WorldWideScience

Sample records for surface constituents calculations

  1. Surface modification influencing adsorption of red wine constituents: The role of functional groups

    Science.gov (United States)

    Mierczynska-Vasilev, Agnieszka; Smith, Paul A.

    2016-11-01

    The adsorption of wine constituents at solid surfaces is important in applications such as filtration and membrane fouling, binding to tanks and fittings and interactions with processing aids such as bentonite. The interaction of wine constituents with surfaces is mediated through adsorbed wine components, where the type of constituents, amount, orientation, and conformation are of consequence for the surface response. This study examines the effect of surface chemical functionalities on the adsorption of red wine constituents. Plasma-polymerized films rich in amine, carboxyl, hydroxyl, formyl and methyl functional groups were generated on solid substrates whereas, glycidyltrimethylammonium chloride was covalently attached to allylamine plasma-polymer modified surface and poly(sodium styrenesulfonate) was electrostatically adsorbed to an amine plasma-polymerized surface. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy. The ability of different substrates to adsorb red wine constituents was evaluated by quartz crystal microbalance and atomic force microscopy. The results showed that substrates modified with -SO3H and -COOH groups can adsorb more of the wine nitrogen-containing compounds whereas -NH2 and -NR3 groups encourage carbon-containing compounds adsorption. Red wine constituents after filtration were adsorbed in higher extend on -NR3 and -CHO surfaces. The -OH modified surfaces had the lowest ability to absorb wine components.

  2. Surface modification influencing adsorption of red wine constituents: The role of functional groups

    Energy Technology Data Exchange (ETDEWEB)

    Mierczynska-Vasilev, Agnieszka, E-mail: agnieszka.mierczynska-vasilev@awri.com.au; Smith, Paul A., E-mail: paul.smith@awri.com.au

    2016-11-15

    Highlights: • Chemical surface composition affects behaviour of wine adsorption. • SO{sub 3}H and COOH groups adsorb more of the wine nitrogen-containing compounds. • NH{sub 2} and NR{sub 3} groups encourage carbon-containing compounds adsorption. • Red wine constituents after filtration adsorbed more on NR{sub 3} and CHO surfaces. - Abstract: The adsorption of wine constituents at solid surfaces is important in applications such as filtration and membrane fouling, binding to tanks and fittings and interactions with processing aids such as bentonite. The interaction of wine constituents with surfaces is mediated through adsorbed wine components, where the type of constituents, amount, orientation, and conformation are of consequence for the surface response. This study examines the effect of surface chemical functionalities on the adsorption of red wine constituents. Plasma-polymerized films rich in amine, carboxyl, hydroxyl, formyl and methyl functional groups were generated on solid substrates whereas, glycidyltrimethylammonium chloride was covalently attached to allylamine plasma-polymer modified surface and poly(sodium styrenesulfonate) was electrostatically adsorbed to an amine plasma-polymerized surface. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy. The ability of different substrates to adsorb red wine constituents was evaluated by quartz crystal microbalance and atomic force microscopy. The results showed that substrates modified with −SO{sub 3}H and –COOH groups can adsorb more of the wine nitrogen-containing compounds whereas −NH{sub 2} and −NR{sub 3} groups encourage carbon-containing compounds adsorption. Red wine constituents after filtration were adsorbed in higher extend on −NR{sub 3} and –CHO surfaces. The –OH modified surfaces had the lowest ability to absorb wine components.

  3. Surface modification influencing adsorption of red wine constituents: The role of functional groups

    International Nuclear Information System (INIS)

    Mierczynska-Vasilev, Agnieszka; Smith, Paul A.

    2016-01-01

    Highlights: • Chemical surface composition affects behaviour of wine adsorption. • SO_3H and COOH groups adsorb more of the wine nitrogen-containing compounds. • NH_2 and NR_3 groups encourage carbon-containing compounds adsorption. • Red wine constituents after filtration adsorbed more on NR_3 and CHO surfaces. - Abstract: The adsorption of wine constituents at solid surfaces is important in applications such as filtration and membrane fouling, binding to tanks and fittings and interactions with processing aids such as bentonite. The interaction of wine constituents with surfaces is mediated through adsorbed wine components, where the type of constituents, amount, orientation, and conformation are of consequence for the surface response. This study examines the effect of surface chemical functionalities on the adsorption of red wine constituents. Plasma-polymerized films rich in amine, carboxyl, hydroxyl, formyl and methyl functional groups were generated on solid substrates whereas, glycidyltrimethylammonium chloride was covalently attached to allylamine plasma-polymer modified surface and poly(sodium styrenesulfonate) was electrostatically adsorbed to an amine plasma-polymerized surface. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy. The ability of different substrates to adsorb red wine constituents was evaluated by quartz crystal microbalance and atomic force microscopy. The results showed that substrates modified with −SO_3H and –COOH groups can adsorb more of the wine nitrogen-containing compounds whereas −NH_2 and −NR_3 groups encourage carbon-containing compounds adsorption. Red wine constituents after filtration were adsorbed in higher extend on −NR_3 and –CHO surfaces. The –OH modified surfaces had the lowest ability to absorb wine components.

  4. Program for the surface muon spectra calculation

    International Nuclear Information System (INIS)

    Arkatov, Yu.M.; Voloshchuk, V.I.; Zolenko, V.A.; Prokhorets, I.M.; Soldatov, S.A.

    1987-01-01

    Program for the ''surface'' muon spectrum calculation is described. The algorithm is based on simulation of coordinates of π-meson birth point and direction of its escape from meson-forming target (MFT) according to angular distribution with the use of Monte Carlo method. Ionization losses of π-(μ)-mesons in the target are taken into account in the program. Calculation of ''surface'' muon spectrum is performed in the range of electron energies from 150 MeV up to 1000 MeV. Spectra of π-mesons are calculated with account of ionization losses in the target and without it. Distributions over lengths of π-meson paths in MFT and contribution of separate sections of the target to pion flux at the outlet of meson channel are calculated as well. Meson-forming target for calculation can be made of any material. The program provides for the use of the MFT itself in the form of photon converter or photon converter is located in front of the target. The program is composed of 13 subprograms; 2 of them represent generators of pseudorandom numbers, distributed uniformly in the range from 0 up to 1, and numbers with Gauss distribution. Example of calculation for copper target of 3 cm length, electron beam current-1 μA, energy-300 MeV is presented

  5. An evaluation of calculation procedures affecting the constituent factors of equivalent circulating density for drilling hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, William J

    1997-12-31

    This Dr. ing. thesis covers a study of drilling hydraulics offshore. The purpose of drilling hydraulics is to provide information about downhole pressure, suitable surface pump rates, the quality of hole cleaning and optimum tripping speeds during drilling operations. Main fields covered are drilling hydraulics, fluid characterisation, pressure losses, and equivalent circulating density. 197 refs., 23 figs., 22 tabs.

  6. An evaluation of calculation procedures affecting the constituent factors of equivalent circulating density for drilling hydraulics

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, William J.

    1996-12-31

    This Dr. ing. thesis covers a study of drilling hydraulics offshore. The purpose of drilling hydraulics is to provide information about downhole pressure, suitable surface pump rates, the quality of hole cleaning and optimum tripping speeds during drilling operations. Main fields covered are drilling hydraulics, fluid characterisation, pressure losses, and equivalent circulating density. 197 refs., 23 figs., 22 tabs.

  7. Collective probabilities algorithm for surface hopping calculations

    International Nuclear Information System (INIS)

    Bastida, Adolfo; Cruz, Carlos; Zuniga, Jose; Requena, Alberto

    2003-01-01

    General equations that transition probabilities of the hopping algorithms in surface hopping calculations must obey to assure the equality between the average quantum and classical populations are derived. These equations are solved for two particular cases. In the first it is assumed that probabilities are the same for all trajectories and that the number of hops is kept to a minimum. These assumptions specify the collective probabilities (CP) algorithm, for which the transition probabilities depend on the average populations for all trajectories. In the second case, the probabilities for each trajectory are supposed to be completely independent of the results from the other trajectories. There is, then, a unique solution of the general equations assuring that the transition probabilities are equal to the quantum population of the target state, which is referred to as the independent probabilities (IP) algorithm. The fewest switches (FS) algorithm developed by Tully is accordingly understood as an approximate hopping algorithm which takes elements from the accurate CP and IP solutions. A numerical test of all these hopping algorithms is carried out for a one-dimensional two-state problem with two avoiding crossings which shows the accuracy and computational efficiency of the collective probabilities algorithm proposed, the limitations of the FS algorithm and the similarity between the results offered by the IP algorithm and those obtained with the Ehrenfest method

  8. Pseudopotentials for calculating the bulk and surface properties of solids

    International Nuclear Information System (INIS)

    Cohen, M.L.

    1983-01-01

    A survey is presented describing research in condensed matter physics using pseudopotentials to calculate electronic, structural, and vibrational properties of solids. Semiconductors are emphasized, and both bulk and surface calculations are discussed. (author) [pt

  9. Calculation of nuclear electromagnetic pulse propagation along the earth's surface

    International Nuclear Information System (INIS)

    Liang Rui; Zheng Yi; Song Lijun; Zhang Xueqin; Lip Peng

    2010-01-01

    It calculates the LF/VLF wave of NEMP propagation along the earth's surface. The earth-wave and the sky-wave are taken into account in the calculation. With the distance increase, the earth wave attenuates fast than the sky wave, and the time difference between the earth wave and the sky wave is reduced. (authors)

  10. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  11. 3D electric field calculation with surface charge method

    International Nuclear Information System (INIS)

    Yamada, S.

    1992-01-01

    This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)

  12. Model calculation for energy loss in ion-surface collisions

    International Nuclear Information System (INIS)

    Miraglia, J.E.; Gravielle, M.S.

    2003-01-01

    The so-called local plasma approximation is generalized to deal with projectiles colliding with surfaces of amorphous solids and with a specific crystalline structure (plannar channeling). Energy loss of protons grazingly colliding with aluminum, SnTe alloy, and LiF surfaces is investigated. The calculations agree quite well with previous theoretical results and explain the experimental findings of energy loss for aluminum and SnTe alloy, but they fall short to explain the data for LiF surfaces

  13. Inorganic constituents in surface runoff from urbanised areas in winter: the case study of the city of Brest, Belarus

    Directory of Open Access Journals (Sweden)

    Ina Bulskaya

    2014-03-01

    Full Text Available The aim of this paper was to study the inorganic constituents of snow and snowmelt surface runoff in a case study of the city of Brest and to indicate components that could pose a threat to the environment. Samples of snow and snowmelt runoff were analysed for the following parameters: total suspended solids, pH, the contents of nitrate, phosphate and ammonium ions, and of heavy metals. The concentrations of most of these pollutants were higher in the snowmelt runoff than in snow. The concentrations of pollutants in the snowmelt surface runoff exceeded the levels established by national regulations (maximum permissible concentrations.

