, Harish M.

    2008-04-01

    A carbon nanotube-based thermal conductivity vacuum gauge is described which utilizes 5-10 μm long diffusively contacted SWNTs for vacuum sensing. By etching the thermal SiO II beneath the tubes and minimizing heat conduction through the substrate, pressure sensitivity was extended toward higher vacuums. The pressure response of unannealed and annealed devices was compared to that of released devices. The released devices showed sensitivity to pressure as low as 1 x 10 -6 Torr. The sensitivity increased more dramatically with power for the released device compared to that of the unreleased device. Low temperature electronic transport measurements of the tubes were suggestive of a thermally activated hopping mechanism where the activation energy for hopping was calculated to be ~ 39 meV.

  3. Carbon dioxide laser microsurgery of the uterine tube.

    PubMed

    Baggish, M S; Chong, A P

    1981-07-01

    The carbon dioxide (CO2) laser was used to perform microsurgical excision of obstructed tubal segments in rabbit and human subjects. Approximation of the freshly severed tubes by means of laser "welding" was evaluated in both groups investigated. More important, the laser beam cuts accurately and atraumatically while sealing small vascular channels. Scanning electron microscopic studies of the human fallopian tube following laser surgery were done to determine the extent of tissue injury. At a distance of 1 mm distal to the vaporization and necrotic impact zone, normal tubal anatomy was observed. Follow-up data are presented for 7 women who underwent laser beam tuboplasty between 1979 and 1980. The principle advantages of the CO2 laser are its precise control, minimal tissue injury, and hemostatic properties.

  4. Evolving trends in mAb production processes

    PubMed Central

    Wolfe, Leslie S.; Mostafa, Sigma S.; Norman, Carnley

    2017-01-01

    Abstract Monoclonal antibodies (mAbs) have established themselves as the leading biopharmaceutical therapeutic modality. The establishment of robust manufacturing platforms are key for antibody drug discovery efforts to seamlessly translate into clinical and commercial successes. Several drivers are influencing the design of mAb manufacturing processes. The advent of biosimilars is driving a desire to achieve lower cost of goods and globalize biologics manufacturing. High titers are now routinely achieved for mAbs in mammalian cell culture. These drivers have resulted in significant evolution in process platform approaches. Additionally, several new trends in bioprocessing have arisen in keeping with these needs. These include the consideration of alternative expression systems, continuous biomanufacturing and non‐chromatographic separation formats. This paper discusses these drivers in the context of the kinds of changes they are driving in mAb production processes. PMID:29313024

  5. Ab initio calculations of the absorption spectrum of chalcone

    NASA Astrophysics Data System (ADS)

    Oumi, Manabu; Maurice, David; Head-Gordon, Martin

    1999-03-01

    The excitation energies and excited states of trans-chalcone ( trans-( s-cis)-1,3-diphenylpropenone), and several related molecules ( trans-( s-cis)-3-phenylpropenal, s-cis-1-phenylpropenone, propenal, trans-( s-cis)-1-(4-hydroxyphenyl)-3-phenylpropenone, trans-( s-cis)3-(4-hydroxyphenyl)-1-phenylpropenone) have been calculated using single reference ab initio molecular orbital methods, and characterized by attachment-detachment density analysis. The results suggest assignments for the lowest three electronic transitions observed experimentally for trans-( s-cis)-chalcone in solution. The extent of localization of the electronic transitions is established by calculations on the excited states of trans-( s-cis)-3-phenylpropenal, s-cis-1-phenylpropenone and propenal, as well as analysis of the chalcone calculations. Contrary to some previous work, none of these excitations are strongly delocalized over the entire molecule. Calculated substituent shifts for the hydroxy chalcones are in qualitative agreement with experimental data, and support the localized interpretation of the main π→ π* transition.

  6. Ab initio correlated calculations of rare-gas dimer quadrupoles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Donchev, Alexander G.