  14. Concentrations of polycyclic aromatic hydrocarbons and inorganic constituents in ambient surface soils, Chicago, Illinois: 2001-2002

    Science.gov (United States)

    Kay, R.T.; Arnold, T.L.; Cannon, W.F.; Graham, D.

    2008-01-01

    Samples of ambient surface soils were collected from 56 locations in Chicago, Illinois, using stratified random sampling techniques and analyzed for polycyclic aromatic hydrocarbon (PAH) compounds and inorganic constituents. PAHs appear to be derived primarily from combustion of fossil fuels and may be affected by proximity to industrial operations, but do not appear to be substantially affected by the organic carbon content of the soil, proximity to nonindustrial land uses, or proximity to a roadway. Atmospheric settling of particulate matter appears to be an important mechanism for the placement of PAH compounds into soils. Concentrations of most inorganic constituents are affected primarily by soil-forming processes. Concentrations of lead, arsenic, mercury, calcium, magnesium, phosphorus, copper, molybdenum, zinc, and selenium are elevated in ambient surface soils in Chicago in comparison to the surrounding area, indicating anthropogenic sources for these elements in Chicago soils. Concentrations of calcium and magnesium in Chicago soils appear to reflect the influence of the carbonate bedrock parent material on the chemical composition of the soil, although the effects of concrete and road fill cannot be discounted. Concentrations of inorganic constituents appear to be largely unaffected by the type of nearby land use. Copyright ?? Taylor & Francis Group, LLC.

  15. Seasonality of selected surface water constituents in the Indian River Lagoon, Florida.

    Science.gov (United States)

    Qian, Y; Migliaccio, K W; Wan, Y; Li, Y C; Chin, D

    2007-01-01

    Seasonality is often the major exogenous effect that must be compensated for or removed to discern trends in water quality. Our objective was to provide a methodological example of trend analysis using water quality data with seasonality. Selected water quality constituents from 1979 to 2004 at three monitoring stations in southern Florida were evaluated for seasonality. The seasonal patterns of flow-weighted and log-transformed concentrations were identified by applying side-by-side boxplots and the Wilcoxon signed-rank test (p turbidity, color, and chloride), except for turbidity at Station C24S49, exhibited significant seasonal patterns. Almost all nutrient species (NO(2)-N, NH(4)-N, total Kjeldahl N, PO(4)-P, and total P) had an identical seasonal pattern of concentrations significantly greater in the wet than in the dry season. Some water quality constituents were observed to exhibit significant annual or seasonal trends. In some cases, the overall annual trend was insignificant while opposing trends were present in different seasons. By evaluating seasonal trends separately from all data, constituents can be assessed providing a more accurate interpretation of water quality trends.

  16. Characterization of Melanogenesis Inhibitory Constituents of Morus alba Leaves and Optimization of Extraction Conditions Using Response Surface Methodology.

    Science.gov (United States)

    Jeong, Ji Yeon; Liu, Qing; Kim, Seon Beom; Jo, Yang Hee; Mo, Eun Jin; Yang, Hyo Hee; Song, Dae Hye; Hwang, Bang Yeon; Lee, Mi Kyeong

    2015-05-14

    Melanin is a natural pigment that plays an important role in the protection of skin, however, hyperpigmentation cause by excessive levels of melatonin is associated with several problems. Therefore, melanogenesis inhibitory natural products have been developed by the cosmetic industry as skin medications. The leaves of Morus alba (Moraceae) have been reported to inhibit melanogenesis, therefore, characterization of the melanogenesis inhibitory constituents of M. alba leaves was attempted in this study. Twenty compounds including eight benzofurans, 10 flavonoids, one stilbenoid and one chalcone were isolated from M. alba leaves and these phenolic constituents were shown to significantly inhibit tyrosinase activity and melanin content in B6F10 melanoma cells. To maximize the melanogenesis inhibitory activity and active phenolic contents, optimized M. alba leave extraction conditions were predicted using response surface methodology as a methanol concentration of 85.2%; an extraction temperature of 53.2 °C and an extraction time of 2 h. The tyrosinase inhibition and total phenolic content under optimal conditions were found to be 74.8% inhibition and 24.8 μg GAE/mg extract, which were well-matched with the predicted values of 75.0% inhibition and 23.8 μg GAE/mg extract. These results shall provide useful information about melanogenesis inhibitory constituents and optimized extracts from M. alba leaves as cosmetic therapeutics to reduce skin hyperpigmentation.

  17. Characterization of Melanogenesis Inhibitory Constituents of Morus alba Leaves and Optimization of Extraction Conditions Using Response Surface Methodology

    Directory of Open Access Journals (Sweden)

    Ji Yeon Jeong

    2015-05-01

    Full Text Available Melanin is a natural pigment that plays an important role in the protection of skin, however, hyperpigmentation cause by excessive levels of melatonin is associated with several problems. Therefore, melanogenesis inhibitory natural products have been developed by the cosmetic industry as skin medications. The leaves of Morus alba (Moraceae have been reported to inhibit melanogenesis, therefore, characterization of the melanogenesis inhibitory constituents of M. alba leaves was attempted in this study. Twenty compounds including eight benzofurans, 10 flavonoids, one stilbenoid and one chalcone were isolated from M. alba leaves and these phenolic constituents were shown to significantly inhibit tyrosinase activity and melanin content in B6F10 melanoma cells. To maximize the melanogenesis inhibitory activity and active phenolic contents, optimized M. alba leave extraction conditions were predicted using response surface methodology as a methanol concentration of 85.2%; an extraction temperature of 53.2 °C and an extraction time of 2 h. The tyrosinase inhibition and total phenolic content under optimal conditions were found to be 74.8% inhibition and 24.8 μg GAE/mg extract, which were well-matched with the predicted values of 75.0% inhibition and 23.8 μg GAE/mg extract. These results shall provide useful information about melanogenesis inhibitory constituents and optimized extracts from M. alba leaves as cosmetic therapeutics to reduce skin hyperpigmentation.

  18. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  19. DESIGN AND CALCULATION OF AERODROMECOAING WITH HEATED SURFACE LAYERS

    Directory of Open Access Journals (Sweden)

    Vadim G. Piskunov

    2009-04-01

    Full Text Available  The developed constructions with heated by surface layers for aerodromes and auto roads when developed composition of electroconductive concrete reinforced with chemical electrical conductive fibres being used was researched. The experimentally obtained characteristics of ended conductive concrete reinforced with fibers were presented. Calculation by developed heated construction of shell was made.

  20. Synthesis and Surface-Specific Analysis of Molecular Constituents Relevant to Biogenic Secondary Organic Aerosol Material

    Science.gov (United States)

    Be, A. G.; Upshur, M. A.; Chase, H. M.; Geiger, F.; Thomson, R. J.

    2017-12-01

    Secondary organic aerosol (SOA) particles formed from the oxidation of biogenic volatile organic compounds (BVOCs) remain a principal, yet elusive, class of airborne particulate matter that impacts the Earth's radiation budget. Given the characteristic molecular complexity comprising biogenic SOA particles, chemical information selective to the gas-aerosol interface may be valuable in the investigation of such systems, as surface considerations likely dictate the phenomena driving particle evolution mechanisms and climate effects. In particular, cloud activation processes may be parameterized using the surface tension depression that coincides with partitioning of surface-active organic species to the gas-droplet interface. However, the extent to which surface chemical processes, such as cloud droplet condensation, are influenced by the chemical structure and reactivity of individual surface-active molecules in SOA particles is largely unknown. We seek to study terpene-derived organic species relevant to the surfaces of biogenic SOA particles via synthesis of putative oxidation products followed by analysis using surface-selective physicochemical measurements. Using dynamic surface tension measurements, considerable differences are observed in the surface tension depression of aqueous pendant droplets that contain synthetically prepared ozonolysis products derived from abundant terpene precursors. Furthermore, sum frequency generation spectroscopy is utilized for comparison of the surface vibrational spectral responses of synthesized reference compounds with those observed for laboratory aerosol toward probing the surface composition of SOA material. Such ongoing findings highlight the underlying importance of molecular structure and reactivity when considering the surface chemistry of biogenic terpene-derived atmospheric aerosols.

  1. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  2. A density gradient theory based method for surface tension calculations

    DEFF Research Database (Denmark)

    Liang, Xiaodong; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2016-01-01

    The density gradient theory has been becoming a widely used framework for calculating surface tension, within which the same equation of state is used for the interface and bulk phases, because it is a theoretically sound, consistent and computationally affordable approach. Based on the observation...... that the optimal density path from the geometric mean density gradient theory passes the saddle point of the tangent plane distance to the bulk phases, we propose to estimate surface tension with an approximate density path profile that goes through this saddle point. The linear density gradient theory, which...... assumes linearly distributed densities between the two bulk phases, has also been investigated. Numerical problems do not occur with these density path profiles. These two approximation methods together with the full density gradient theory have been used to calculate the surface tension of various...

  3. A dielectric matrix calculation of the surface-plasmon energy for the silicon (100) surface

    International Nuclear Information System (INIS)

    Forsyth, A.J.; Smith, A.E.; Josefsson, T.W.

    1996-01-01

    Full text: As an extension of previous work, we present preliminary calculations for the dielectric properties of the silicon (100) surface. In particular, the |q|→0 and |q|=2π/a(1,0,0) surface loss function, and corresponding surface plasmon energies have been calculated within a simple model for the silicon surface. The results have been obtained from the Adler and Wiser dielectric matrix (DM). The bandstructure used for the calculation was based on the highly successful empirical pseudopotential method of Cohen and Chelikovsky. We have used a 59 plane wave basis for the bandstructure, and have chosen a DM size of 59 x 59. Results are compared and contrasted with volume plasmon calculations, free electron calculations and experiment

  4. Calculation of surface acoustic waves in a multilayered piezoelectric structure

    International Nuclear Information System (INIS)

    Zhang Zuwei; Wen Zhiyu; Hu Jing

    2013-01-01

    The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)

  5. Research project AUS-10370/CF: electron impact ionization and surface induced reactions of edge plasma constituents

    International Nuclear Information System (INIS)

    Maerk, T.D.

    1999-01-01

    In order to better understand elementary reactions which are taking place at the plasma edge of thermonuclear fusion devices, three areas of research were persuaded: I) Experimental studies about electron ionization of neutrals and ions and electron attachment to molecules, II) Theoretical studies about electron ionisation of neutrals and ions and III) Reactive interaction of molecular ions with surfaces

  6. Sesquiterpene Lactones of Amphoricarpos autariatus ssp. autariatus from Montenegro - Antifungal Leaf - Surface Constituents

    Directory of Open Access Journals (Sweden)

    Milka Jadranin

    2013-05-01

    Full Text Available The composition of leaf cuticular neutral lipids of Amphoricarpos autariatus ssp. autariatus collected at canyon of river Tara (North Montenegro was investigated by GC/MS (nonpolar fraction, LC-ESI TOF MS and 1H NMR spectroscopy (more polar fraction. The nonpolar fraction (ca. 15% of the whole surface extract contained C 27 - 33 n-alkanes, those with odd-number of carbons predominating. The LC-ESI MS and 1H NMR of the more polar fraction revealed 13 sesquiterpene lactones, constituting ca. 97.5% of the lactone mixture, identified as the known guaianolides, so-called amphoricarpolides, found previously in the aerial parts of the genus. The lactone fraction exhibited considerable in vitro effect against eight fungi, i.e. Aspergillus ochraceus , A. niger, A. versicolor , Penicillium funiculosum, P. ochrochloron, Trichoderma viride, Fusarium verticillioides and Fulvia fulvum.

  7. Inhibition and inactivation of Salmonella typhimurium biofilms from polystyrene and stainless steel surfaces by essential oils and phenolic constituent carvacrol.

    Science.gov (United States)

    Soni, Kamlesh A; Oladunjoye, Ademola; Nannapaneni, Ramakrishna; Schilling, M Wes; Silva, Juan L; Mikel, Benjy; Bailey, R Hartford

    2013-02-01

    Persistence of Salmonella biofilms within food processing environments is an important source of Salmonella contamination in the food chain. In this study, essential oils of thyme and oregano and their antimicrobial phenolic constituent carvacrol were evaluated for their ability to inhibit biofilm formation and inactivate preformed Salmonella biofilms. A crystal violet staining assay and CFU measurements were utilized to quantify biofilm cell mass, with evaluating factors such as strain variation, essential oil type, their concentrations, exposure time, as well as biofilm formation surface. Of the three Salmonella strains, Salmonella Typhimurium ATCC 23564 and Salmonella Typhimurium ATCC 19585 produced stronger biofilms than Salmonella Typhimurium ATCC 14028. Biofilm formation by different Salmonella strains was 1.5- to 2-fold higher at 22°C than at 30 or 37°C. The presence of nonbiocidal concentrations of thyme oil, oregano oil, and phenolic carvacrol at 0.006 to 0.012% suppressed Salmonella spp. biofilm formation 2- to 4-fold, but could not completely eliminate biofilm formation. There was high correlation in terms of biofilm inactivation, as determined by the crystal violet-stained optical density (at a 562-nm wavelength) readings and the viable CFU counts. Reduction of biofilm cell mass was dependent on antimicrobial concentration. A minimum concentration of 0.05 to 0.1% of these antimicrobial agents was needed to reduce a 7-log CFU biofilm mass to a nondetectable level on both polystyrene and stainless steel surfaces within 1 h of exposure time.

  8. Calculation of Operations Efficiency Factors for Mars Surface Missions

    Science.gov (United States)

    Layback, Sharon L.

    2014-01-01

    enough time to capture variations in relay asset interactions, Earth/Mars time phasing, and seasonal variations in holidays). This model is used to estimate the ops efficiency factor for each operations configuration. The second model in a separate Excel spreadsheet is a scenario model, which uses the sol types to rack up the total number of "scenario sols" for that scenario (in other words, the ideal number of sols it would take to perform the scenario objectives). Then, the number of sols requiring ground in the loop is calculated based on the soil types contained in the given scenario. Next, the scenario contains a description of what sequence of operations configurations is used, for how many days each, and this is used with the corresponding ops efficiency factors for each configuration to calculate the "ops duration" corresponding to that scenario. Finally, a margin is applied to determine the minimum surface lifetime required for that scenario. Typically, this level of analysis has not been performed until much later in the mission, and has not been able to influence mission design. Further, the notion of moving to sustainable operations during Prime Mission - and the effect that that move would have on surface mission productivity and mission objective choices - has not been encountered until the most recent rover missions (MSL and Mars 2018).

  9. Calculation of Operations Efficiency Factors for Mars Surface Missions

    Science.gov (United States)

    Laubach, Sharon

    2014-01-01

    The duration of a mission--and subsequently, the minimum spacecraft lifetime--is a key component in designing the capabilities of a spacecraft during mission formulation. However, determining the duration is not simply a function of how long it will take the spacecraft to execute the activities needed to achieve mission objectives. Instead, the effects of the interaction between the spacecraft and ground operators must also be taken into account. This paper describes a method, using "operations efficiency factors", to account for these effects for Mars surface missions. Typically, this level of analysis has not been performed until much later in the mission development cycle, and has not been able to influence mission or spacecraft design. Further, the notion of moving to sustainable operations during Prime Mission--and the effect that change would have on operations productivity and mission objective choices--has not been encountered until the most recent rover missions (MSL, the (now-cancelled) joint NASA-ESA 2018 Mars rover, and the proposed rover for Mars 2020). Since MSL had a single control center and sun-synchronous relay assets (like MER), estimates of productivity derived from MER prime and extended missions were used. However, Mars 2018's anticipated complexity (there would have been control centers in California and Italy, and a non-sun-synchronous relay asset) required the development of an explicit model of operations efficiency that could handle these complexities. In the case of the proposed Mars 2018 mission, the model was employed to assess the mission return of competing operations concepts, and as an input to component lifetime requirements. In this paper we provide examples of how to calculate the operations efficiency factor for a given operational configuration, and how to apply the factors to surface mission scenarios. This model can be applied to future missions to enable early effective trades between operations design, science mission

  10. Modeling of the effect of freezer conditions on the principal constituent parameters of ice cream by using response surface methodology.

    Science.gov (United States)

    Inoue, K; Ochi, H; Taketsuka, M; Saito, H; Sakurai, K; Ichihashi, N; Iwatsuki, K; Kokubo, S

    2008-05-01

    A systematic analysis was carried out by using response surface methodology to create a quantitative model of the synergistic effects of conditions in a continuous freezer [mix flow rate (L/h), overrun (%), cylinder pressure (kPa), drawing temperature ( degrees C), and dasher speed (rpm)] on the principal constituent parameters of ice cream [rate of fat destabilization (%), mean air cell diameter (mum), and mean ice crystal diameter (mum)]. A central composite face-centered design was used for this study. Thirty-one combinations of the 5 above-mentioned freezer conditions were designed (including replicates at the center point), and ice cream samples were manufactured and examined in a continuous freezer under the selected conditions. The responses were the 3 variables given above. A quadratic model was constructed, with the freezer conditions as the independent variables and the ice cream characteristics as the dependent variables. The coefficients of determination (R(2)) were greater than 0.9 for all 3 responses, but Q(2), the index used here for the capability of the model for predicting future observed values of the responses, was negative for both the mean ice crystal diameter and the mean air cell diameter. Therefore, pruned models were constructed by removing terms that had contributed little to the prediction in the original model and by refitting the regression model. It was demonstrated that these pruned models provided good fits to the data in terms of R(2), Q(2), and ANOVA. The effects of freezer conditions were expressed quantitatively in terms of the 3 responses. The drawing temperature ( degrees C) was found to have a greater effect on ice cream characteristics than any of the other factors.

  11. Surface passivation for tight-binding calculations of covalent solids

    International Nuclear Information System (INIS)

    Bernstein, N

    2007-01-01

    Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp 3 hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system

  12. Calculations of oxide formation on low-index Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Lian, Xin; Liu, Renlong, E-mail: lrl@cqu.edu.cn, E-mail: henkelman@utexas.edu [College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030 (China); Xiao, Penghao; Yang, Sheng-Che; Henkelman, Graeme, E-mail: lrl@cqu.edu.cn, E-mail: henkelman@utexas.edu [Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712-0165 (United States)

    2016-07-28

    Density-functional theory is used to evaluate the mechanism of copper surface oxidation. Reaction pathways of O{sub 2} dissociation on the surface and oxidation of the sub-surface are found on the Cu(100), Cu(110), and Cu(111) facets. At low oxygen coverage, all three surfaces dissociate O{sub 2} spontaneously. As oxygen accumulates on the surfaces, O{sub 2} dissociation becomes more difficult. A bottleneck to further oxidation occurs when the surfaces are saturated with oxygen. The barriers for O{sub 2} dissociation on the O-saturated Cu(100)-c(2×2)-0.5 monolayer (ML) and Cu(100) missing-row structures are 0.97 eV and 0.75 eV, respectively; significantly lower than those have been reported previously. Oxidation of Cu(110)-c(6×2), the most stable (110) surface oxide, has a barrier of 0.72 eV. As the reconstructions grow from step edges, clean Cu(110) surfaces can dissociatively adsorb oxygen until the surface Cu atoms are saturated. After slight rearrangements, these surface areas form a “1 ML” oxide structure which has not been reported in the literature. The barrier for further oxidation of this “1 ML” phase is only 0.31 eV. Finally the oxidized Cu(111) surface has a relatively low reaction energy barrier for O{sub 2} dissociation, even at high oxygen coverage, and allows for facile oxidation of the subsurface by fast O diffusion through the surface oxide. The kinetic mechanisms found provide a qualitative explanation of the observed oxidation of the low-index Cu surfaces.

  13. Surface incompressibility from semiclassical relativistic mean field calculations

    International Nuclear Information System (INIS)

    Patra, S.K.; Centelles, M.; Vinas, X.; Estal, M. del

    2002-01-01

    By using the scaling method and the Thomas-Fermi and extended Thomas-Fermi approaches to relativistic mean field theory the surface contribution to the leptodermous expansion of the finite nuclei incompressibility K A has been self-consistently computed. The validity of the simplest expansion, which contains volume, volume-symmetry, surface, and Coulomb terms, is examined by comparing it with self-consistent results of K A for some currently used nonlinear σ-ω parameter sets. A numerical estimate of higher-order contributions to the leptodermous expansion, namely, the curvature and surface-symmetry terms, is made

  14. Numerical Calculation of Distribution of Induced Carge Density on Planar Confined Surfaces

    International Nuclear Information System (INIS)

    Bolotov, V.; Druzhchenko, R.; Karazin, V.; Lominadze, J.; Kharadze, F.