    2007-10-15

    This paper reports ab initio calculations of rare gas (RG=Kr, Ar, Ne, and He) dimer quadrupoles at the second order of Moeller-Plesset perturbation theory (MP2). The study reveals the crucial role of the dispersion contribution to the RG{sub 2} quadrupole in the neighborhood of the equilibrium dimer separation. The magnitude of the dispersion quadrupole is found to be much larger than that predicted by the approximate model of Hunt. As a result, the total MP2 quadrupole moment is significantly smaller than was assumed in virtually all previous related studies. An analytical model for the distance dependence of the RG{sub 2}more » quadrupole is proposed. The model is based on the effective-electron approach of Jansen, but replaces the original Gaussian approximation to the electron density in an RG atom by an exponential one. The role of the nonadditive contribution in RG{sub 3} quadrupoles is discussed.« less

  7. Heat exchanger tube mounts

    DOEpatents

    Wolowodiuk, W.; Anelli, J.; Dawson, B.E.

    1974-01-01

    A heat exchanger in which tubes are secured to a tube sheet by internal bore welding is described. The tubes may be moved into place in preparation for welding with comparatively little trouble. A number of segmented tube support plates are provided which allow a considerable portion of each of the tubes to be moved laterally after the end thereof has been positioned in preparation for internal bore welding to the tube sheet. (auth)

  8. Thermal analysis of electron gun for travelling wave tubes

    NASA Astrophysics Data System (ADS)

    Bhat, K. S.; Sreedevi, K.; Ravi, M.

    2006-11-01

    Thermal analysis of a pierce type electron gun using the FEM software ANSYS and its experimental validation are presented in this paper. Thermal analysis of the electron gun structure has been carried out to find out the effect of heater power on steady state temperature and warm-up time. The thermal drain of the supporting structure has also been analyzed for different materials. These results were experimentally verified in an electron gun. The experimental results closely match the ANSYS results.

  9. Multi-tube arrangement for combustor and method of making the multi-tube arrangement

    DOEpatents

    Ziminsky, Willy Steve [Simpsonville, SC

    2012-07-31

    A fuel injector tube includes a one piece, unitary, polygonal tube having an inlet end and an outlet end. The fuel injector tube further includes a fuel passage extending from the inlet end to the outlet end along a longitudinal axis of the polygonal tube, a plurality of air passages extending from the inlet end to the outlet end and surrounding the fuel passage, and a plurality of fuel holes. Each fuel hole connects an air passage with the fuel passage. The inlet end of the polygonal tube is formed into a fuel tube. A fuel injector includes a plurality of fuel injector tubes and a plate. The plurality of fuel tubes are connected to the plate adjacent the inlet ends of the plurality of fuel injector tubes.

  10. Reversible Calcium-Regulated Stopcocks in Legume Sieve TubesW⃞

    PubMed Central

    Knoblauch, Michael; Peters, Winfried S.; Ehlers, Katrin; van Bel, Aart J. E.

    2001-01-01

    Sieve tubes of legumes (Fabaceae) contain characteristic P-protein crystalloids with controversial function. We studied their behavior by conventional light, electron, and confocal laser scanning microscopy. In situ, crystalloids are able to undergo rapid (<1 sec) and reversible conversions from the condensed resting state into a dispersed state, in which they occlude the sieve tubes. Crystalloid dispersal is triggered by plasma membrane leakage induced by mechanical injury or permeabilizing substances. Similarly, abrupt turgor changes imposed by osmotic shock cause crystalloid dispersal. Because chelators generally prevent the response, divalent cations appear to be the decisive factor in crystalloid expansion. Cycling between dispersal and condensation can be induced in opened cells by repetitive exchange of bathing media containing either Ca2+ or chelators. Sr2+ and Ba2+, but not Mg2+, are equally active. In conclusion, the fabacean P-protein crystalloids represent a novel class of mechanically active proteinaceous structures, which provide an efficient mechanism with which to control sieve tube conductivity. PMID:11340193

  11. Ab Initio-Based Predictions of Hydrocarbon Combustion Chemistry

    DTIC Science & Technology

    2015-07-15

    There are two prime objectives of the research. One is to develop and apply efficient methods for using ab initio potential energy surfaces (PESs...31-Mar-2015 Approved for Public Release; Distribution Unlimited Final Report: Ab Initio -Based Predictions of Hydrocarbon Combustion Chemistry The...Office P.O. Box 12211 Research Triangle Park, NC 27709-2211 hydrocarbon combustion, ab initio quantum chemistry, potential energy surfaces, chemical

  12. 49 CFR 230.61 - Arch tubes, water bar tubes, circulators and thermic siphons.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 49 Transportation 4 2010-10-01 2010-10-01 false Arch tubes, water bar tubes, circulators and... MAINTENANCE STANDARDS Boilers and Appurtenances Washing Boilers § 230.61 Arch tubes, water bar tubes... water bar tubes shall thoroughly be cleaned mechanically, washed, and inspected. Circulators and thermic...