    2007-01-01

    The calculation method of distribution of induced charge density on planar surfaces, including fractal structures of Sierpinski carpet type, is propesed. The calculation scheme is based on the fact that simply connected conducting surface of arbitrary geometry is an equipotential surface. (author)

  15. Effects of surface friction treatment on the in vitro release of constituent metals from the biomedical Co–29Cr–6Mo–0.16N alloy

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaoyu [Graduate School of Engineering, Tohoku University, Sendai 980-8577 (Japan); Li, Yunping, E-mail: lyping@csu.edu.cn [State Key Lab for Powder Metallurgy, Central South University, Changsha 410083 (China); School of Materials Science and Engineering, Central South University, Changsha (China); Hou, Yuhang [Graduate School of Engineering, Tohoku University, Sendai 980-8577 (Japan); Bian, Huakang; Koizumi, Yuichiro; Chiba, Akihiko [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan)

    2016-07-01

    Due to the ignorance by many researchers on the influence of starting microstructure on the metal release of biomedical materials in human body after implant, in this study, the effect of surface friction treatment on the in vitro release of the constituent elements of the biomedical Co–29Cr–6Mo–0.16N (CCM) alloy is investigated for the first time by immersion test in lactic acid solution combined with electron backscatter diffraction, transmission electron microscope, X-ray diffraction, X-ray photoelectron spectroscopy, and inductively coupled plasma atomic emission spectroscopy (ICP-EOS). The results indicate that friction treatment on the as-annealed CCM alloy sample surface leads to a planar strain-induced martensitic transformation (SIMT) on sample surface; this greatly accelerates the release of all the constituent elements and, in particular, that of Co as indicated by the ICP-EOS analysis. This increase can be ascribed to a localized deformation that occurred over the entire sample surface, with the dislocation density being high within the SIMTed phase and low in the alloy matrix. - Highlights: • Immersion test of biomedical CCM alloy in lactic acid solution was conducted. • Surface friction on CCM alloy leads to martensitic transformation. • The friction treatment accelerated the release of all the elements especially Co. • Localized deformation accounts for the accelerated release of elements.

  16. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

    Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

  17. Surface regulated arsenenes as Dirac materials: From density functional calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  18. Diffraction efficiency calculations of polarization diffraction gratings with surface relief

    Science.gov (United States)

    Nazarova, D.; Sharlandjiev, P.; Berberova, N.; Blagoeva, B.; Stoykova, E.; Nedelchev, L.

    2018-03-01

    In this paper, we evaluate the optical response of a stack of two diffraction gratings of equal one-dimensional periodicity. The first one is a surface-relief grating structure; the second, a volume polarization grating. This model is based on our experimental results from polarization holographic recordings in azopolymer films. We used films of commercially available azopolymer (poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt]), shortly denoted as PAZO. During the recording process, a polarization grating in the volume of the material and a relief grating on the film surface are formed simultaneously. In order to evaluate numerically the optical response of this “hybrid” diffraction structure, we used the rigorous coupled-wave approach (RCWA). It yields stable numerical solutions of Maxwell’s vector equations using the algebraic eigenvalue method.

  19. Theoretical calculations of the surface tension of Ag(1-x)-Cu(x) liquid alloys

    International Nuclear Information System (INIS)

    Aqra, Fathi; Ayyad, Ahmed

    2011-01-01

    Highlights: → A thermodynamic model for calculating the surface tension, and its temperature and composition dependences, of liquid binary alloys is described. → The model does not require the prior knowledge of the surface concentration and Gibbs energy. → The surface tension of the liquid Ag-Cu binary alloys has been calculated as a function of temperature and concentration. → The calculated values agree well with existing experimental data. - Abstract: The surface tension of silver-copper binary liquid alloys is calculated, in the frame work of Eyring theory. The calculations were made for different compositions (mole fraction, x Cu = 0, 0.2, 0.4, 0.6, 0.8 and 1), in the temperature range 1100-1800 K. The surface tension decreases with temperature increase, at a fixed copper fraction x Cu , and increases with increasing copper content. The calculated results are appropriately compared with existing literature data.

  20. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  1. A calculation of the surface recombination rate constant for hydrogen isotopes on metals

    International Nuclear Information System (INIS)

    Baskes, M.J.

    1980-01-01

    The surface recombination rate constant for hydrogen isotopes on a metal has been calculated using a simple model whose parameters may be determined by direct experimental measurements. Using the experimental values for hydrogen diffusivity, solubility, and sticking coefficient at zero surface coverage a reasonable prediction of the surface recombination constant may be made. The calculated recombination constant is in excellent agreement with experiment for bcc iron. A heuristic argument is developed which, along with the rate constant calculation, shows that surface recombination is important in those metals in which hydrogen has an exothermic heat of solution. (orig.)

  2. Surface impedance of superconductors in wide frequency ranges for wake field calculations

    International Nuclear Information System (INIS)

    Davidovskii, V.G.

    2006-01-01

    The problem of the surface impedance of superconductors in wide frequency ranges for calculations of wake fields, generated by bunches of charged particles moving axially inside a metallic vacuum chambers, is solved. The case of specular electron reflection at the superconductor surface is considered. The expression for the surface impedance of superconductors suitable for numerical computation is derived [ru

  3. Calculated orientation dependence of surface segregations in Pt50Ni50

    DEFF Research Database (Denmark)

    Abrikosov, I. A.; Ruban, Andrei; Skriver, Hans Lomholt

    1994-01-01

    We present local-density calculations of surface segregation profiles in a random Pt50Ni50 alloy. We find that the concentration profiles of the three low-index surfaces oscillate and that the two most closely packed surfaces, i.e., (111) and (100), are enriched by Pt while Ni is found to segrega...

  4. SGFM applied to the calculation of surface band structure of V

    International Nuclear Information System (INIS)

    Baquero, R.; Velasco, V.R.; Garcia Moliner, F.

    1986-07-01

    The surface Green function matching (SGFM) method has been developed recently to deal with a great variety of problems in a unified way. The method was first developed for continuum systems. The recent advances for discrete structures can deal with surfaces, interfaces, quantum wells, superlattices, intercalated layered compounds, and other systems. Several applications of this formalism are being carried out. In the present note we will describe how the formalism applies to the calculation of the electronic surface band structure of vanadium which is a quite interesting transition metal with very active magnetic properties at the surface, in particular at the (100) surface. It is straightforward, on the basis of the calculation presented here, to obtain the magnetic moment on the surface, for example, through the method followed by G. Allan or the surface paramagnon density which should be particularly enhanced at this surface as compared to the bulk

  5. Adsorption configuration of magnesium on wurtzite gallium nitride surface using first-principles calculations

    International Nuclear Information System (INIS)

    Yan Han; Gan Zhiyin; Song Xiaohui; Chen Zhaohui; Xu Jingping; Liu Sheng

    2009-01-01

    First-principles calculations of magnesium adsorption at the Ga-terminated and N-terminated {0 0 0 1} basal plane wurtzite gallium nitride surfaces have been carried out to explain the atomic-scale insight into the initial adsorption processes of magnesium doping in gallium nitride. The results reveal that magnesium adsorption on N-terminated surfaces is preferred than that on Ga-terminated surfaces. Furthermore, the surface diffusivity of magnesium atom on the N-terminated surface is much lower than that on the Ga-terminated surface, which is due to both the larger average adsorption energies and the lower adsorption distance on N-terminated surface than that on Ga-terminated surface. The results indicate that the p-type doping on the Ga-terminated surface will be better distributed than that on the N-terminated surface.

  6. Discrete lattice plane broken bond interfacial energy calculations and the use of the dividing surface concept

    International Nuclear Information System (INIS)

    Ramanujan, R.V.

    2003-01-01

    The concept of the dividing surface has been extensively used to define the relationships between thermodynamic quantities at the interface between two phases; it is also useful in calculations of interfacial energy (γ). However, in the original formulation, the two phases are continuum phases, the atomistic nature of the interface was not considered. It is, therefore, useful to examine the use of the dividing surface in the context of atomistic interfacial energy calculations. The case of a planar fcc:hcp interface is considered and the dividing surface positions which are useful in atomistic interfacial energy calculations are stated, one position equates γ to the excess internal energy, the other position allows us to use the Gibbs adsorption equation. An example of a calculation using the convenient dividing surface positions is presented

  7. Full charge-density calculation of the surface energy of metals

    DEFF Research Database (Denmark)

    Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

    1994-01-01

    of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

  8. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  9. Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

    Science.gov (United States)

    Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

    2018-04-01

    Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

  10. An evaluation of calculation parameters in the EGSnrc/BEAMnrc Monte Carlo codes and their effect on surface dose calculation

    International Nuclear Information System (INIS)

    Kim, Jung-Ha; Hill, Robin; Kuncic, Zdenka

    2012-01-01

    The Monte Carlo (MC) method has proven invaluable for radiation transport simulations to accurately determine radiation doses and is widely considered a reliable computational measure that can substitute a physical experiment where direct measurements are not possible or feasible. In the EGSnrc/BEAMnrc MC codes, there are several user-specified parameters and customized transport algorithms, which may affect the calculation results. In order to fully utilize the MC methods available in these codes, it is essential to understand all these options and to use them appropriately. In this study, the effects of the electron transport algorithms in EGSnrc/BEAMnrc, which are often a trade-off between calculation accuracy and efficiency, were investigated in the buildup region of a homogeneous water phantom and also in a heterogeneous phantom using the DOSRZnrc user code. The algorithms and parameters investigated include: boundary crossing algorithm (BCA), skin depth, electron step algorithm (ESA), global electron cutoff energy (ECUT) and electron production cutoff energy (AE). The variations in calculated buildup doses were found to be larger than 10% for different user-specified transport parameters. We found that using BCA = EXACT gave the best results in terms of accuracy and efficiency in calculating buildup doses using DOSRZnrc. In addition, using the ESA = PRESTA-I option was found to be the best way of reducing the total calculation time without losing accuracy in the results at high energies (few keV ∼ MeV). We also found that although choosing a higher ECUT/AE value in the beam modelling can dramatically improve computation efficiency, there is a significant trade-off in surface dose uncertainty. Our study demonstrates that a careful choice of user-specified transport parameters is required when conducting similar MC calculations. (note)

  11. Production of Organic Grain Coatings by Surface-Mediated Reactions and the Consequences of This Process for Meteoritic Constituents

    Science.gov (United States)

    Nuth, Joseph A., III; Johnson, Natasha M.

    2011-01-01

    When hydrogen, nitrogen and CO are exposed to amorphous iron silicate surfaces at temperatures between 500 - 900K, a carbonaceous coating forms via Fischer-Tropsch type reactions. Under normal circumstances such a catalytic coating would impede or stop further reaction. However, we find that this coating is a better catalyst than the amorphous iron silicates that initiate these reactions. The formation of a self-perpetuating catalytic coating on grain surfaces could explain the rich deposits of macromolecular carbon found in primitive meteorites and would imply that protostellar nebulae should be rich in organic material. Many more experiments are needed to understand this chemical system and its application to protostellar nebulae.

  12. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    International Nuclear Information System (INIS)

    Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-01-01

    Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K 1 , log K 2 and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m 2 /g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K 1 , log K 2 ) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent

  13. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Shu-Cui [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China); Wang, Zhi-Gang [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhang, Ji-Lin, E-mail: zjl@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Sun, De-Hui [Changchun Institute Technology, Changchun 130012 (China); Liu, Gui-Xia, E-mail: liuguixia22@163.com [Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China)

    2015-02-01

    Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K{sub 1}, log K{sub 2} and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m{sup 2}/g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K{sub 1}, log K{sub 2}) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

  14. Calculating the sensitivity of wind turbine loads to wind inputs using response surfaces

    DEFF Research Database (Denmark)

    Rinker, Jennifer M.

    2016-01-01

    at a low computational cost. Sobol sensitivity indices (SIs) can then be calculated with relative ease using the calibrated response surface. The proposed methodology is demonstrated by calculating the total sensitivity of the maximum blade root bending moment of the WindPACT 5 MW reference model to four......This paper presents a methodology to calculate wind turbine load sensitivities to turbulence parameters through the use of response surfaces. A response surface is a high-dimensional polynomial surface that can be calibrated to any set of input/output data and then used to generate synthetic data...... turbulence input parameters: a reference mean wind speed, a reference turbulence intensity, the Kaimal length scale, and a novel parameter reflecting the nonstationarity present in the inflow turbulence. The input/output data used to calibrate the response surface were generated for a previous project...

  15. Study on the surface hydroxyl group on solid breeding materials by ab-initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Satoru; Taniguchi, Masaki [Tokyo Univ. (Japan). Faculty of Engineering

    1996-10-01

    The nature of -OH on the surface of Li{sub 2}O was analyzed with the ab-initio quantum chemical calculation technique. Calculation results showed that the stretching vibration of O-H is affected by the chemical species around the -OH. (author)

  16. Investigation of possibility of surface rupture derived from PFDHA and calculation of surface displacement based on dislocation

    Science.gov (United States)

    Inoue, N.; Kitada, N.; Irikura, K.

    2013-12-01

    A probability of surface rupture is important to configure the seismic source, such as area sources or fault models, for a seismic hazard evaluation. In Japan, Takemura (1998) estimated the probability based on the historical earthquake data. Kagawa et al. (2004) evaluated the probability based on a numerical simulation of surface displacements. The estimated probability indicates a sigmoid curve and increases between Mj (the local magnitude defined and calculated by Japan Meteorological Agency) =6.5 and Mj=7.0. The probability of surface rupture is also used in a probabilistic fault displacement analysis (PFDHA). The probability is determined from the collected earthquake catalog, which were classified into two categories: with surface rupture or without surface rupture. The logistic regression is performed for the classified earthquake data. Youngs et al. (2003), Ross and Moss (2011) and Petersen et al. (2011) indicate the logistic curves of the probability of surface rupture by normal, reverse and strike-slip faults, respectively. Takao et al. (2013) shows the logistic curve derived from only Japanese earthquake data. The Japanese probability curve shows the sharply increasing in narrow magnitude range by comparison with other curves. In this study, we estimated the probability of surface rupture applying the logistic analysis to the surface displacement derived from a surface displacement calculation. A source fault was defined in according to the procedure of Kagawa et al. (2004), which determined a seismic moment from a magnitude and estimated the area size of the asperity and the amount of slip. Strike slip and reverse faults were considered as source faults. We applied Wang et al. (2003) for calculations. The surface displacements with defined source faults were calculated by varying the depth of the fault. A threshold value as 5cm of surface displacement was used to evaluate whether a surface rupture reach or do not reach to the surface. We carried out the

  17. The application of rational approximation in the calculation of a temperature field with a non-linear surface heat-transfer coefficient during quenching for 42CrMo steel cylinder

    Science.gov (United States)

    Cheng, Heming; Huang, Xieqing; Fan, Jiang; Wang, Honggang

    1999-10-01

    The calculation of a temperature field has a great influence upon the analysis of thermal stresses and stains during quenching. In this paper, a 42CrMo steel cylinder was used an example for investigation. From the TTT diagram of the 42CrMo steel, the CCT diagram was simulated by mathematical transformation, and the volume fraction of phase constituents was calculated. The thermal physical properties were treated as functions of temperature and the volume fraction of phase constituents. The rational approximation was applied to the finite element method. The temperature field with phase transformation and non-linear surface heat-transfer coefficients was calculated using this technique, which can effectively avoid oscillationin the numerical solution for a small time step. The experimental results of the temperature field calculation coincide with the numerical solutions.

  18. Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations

    DEFF Research Database (Denmark)

    Greeley, Jeffrey Philip; Nørskov, Jens Kehlet

    2007-01-01

    A simple procedure is introduced to use periodic Density Functional Theory calculations to estimate trends in the thermodynamics of surface alloy dissolution in acidic media. With this approach, the dissolution potentials for solute metal atoms embedded in the surface layer of various host metals...

  19. Detection analysis of surface hydroxyl active sites and simulation calculation of the surface dissociation constants of aqueous diatomite suspensions

    Science.gov (United States)

    Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-02-01

    The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation-deprotonation behavior was determined by continuous acid-base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m2/g and large numbers of surface hydroxyl functional groups (i.e. tbnd Si-OH, tbnd Fe-OH, and tbnd Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K1, log K2) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation-deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.

  20. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  1. InGaN/GaN LEDs optical output efficiency enhancement based on AFM surface morphology studies of the constituent layers

    Energy Technology Data Exchange (ETDEWEB)

    Florescu, D.I.; Ramer, J.C.; Merai, V.N.; Parekh, A.; Lu, D.; Lee, D.S.; Armour, E.A. [Veeco TurboDisc Operations, 394 Elizabeth Avenue, Somerset, NJ 08873 (United States)

    2005-05-01

    For GaN-based light emitting diodes (LEDs), the growth mechanism and interface roughness of the n-contact, active region, and p-contact layers are of vital importance for achieving superior optical and electrical characteristics of such devices. Nanoscale range surface morphology is one of the key parameters actively employed to developing high optical efficiency applications. In this study, we illustrate the use of atomic force microscopy to investigate and optimise the surface morphology of (a) sapphire substrates and (b) metalorganic chemical vapour deposition (MOCVD) grown InGaN/GaN LED constituent layers (i.e., n-GaN, InGaN active region, and p-GaN). Several optimal cases are presented and discussed, where based on the surface morphology findings an improved selection of (a) substrates and (b) MOCVD growth parameters was achieved leading to an overall enhancement (over 2 times) of the optical output efficiency of these devices. Applying the principles and observations reported, a thermally robust 465 nm multiple quantum well LED with an unpackaged chip-level power output in the 4.0-5.0 mW range and forward voltage <3.2 V at 20 mA was consistently achieved. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Calculating the sensitivity of wind turbine loads to wind inputs using response surfaces

    International Nuclear Information System (INIS)

    Rinker, Jennifer M.

    2016-01-01

    This paper presents a methodology to calculate wind turbine load sensitivities to turbulence parameters through the use of response surfaces. A response surface is a highdimensional polynomial surface that can be calibrated to any set of input/output data and then used to generate synthetic data at a low computational cost. Sobol sensitivity indices (SIs) can then be calculated with relative ease using the calibrated response surface. The proposed methodology is demonstrated by calculating the total sensitivity of the maximum blade root bending moment of the WindPACT 5 MW reference model to four turbulence input parameters: a reference mean wind speed, a reference turbulence intensity, the Kaimal length scale, and a novel parameter reflecting the nonstationarity present in the inflow turbulence. The input/output data used to calibrate the response surface were generated for a previous project. The fit of the calibrated response surface is evaluated in terms of error between the model and the training data and in terms of the convergence. The Sobol SIs are calculated using the calibrated response surface, and the convergence is examined. The Sobol SIs reveal that, of the four turbulence parameters examined in this paper, the variance caused by the Kaimal length scale and nonstationarity parameter are negligible. Thus, the findings in this paper represent the first systematic evidence that stochastic wind turbine load response statistics can be modeled purely by mean wind wind speed and turbulence intensity. (paper)

  3. ASYMPTOTICAL CALCULATION OF ELECTROMAGNETIC WAVES SCATTERED FROM A DIELECTRIC COATED CYLINDRICAL SURFACE WITH PHYSICAL OPTICS APPROACH

    Directory of Open Access Journals (Sweden)

    Uğur YALÇIN

    2004-02-01

    Full Text Available In this study, quasi-optical scattering of finite source electromagnetic waves from a dielectric coated cylindrical surface is analysed with Physical Optics (PO approach. A linear electrical current source is chosen as the finite source. Reflection coefficient of the cylindrical surface is derived by using Geometrical Theory of Diffraction (GTD. Then, with the help of this coefficient, fields scattered from the surface are obtained. These field expressions are used in PO approach and surface scattering integral is determined. Evaluating this integral asymptotically, fields reflected from the surface and surface divergence coefficient are calculated. Finally, results obtained in this study are evaluated numerically and effects of the surface impedance to scattered fields are analysed. The time factor is taken as j te? in this study.

  4. Ammonia synthesis over a Ru(0001) surface studied by density functional calculations

    DEFF Research Database (Denmark)

    Logadottir, Ashildur; Nørskov, Jens Kehlet

    2003-01-01

    In this paper we present DFT studies of all the elementary steps in the synthesis of ammonia from gaseous hydrogen and nitrogen over a ruthenium crystal. The stability and configurations of intermediates in the ammonia synthesis over a Ru(0001) surface have been investigated, both over a flat...... surface and over a stepped surface. The calculations show that the step sites on the surface are much more reactive than the terrace sites. The DFT results are then used to study the mechanism of promotion by alkalies over the Ru(0001) and to determine the rate-determining step in the synthesis of ammonia...