  13. Carbene-aerogen bonds: an ab initio study

    NASA Astrophysics Data System (ADS)

    Esrafili, Mehdi D.; Sabouri, Ayda

    2017-04-01

    Through the use of ab initio calculations, the possibility of formation of σ-hole interaction between ZO3 (Z = Ar, Kr and Xe) and carbene species is investigated. Since singlet carbenes show a negative electrostatic potential on their divalent carbon atom, they can favourably interact with the positive electrostatic potential generated by the σ-hole of Z atom of ZO3. The characteristic of this interaction, termed as 'carbene-aerogen' bond, is analysed in terms of geometric, interaction energies and electronic features. The energy decomposition analysis indicates that for all complexes analysed here, the electrostatic energy is more negative than the polarisation or dispersion energy term. According to the electron density analysis, some partial covalent character can be ascribed to XeṡṡṡC interactions. In addition, the carbene-aerogen bond exhibits cooperative effects with the HṡṡṡO hydrogen-bonding interaction in ternary complexes where both interactions coexist. For a given carbene, the amount of these cooperative effects increases with the size of the Z atom. The results obtained in this work may be helpful for the extension and future application of σ-hole intermolecular interactions as well as coordination chemistry.

  14. Investigations of the Failure in Boilers Economizer Tubes Used in Power Plants

    NASA Astrophysics Data System (ADS)

    Moakhar, Roozbeh Siavash; Mehdipour, Mehrad; Ghorbani, Mohammad; Mohebali, Milad; Koohbor, Behrad

    2013-09-01

    In this study, failure of a high pressure economizer tube of a boiler used in gas-Mazut combined cycle power plants was studied. Failure analysis of the tube was accomplished by taking into account visual inspection, thickness measurement, and hardness testing as well as microstructural observations using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and x-ray diffraction (XRD). Optical microscopy images indicate that there is no phase transformation during service, and ferrite-pearlite remained. The results of XRD also revealed Iron sulfate (FeSO4) and Iron hydroxide sulfate (FeOH(SO4)) phases formed on the steel surface. A considerable amount of Sulfur was also detected on the outer surface of the tube by EDS analysis. Dew-point corrosion was found to be the principal reason for the failure of the examined tube while it has been left out-of-service.

  15. Structural, elastic and electronic properties of typical NdMgT4 (T = Co, Ni, Cu) alloys from ab initio calculation

    NASA Astrophysics Data System (ADS)

    Wang, Na; Zhang, Wei-bing; Tang, Bi-yu; Gao, Hai-Tao; He, En-jie; Wang, Lei

    2018-07-01

    The crystal structure, elastic and magnetic properties of important ternary Mg-based alloys NdMgT4 (T = Co, Ni, Cu) have been studied using reliable ab initio calculations. Both cohesive energy and charge density difference suggest that three alloys have good structural stability with the order: NdMgCo4 > NdMgNi4 > NdMgCu4. It shows that NdMgCo4 alloy has magnetic moments with the Co atoms being the main contribution, which is also in agreement with the calculated electronic structures. We find that NdMgT4 (T = Co, Ni, Cu) alloys are all ductile materials with bulk-to-shear modulus (B/G) values higher than 1.75. The trends of calculated values for the shear moduli Cs and C44 are consistent with that of shear modulus G and young's modulus E, proving that NdMgT4 (T = Co, Ni, Cu) alloys exhibit good plasticity with the trend: NdMgNi4 > NdMgCu4 > NdMgCo4. These calculated results give the basis guidance for the design of rare earth-magnesium-transition metal (R-Mg-T) alloys with improved mechanical properties.