  5. Volume and surface photoemission from tungsten. I. Calculation of band structure and emission spectra

    DEFF Research Database (Denmark)

    Christensen, N. Egede; Feuerbacher, B.

    1974-01-01

    is obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi...... of states. The present work includes a crude estimate of this surface density of states, which is derived from the bulk band structure by narrowing the d bands according to an effective number of neighbors per surface atom. Estimates of surface relaxation effects are also included.......The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...

  6. Calculation of the flux density of gamma rays above the surface of Venus and the Earth

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    In this article the authors present the results of calculating the flux density of unscattered gamma rays as a function of height above the surfaces of Venus and the Earth. At each height they calculate the areas which will collect a certain fraction of the gamma rays. The authors calculate the spectra of scattered gamma rays, as well as their integrated fluxes at various heights above the surface of Venus. They consider how the atmosphere will affect the recording of gamma rays. Their results enable them to evaluate the optimal conditions for measuring the gamma-ray fields above the surfaces of Venus and the Earth and to determine the area of the planet which can be investigated in this way. These results are also necessary if they are to determine the elemental composition of the rock from the characteristic recorded spectrum of gamma radiation

  7. Ab Initio Calculations for the BaTiO3 (001) Surface Structure

    Institute of Scientific and Technical Information of China (English)

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

    2004-01-01

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

  8. Magnetic properties of polar ZnO surfaces from ab-initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Guntram; Adeagbo, Waheed; Hergert, Wolfram [University Halle, Halle (Germany); Ernst, Arthur [Max-Planck-Institute of Microstructure Physics, Halle (Germany); Sanchez, Nadia; Mu noz, Carmen [Instituto de Ciencia de Materiales de Madrid, Madrid (Spain); Szotek, Zdzislawa; Temmerman, Walter [Daresbury Laboratory, Warrington (United Kingdom)

    2011-07-01

    We have investigated a magnetic moment formation of three oxygen-terminated polar ZnO surfaces. Specifically, these are the (000-1) surface, the (0001) surface with an oxygen atom on top of the Zn atom [(0001)-t], and the (0001) surface with an oxygen atom in a threefold hollow site [(0001)-h]. In this study we have used a multi-code approach allowing us to relax the surface structure and calculate the Heisenberg exchange parameters via a magnetic force theorem. Also, the influence of applying self-interaction corrections (SIC) to the oxygen p orbitals has been investigated. Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-h and (0001)-t surfaces, for both of which we find Curie temperatures to be larger than room temperature. The latter have been derived from Monte Carlo simulations based on the calculated exchange parameters.

  9. Calculation of gamma-ray flux density above the Venus and Earth surfaces

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Manvelyan, O.S.

    1987-01-01

    Calculational results of dependence of flux density of nonscattered gamma-quanta on the height above the Venus and Earth planet surfaces are presented in the paper. Areas, where a certain part of gamma quanta is accumulated, are calaculted for each height. Spectra of scattered gamma quanta and their integral fluxes at different heights above the Venera planet surface are calculated. Effect of the atmosphere on gamma radiation recorded is considered. The results obtained allow to estimate optimal conditions for measuring gamma-fields above the Venus and Earth planet surfaces, to determine the area of the planet surface investigated. They are also necessary to determine the elementary composition of the rock according to the characteristic gamma radiation spectrum recorded

  10. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

    International Nuclear Information System (INIS)

    Levesque, M.

    2010-11-01

    Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

  11. Adsorption of organic molecules on mineral surfaces studied by first-principle calculations: A review.

    Science.gov (United States)

    Zhao, Hongxia; Yang, Yong; Shu, Xin; Wang, Yanwei; Ran, Qianping

    2018-04-09

    First-principle calculations, especially by the density functional theory (DFT) methods, are becoming a power technique to study molecular structure and properties of organic/inorganic interfaces. This review introduces some recent examples on the study of adsorption models of organic molecules or oligomers on mineral surfaces and interfacial properties obtained from first-principles calculations. The aim of this contribution is to inspire scientists to benefit from first-principle calculations and to apply the similar strategies when studying and tailoring interfacial properties at the atomistic scale, especially for those interested in the design and development of new molecules and new products. Copyright © 2017. Published by Elsevier B.V.

  12. The FLUFF code for calculating finned surface heat transfer -description and user's guide

    International Nuclear Information System (INIS)

    Fry, C.J.

    1985-08-01

    FLUFF is a computer code for calculating heat transfer from finned surfaces by convection and radiation. It can also represent heat transfer by radiation to a partially emitting and absorbing medium within the fin cavity. The FLUFF code is useful not only for studying the behaviour of finned surfaces but also for deriving heat fluxes which can be applied as boundary conditions to other heat transfer codes. In this way models of bodies with finned surfaces may be greatly simplified since the fins need not be explicitly represented. (author)

  13. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  14. A model expansion criterion for treating surface topography in ray path calculations using the eikonal equation

    International Nuclear Information System (INIS)

    Ma, Ting; Zhang, Zhongjie

    2014-01-01

    Irregular surface topography has revolutionized how seismic traveltime is calculated and the data are processed. There are two main schemes for dealing with an irregular surface in the seismic first-arrival traveltime calculation: (1) expanding the model and (2) flattening the surface irregularities. In the first scheme, a notional infill medium is added above the surface to expand the physical space into a regular space, as required by the eikonal equation solver. Here, we evaluate the chosen propagation velocity in the infill medium through ray path tracking with the eikonal equation-solved traveltime field, and observe that the ray paths will be physically unrealistic for some values of this propagation velocity. The choice of a suitable propagation velocity in the infill medium is crucial for seismic processing of irregular topography. Our model expansion criterion for dealing with surface topography in the calculation of traveltime and ray paths using the eikonal equation highlights the importance of both the propagation velocity of the infill physical medium and the topography gradient. (paper)

  15. Calculation of Pressure Distribution at Rotary Body Surface with the Vortex Element Method

    Directory of Open Access Journals (Sweden)

    S. A. Dergachev

    2014-01-01

    Full Text Available Vortex element method allows to simulate unsteady hydrodynamic processes in incompressible environment, taking into account the evolution of the vortex sheet, including taking into account the deformation or moving of the body or part of construction.For the calculation of the hydrodynamic characteristics of the method based on vortex element software package was developed MVE3D. Vortex element (VE in program is symmetrical Vorton-cut. For satisfying the boundary conditions at the surface used closed frame of vortons.With this software system modeled incompressible flow around a cylindrical body protection elongation L / D = 13 with a front spherical blunt with the angle of attack of 10 °. We analyzed the distribution of the pressure coefficient on the body surface of the top and bottom forming.The calculate results were compared with known Results of experiment.Considered design schemes with different number of Vorton framework. Also varied radius of VE. Calculation make possible to establish the degree of sampling surface needed to produce close to experiment results. It has been shown that an adequate reproducing the pressure distribution in the transition region spherical cylindrical surface, on the windward side requires a high degree of sampling.Based on these results Can be possible need to improve on the design scheme of body's surface, allowing more accurate to describe the flow vorticity in areas with abrupt changes of geometry streamlined body.

  16. Calculation of parameter failure probability of thermodynamic system by response surface and importance sampling method

    International Nuclear Information System (INIS)

    Shang Yanlong; Cai Qi; Chen Lisheng; Zhang Yangwei

    2012-01-01

    In this paper, the combined method of response surface and importance sampling was applied for calculation of parameter failure probability of the thermodynamic system. The mathematics model was present for the parameter failure of physics process in the thermodynamic system, by which the combination arithmetic model of response surface and importance sampling was established, then the performance degradation model of the components and the simulation process of parameter failure in the physics process of thermodynamic system were also present. The parameter failure probability of the purification water system in nuclear reactor was obtained by the combination method. The results show that the combination method is an effective method for the calculation of the parameter failure probability of the thermodynamic system with high dimensionality and non-linear characteristics, because of the satisfactory precision with less computing time than the direct sampling method and the drawbacks of response surface method. (authors)

  17. Simulation calculations of physical sputtering and reflection coefficient of plasma-irradiated carbon surface

    International Nuclear Information System (INIS)

    Kawamura, T.; Ono, T.; Yamamura, Y.

    1994-08-01

    Physical sputtering yields from the carbon surface irradiated by the boundary plasma are obtained with the use of a Monte Carlo simulation code ACAT. The yields are calculated for many random initial energy and angle values of incident protons or deuterons with a Maxwellian velocity distribution, and then averaged. Here the temperature of the boundary plasma, the sheath potential and the angle δ between the magnetic field line and the surface normal are taken into account. A new fitting formula for an arrangement of the numerical data of sputtering yield is introduced, in which six fitting parameters are determined from the numerical results and listed. These results provide a way to estimate the erosion of carbon materials irradiated by boundary plasma. The particle reflection coefficients for deuterons and their neutrals from a carbon surface are also calculated by the same code and presented together with, for comparison, that for the case of monoenergetic normal incidence. (author)

  18. FreeSASA: An open source C library for solvent accessible surface area calculations.

    Science.gov (United States)

    Mitternacht, Simon

    2016-01-01

    Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards' and Shrake and Rupley's approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  19. use of the RESRAD-BUILD code to calculate building surface contamination limits

    International Nuclear Information System (INIS)

    Faillace, E.R.; LePoire, D.; Yu, C.

    1996-01-01

    Surface contamination limits in buildings were calculated for 226 Ra, 230 Th, 232 Th, and natural uranium on the basis of 1 mSv y -1 (100 mrem y -1 ) dose limit. The RESRAD-BUILD computer code was used to calculate these limits for two scenarios: building occupancy and building renovation. RESRAD-BUILD is a pathway analysis model designed to evaluate the potential radiological dose incurred by individuals working or living inside a building contaminated with radioactive material. Six exposure pathways are considered in the RESRAD-BUILD code: (1) external exposure directly from the source; (2) external exposure from materials deposited on the floor; (3) external exposure due to air submersion; (4) inhalation of airborne radioactive particles; (5) inhalation of aerosol indoor radon progeny; and (6) inadvertent ingestion of radioactive material, either directly from the sources or from materials deposited on the surfaces. The code models point, line, area, and volume sources and calculates the effects of radiation shielding, building ventilation, and ingrowth of radioactive decay products. A sensitivity analysis was performed to determine how variations in input parameters would affect the surface contamination limits. In most cases considered, inhalation of airborne radioactive particles was the primary exposure pathway. However, the direct external exposure contribution from surfaces contaminated with 226 Ra was in some cases the dominant pathway for building occupancy depending on the room size, ventilation rates, and surface release fractions. The surface contamination limits are most restrictive for 232 Th, followed by 230 Th, natural uranium, and 226 Ra. The results are compared with the surface contamination limits in the Nuclear Regulatory Commission's Regulatory Guide 1.86, which are most restrictive for 226 Ra and 230 Th, followed by 232 Th, and are least restrictive for natural uranium

  20. Calculated electronic structure of chromium surfaces and chromium monolayers on iron

    International Nuclear Information System (INIS)

    Victora, R.H.; Falicov, L.M.

    1985-01-01

    A self-consistent calculation of the magnetic and electronic properties of the chromium (100) and (110) surfaces and of a chromium monolayer on the (100) and (110) iron surfaces is presented. It is found that (i) the (100) chromium surface is ferromagnetic with a greatly enhanced spin polarization (3.00 electrons); (ii) a substantial enhancement of the spin imbalance exists several (>5) layers into the bulk; (iii) the (110) chromium surface is antiferromagnetic with a large (2.31) spin imbalance; (iv) the (100) chromium monolayer on ferromagnetic iron is ferromagnetic, with a huge spin imbalance (3.63), and aligned antiferromagnetically with respect to the bulk iron; (v) the (110) chromium monolayer on ferromagnetic iron is also ferromagnetic, with a spin imbalance of 2.25 and antiferromagnetically aligned to the iron. The spin imbalance of chromium on iron (100) is possibly the largest of any transition-metal system

  1. Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

    Energy Technology Data Exchange (ETDEWEB)

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

    2014-05-14

    A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

  2. Practical Calculation of Thermal Deformation and Manufacture Error uin Surface Grinding

    Institute of Scientific and Technical Information of China (English)

    周里群; 李玉平

    2002-01-01

    The paper submits a method to calculate thermal deformation and manufacture error in surface grinding.The author established a simplified temperature field model.and derived the thermal deformaiton of the ground workpiece,It is found that there exists not only a upwarp thermal deformation,but also a parallel expansion thermal deformation.A upwarp thermal deformation causes a concave shape error on the profile of the workpiece,and a parallel expansion thermal deformation causes a dimension error in height.The calculations of examples are given and compared with presented experiment data.

  3. Calculated dose factors for the radiosensitive tissues in bone irradiated by surface-deposited radionuclides

    International Nuclear Information System (INIS)

    Spiers, F.W.; Whitwell, J.R.; Beddoe, A.H.

    1978-01-01

    The method of calculating dose factors for the haemopoietic marrow and endosteal tissues in human trabecular bone, used by Whitwell and Spiers for volume-seeking radionuclides, has been developed for the case of radionuclides which are deposited as very thin layers on bone surfaces. The Monte Carlo method is again used, but modifications to the computer program are made to allow for a surface rather than a volume source of particle emission. The principal change is the introduction of a surface-orientation factor which is shown to have a value of approximately 2, varying slightly with bone structure. Results are given for β-emitting radionuclides ranging from 171 Tm(anti Esub(β) = 0.025 MeV) to 90 Y(anti Esub(β) = 0.93 MeV), and also for the α-emitter 239 Pu. It is shown that where the particle ranges are short compared with the dimensions of the bone structures the dose factors for the surface seekers are much greater than those for the volume seekers. For long range particles the dose factors for surface- and volume-seeking radionuclides converge. Comparisons are given relating the dose factors calculated in this paper on the basis of measured bone structures to those of other workers based on single plane geometry. (author)

  4. First Principles Calculations of Oxygen Adsorption on the UN(001) Surface

    International Nuclear Information System (INIS)

    Zhukovskii, Yuri F.; Bocharov, Dmitry; Kotomin, Eugene Alexej; Evarestov, Robert; Bandura, A.V.

    2009-01-01

    Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. In this study we focus on reactivity of the energetically most stable (001) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

  5. SLOWNESS SURFACE CALCULATION FOR DIFFERENT MEDIA USING THE SYMBOLIC MATHEMATICS LANGUAGE MAPLE®

    Directory of Open Access Journals (Sweden)

    Piedrahita Carlos

    2004-06-01

    Full Text Available Starting from the equation in different media, we obtain the different type of waves that can exists in such media. The evaluation of the eigenvalues and eigenvectors let us construct the slowness surfaces. In general complex calculations case have to be made. In this work, routines were implemented in the symbolic language MAPLE® and the slowness surfaces were plotted. This work is relevant for the modelling of equivalent media that simulates natural fractured reservoirs, like those common in the Colombian foothills. It is important to understand the seismic response of this reservoirs for exploration of this areas.

  6. Goldstone-Boson Dynamics for Constituent Quarks

    Science.gov (United States)

    Plessas, W.

    2003-07-01

    We address some essential features of the Goldstone-boson-exchange constituent quark model. Starting from its background we discuss the motivation for its construction and show its performance in light and strange baryon spectroscopy. Then we quote results from first applications of this type of constituent quark model in covariant calculations of electroweak nucleon form factors.

  7. Robust and efficient handling of yield surface discontinuities in elasto-plastic finite element calculations

    DEFF Research Database (Denmark)

    Clausen, Johan Christian; Damkilde, Lars; Andersen, Lars Vabbersgaard

    2015-01-01

    Purpose – The purpose of this paper is to present several methods on how to deal with yield surface discontinuities. The explicit formulations, first presented by Koiter (1953), result in multisingular constitutive matrices which can cause numerical problems in elasto-plastic finite element...... documented in the literature all present “easy” calculation examples, e.g. low friction angles and few elements. The amendments presented in this paper result in robust elasto-plastic computations, making the solution of “hard” problems possible without introducing approximations in the yield surfaces...... calculations. These problems, however, are not documented in previous literature. In this paper an amendment to the Koiter formulation of the constitutive matrices for stress points located on discontinuities is proposed. Design/methodology/approach – First, a review of existing methods of handling yield...

  8. A finite-density calculation of the surface tension of isotropic-nematic interfaces

    International Nuclear Information System (INIS)

    Moore, B.G.; McMullen, W.E.

    1992-01-01

    The surface tension of the isotropic-nematic interface in a fluid of intermediate-sized hard particles is studied and calculated. The transition from isotropic to nematic is fixed to occur in a continuous fashion by varying the biaxiality of the model particles. A reversal in the preferred orientation of the bulk nematic relative to the isotropic-nematic interface suggests an oblique orientation of the bulk nematic. 32 refs., 8 figs

  9. Calculation of acoustic field based on laser-measured vibration velocities on ultrasonic transducer surface

    Science.gov (United States)

    Hu, Liang; Zhao, Nannan; Gao, Zhijian; Mao, Kai; Chen, Wenyu; Fu, Xin

    2018-05-01

    Determination of the distribution of a generated acoustic field is valuable for studying ultrasonic transducers, including providing the guidance for transducer design and the basis for analyzing their performance, etc. A method calculating the acoustic field based on laser-measured vibration velocities on the ultrasonic transducer surface is proposed in this paper. Without knowing the inner structure of the transducer, the acoustic field outside it can be calculated by solving the governing partial differential equation (PDE) of the field based on the specified boundary conditions (BCs). In our study, the BC on the transducer surface, i.e. the distribution of the vibration velocity on the surface, is accurately determined by laser scanning measurement of discrete points and follows a data fitting computation. In addition, to ensure the calculation accuracy for the whole field even in an inhomogeneous medium, a finite element method is used to solve the governing PDE based on the mixed BCs, including the discretely measured velocity data and other specified BCs. The method is firstly validated on numerical piezoelectric transducer models. The acoustic pressure distributions generated by a transducer operating in an homogeneous and inhomogeneous medium, respectively, are both calculated by the proposed method and compared with the results from other existing methods. Then, the method is further experimentally validated with two actual ultrasonic transducers used for flow measurement in our lab. The amplitude change of the output voltage signal from the receiver transducer due to changing the relative position of the two transducers is calculated by the proposed method and compared with the experimental data. This method can also provide the basis for complex multi-physical coupling computations where the effect of the acoustic field should be taken into account.

  10. Response surfaces and sensitivity analyses for an environmental model of dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Iooss, Bertrand [CEA Cadarache, DEN/DER/SESI/LCFR, 13108 Saint Paul lez Durance, Cedex (France)]. E-mail: bertrand.iooss@cea.fr; Van Dorpe, Francois [CEA Cadarache, DEN/DTN/SMTM/LMTE, 13108 Saint Paul lez Durance, Cedex (France); Devictor, Nicolas [CEA Cadarache, DEN/DER/SESI/LCFR, 13108 Saint Paul lez Durance, Cedex (France)

    2006-10-15

    A parametric sensitivity analysis is carried out on GASCON, a radiological impact software describing the radionuclides transfer to the man following a chronic gas release of a nuclear facility. An effective dose received by age group can thus be calculated according to a specific radionuclide and to the duration of the release. In this study, we are concerned by 18 output variables, each depending of approximately 50 uncertain input parameters. First, the generation of 1000 Monte-Carlo simulations allows us to calculate correlation coefficients between input parameters and output variables, which give a first overview of important factors. Response surfaces are then constructed in polynomial form, and used to predict system responses at reduced computation time cost; this response surface will be very useful for global sensitivity analysis where thousands of runs are required. Using the response surfaces, we calculate the total sensitivity indices of Sobol by the Monte-Carlo method. We demonstrate the application of this method to one site of study and to one reference group near the nuclear research Center of Cadarache (France), for two radionuclides: iodine 129 and uranium 238. It is thus shown that the most influential parameters are all related to the food chain of the goat's milk, in decreasing order of importance: dose coefficient 'effective ingestion', goat's milk ration of the individuals of the reference group, grass ration of the goat, dry deposition velocity and transfer factor to the goat's milk.

  11. High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: first principles calculations.

    Science.gov (United States)

    Patterson, C H

    2012-09-07

    Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.