  16. Collective Acceleration with Rotating Relativistic Electron Beams.

    DTIC Science & Technology

    1980-04-11

    experiments[ where rela- tivistic electron beams were injected into neutral gas filled drift tubes . This paper presents results of recent experiments in...was applied in the drift tube . Rander7 has measured the beamfront velocity, ion yield and ion momentum distribution for non- rotating beams in hydrogen...fields (axial and azimuthal) and currents induced in the drift tube wall.8 Diode voltage and current are V - 900 kV, I - 80 kA for r" - 100 ns, with

  17. An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows.

    PubMed

    Mankodi, T K; Bhandarkar, U V; Puranik, B P

    2017-08-28

    A new ab initio based chemical model for a Direct Simulation Monte Carlo (DSMC) study suitable for simulating rarefied flows with a high degree of non-equilibrium is presented. To this end, Collision Induced Dissociation (CID) cross sections for N 2 +N 2 →N 2 +2N are calculated and published using a global complete active space self-consistent field-complete active space second order perturbation theory N 4 potential energy surface and quasi-classical trajectory algorithm for high energy collisions (up to 30 eV). CID cross sections are calculated for only a selected set of ro-vibrational combinations of the two nitrogen molecules, and a fitting scheme based on spectroscopic weights is presented to interpolate the CID cross section for all possible ro-vibrational combinations. The new chemical model is validated by calculating equilibrium reaction rate coefficients that can be compared well with existing shock tube and computational results. High-enthalpy hypersonic nitrogen flows around a cylinder in the transition flow regime are simulated using DSMC to compare the predictions of the current ab initio based chemical model with the prevailing phenomenological model (the total collision energy model). The differences in the predictions are discussed.

  18. Examination of Surveyor 3 parts with the scanning electron microscope and electron microprobe

    NASA Technical Reports Server (NTRS)

    Chodos, A. A.; Devaney, J. R.; Evens, K. C.

    1972-01-01

    Two screws and two washers, several small chips of tubing, and a fiber removed from a third screw were examined with the scanning electron microscope and the electron microprobe. The purpose of the examination was to determine the nature of the material on the surface of these samples and to search for the presence of meteoritic material.

  19. Crossover of cation partitioning in olivines: a combination of ab initio and Monte Carlo study

    NASA Astrophysics Data System (ADS)

    Chatterjee, Swastika; Bhattacharyya, Sirshendu; Sengupta, Surajit; Saha-Dasgupta, Tanusri

    2011-04-01

    We report studies based on a combination of ab initio electronic structure and Monte Carlo (MC) technique on the problem of cation partitioning among inequivalent octahedral sites, M1 and M2 in mixed olivines containing Mg2+ and Fe2+ ions. Our MC scheme uses interactions derived out of ab initio, density functional calculations carried out on measured crystal structure data. Our results show that there is no reversal of the preference of Fe for M1 over M2 as a function of temperature. Our findings do not agree with the experimental findings of Redfern et al. (Phys Chem Miner 27:630-637, 2000), but are in agreement with those of Heinemann et al. (Eur J Mineral 18:673-689, 2006) and Morozov et al. (Eur J Mineral 17:495-500, 2005).

  20. Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Castillo, Matias Soto

    Using carbon nanotubes for electrical conduction applications at the macroscale has been shown to be a difficult task for some time now, mainly, due to defects and impurities present, and lack of uniform electronic properties in synthesized carbon nanotube bundles. Some researchers have suggested that growing only metallic armchair nanotubes and arranging them with an ideal contact length could lead to the ultimate electrical conductivity; however, such recipe presents too high of a cost to pay. A different route is to learn to manage the defects, impurities, and the electronic properties of carbon nanotubes present in bundles grown by current state-of-the-art reactors, so that the electrical conduction of a bundle or even wire may be enhanced. In our work, we have used first-principles density functional theory calculations to study the effect of interwall interaction, defects and doping on the electronic structure of metallic, semi-metal and semiconducting single- and double-walled carbon nanotubes in order to gain a clear picture of their properties. The electronic band gap for a range of zigzag single-walled carbon nanotubes with chiral indices (5,0) - (30,0) was obtained. Their properties were used as a stepping stone in the study of the interwall interaction in double-walled carbon nanotubes, from which it was found that the electronic band gap depends on the type of inner and outer tubes, average diameter, and interwall distance. The effect of vacancy defects was also studied for a range of single-walled carbon nanotubes. It was found that the electronic band gap is reduced for the entire range of zigzag carbon nanotubes, even at vacancy defects concentrations of less than 1%. Finally, interaction potentials obtained via first-principles calculations were generalized by developing mathematical models for the purpose of running simulations at a larger length scale using molecular dynamics of the adsorption doping of diatomic iodine. An ideal adsorption site