  12. Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

    Science.gov (United States)

    Hošek, Petr; Spiwok, Vojtěch

    2016-01-01

    Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

  13. Direct Monte Carlo dose calculation using polygon-surface computational human model

    International Nuclear Information System (INIS)

    Jeong, Jong Hwi; Kim, Chan Hyeong; Yeom, Yeon Su; Cho, Sungkoo; Chung, Min Suk; Cho, Kun-Woo

    2011-01-01

    In the present study, a voxel-type computational human model was converted to a polygon-surface model, after which it was imported directly to the Geant4 code without using a voxelization process, that is, without converting back to a voxel model. The original voxel model was also imported to the Geant4 code, in order to compare the calculated dose values and the computational speed. The average polygon size of the polygon-surface model was ∼0.5 cm 2 , whereas the voxel resolution of the voxel model was 1.981 × 1.981 × 2.0854 mm 3 . The results showed a good agreement between the calculated dose values of the two models. The polygon-surface model was, however, slower than the voxel model by a factor of 6–9 for the photon energies and irradiation geometries considered in the present study, which nonetheless is considered acceptable, considering that direct use of the polygon-surface model does not require a separate voxelization process. (author)

  14. Density functional studies: First principles and semiempirical calculations of clusters and surfaces

    International Nuclear Information System (INIS)

    Sinnott, S.B.

    1993-01-01

    In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ∼1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole

  15. The effect of oxygen molecule adsorption on lead iodide perovskite surface by first-principles calculation

    Science.gov (United States)

    Ma, Xia-Xia; Li, Ze-Sheng

    2018-01-01

    Oxygen molecule has a negative effect on perovskite solar cells, which has been investigated experimentally. However, detailed theoretical research is still rare. This study presents a microscopic view to reveal the interaction mechanism between O2 and perovskite based on the first-principles calculation. The results show that O2 is adsorbed on the (100) surface of MAPbI3 perovskite mainly by Van der Waals force. O2 adsorption makes the MAPbI3 surface generate a small number of positive charges, which leads to the increase of the work function of the MAPbI3 surface. This is in agreement with the experimental measurement. And increased work function of MAPbI3 surface is not beneficial to electron transfer from perovskite to electronic extraction layer (such as TiO2). Comparison of the density of states (DOS) of the clean (100) surface and the adsorbed system shows that an in-gap state belonging to O2 appears, which can explain the phenomenon observed from experiments that electron transfers from the surface of perovskite to O2 to form superoxide. The theoretical power conversion efficiency of the system with and without O2 adsorption is evaluated, and it turns out that the power conversion efficiency of the system with O2 adsorption is slightly lower than that of the system without O2 adsorption. This result indicates that avoiding the introduction of O2 molecules between perovskite and electronic extraction layer is beneficial to the perovskite solar cell.

  16. On the calculation of principle curvatures of the left-ventricular surfaces.

    Science.gov (United States)

    Claus, Piet; Choi, Hon Fai; D'hooge, Jan; Rademakers, Frank E

    2008-01-01

    A local description of the shape of the left ventricle is relevant in assessing the process of adverse ventricular remodeling, associated with most cardiac pathologies, and in monitoring reverse remodeling by therapy. To quantify local shape of the left ventricle, one can calculate the curvature of its epicardial or endocardial surface. The 3D geometry of the heart and especially the ventricles, can typically be described using finite element meshes. From a mathematical point of view these meshes provide a local parametrization of the surface in the 3-dimensional space. We discuss the analytic derivation of the principle curvatures of the left-ventricular surfaces given their smooth finite-element meshes and apply this derivation to assess the regional shape of the normal porcine left ventricle.

  17. Calculation of reasonable exemption levels for surface contamination by measuring overall gamma ray

    International Nuclear Information System (INIS)

    Ogino, Haruyuki; Hattori, Takatoshi

    2008-01-01

    The present regulation on surface contamination [Bq/cm 2 ] is determined from a simple radiological model for the most hazardous radionuclides (Pu-239 for alpha emitters and Sr-90 for beta emitters) and its extremely conservative model is applied for all other alpha and beta emitters. In this study, reasonable exemption levels for surface contamination are calculated for each radionuclide by adopting an original radiological dose evaluation method for surface contamination that can be applied in radiation safety, transport safety and waste safety. Furthermore, a new concept of judging the exemption by estimating the overall contamination [Bq] on the objects from the measurement of gamma ray has been designed and a reasonable value was derived. We conclude that the overall exemption levels obtained by gamma ray measurement can be one order smaller than those obtained by the conventional method for some radionuclides, such as Mn-54, Co-60, Nb-94, Cs-134, Cs-137, Eu-152 and Eu-154. (author)

  18. Surface complexation modeling calculation of Pb(II) adsorption onto the calcined diatomite

    Science.gov (United States)

    Ma, Shu-Cui; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia

    2015-12-01

    Removal of noxious heavy metal ions (e.g. Pb(II)) by surface adsorption of minerals (e.g. diatomite) is an important means in the environmental aqueous pollution control. Thus, it is very essential to understand the surface adsorptive behavior and mechanism. In this work, the Pb(II) apparent surface complexation reaction equilibrium constants on the calcined diatomite and distributions of Pb(II) surface species were investigated through modeling calculations of Pb(II) based on diffuse double layer model (DLM) with three amphoteric sites. Batch experiments were used to study the adsorption of Pb(II) onto the calcined diatomite as a function of pH (3.0-7.0) and different ionic strengths (0.05 and 0.1 mol L-1 NaCl) under ambient atmosphere. Adsorption of Pb(II) can be well described by Freundlich isotherm models. The apparent surface complexation equilibrium constants (log K) were obtained by fitting the batch experimental data using the PEST 13.0 together with PHREEQC 3.1.2 codes and there is good agreement between measured and predicted data. Distribution of Pb(II) surface species on the diatomite calculated by PHREEQC 3.1.2 program indicates that the impurity cations (e.g. Al3+, Fe3+, etc.) in the diatomite play a leading role in the Pb(II) adsorption and dominant formation of complexes and additional electrostatic interaction are the main adsorption mechanism of Pb(II) on the diatomite under weak acidic conditions.

  19. To address surface reaction network complexity using scaling relations machine learning and DFT calculations

    International Nuclear Information System (INIS)

    Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas; Nørskov, Jens K.

    2017-01-01

    Surface reaction networks involving hydrocarbons exhibit enormous complexity with thousands of species and reactions for all but the very simplest of chemistries. We present a framework for optimization under uncertainty for heterogeneous catalysis reaction networks using surrogate models that are trained on the fly. The surrogate model is constructed by teaching a Gaussian process adsorption energies based on group additivity fingerprints, combined with transition-state scaling relations and a simple classifier for determining the rate-limiting step. The surrogate model is iteratively used to predict the most important reaction step to be calculated explicitly with computationally demanding electronic structure theory. Applying these methods to the reaction of syngas on rhodium(111), we identify the most likely reaction mechanism. Lastly, propagating uncertainty throughout this process yields the likelihood that the final mechanism is complete given measurements on only a subset of the entire network and uncertainty in the underlying density functional theory calculations.

  20. Monte Carlo calculation of secondary electron emission from carbon-surface by obliquely incident particles

    International Nuclear Information System (INIS)

    Ohya, Kaoru; Kawata, Jun; Mori, Ichiro

    1990-01-01

    Incidence angle dependences of secondary electron emission from a carbon surface by low energy electron and hydrogen atom are calculated using Monte Carlo simulations on the kinetic emission model. The calculation shows very small increase or rather decrease of the secondary electron yield with oblique incidence. It is explained in terms of not only multiple elastic collisions of incident particles with the carbon atoms but also small penetration depth of the particles comparable with the escape depth of secondary electrons. In addition, the two types of secondary electron emission are distinguished by using the secondary electron yield statistics; one is the emission due to trapped particles in the carbon, and the other is that due to backscattered particles. The high-yield component of the statistics on oblique incidence is more suppressed than those on normal incidence. (author)

  1. Surface water management: a user's guide to calculate a water balance using the CREAMS model

    International Nuclear Information System (INIS)

    Lane, L.J.

    1984-11-01

    The hydrologic component of the CREAMS model is described and discussed in terms of calculating a surface water balance for shallow land burial systems used for waste disposal. Parameter estimates and estimation procedures are presented in detail in the form of a user's guide. Use of the model is illustrated with three examples based on analysis of data from Los Alamos, New Mexico and Rock Valley, Nevada. Use of the model in design of trench caps for shallow land burial systems is illustrated with the example applications at Los Alamos

  2. Growth of binary solid solution single crystals and calculation of melt surface displacement velocity

    International Nuclear Information System (INIS)

    Agamaliyev, Z.A.; Tahirov, V.I.; Hasanov, Z.Y.; Quliyev, A.F.

    2007-01-01

    A binary solid solution single crystal growth method has been worked out. Cylinder feeding alloy with complex content distribution and truncated cone crucible are used. Second component distribution coefficient is more than unit. Content distribution along grown crystal is found by solving continuity equation. After reaching dynamic equilibrium state second component concentration in grown crystal is saturated the value of which is less than the average ona in the feeding alloy. Using the method Ge-Si perfect single crystals has been grown. Calculation method of melt surface displacement velocity has been offered as well

  3. Anisotropic scattering effect in calculations of nuclear reactor cells by the surface preseudosource method

    International Nuclear Information System (INIS)

    Laletin, N.I.; Sultanov, N.V.; Boyarinov, V.F.

    1992-01-01

    Estimation is fulfilled of an influence of scattering anisotropy on K ef the TRX and BAPL assemblies by the WIMS-D4 program in the transport (TA) and linear-anisotropic (LAA) approximations. It is shown that account for the scattering anisotropy in the LAA in comparison with TA decreases K ef by 0.8% for TRX assemblies and by 0.5-0.6% for BAPL ones. For more detailed account for the scattering anisotropy in calculations of cylindrical and cluster cells in the one-velocity approximation is developed a technique for account for the anisotropy in the methods of surface pseudosources

  4. Calculating the Maximum Density of the Surface Packing of Ions in Ionic Liquids

    Science.gov (United States)

    Kislenko, S. A.; Moroz, Yu. O.; Karu, K.; Ivaništšev, V. B.; Fedorov, M. V.

    2018-05-01

    The maximum density of monolayer packing on a graphene surface is calculated by means of molecular dynamics (MD) for ions of characteristic size and symmetry: 1-butyl-3-methylimidazolium [BMIM]+, tetrabutylammonium [TBA]+, tetrafluoroborate [BF4]-, dicyanamide [DCA]-, and bis(trifluoromethane) sulfonimide [TFSI]-. The characteristic orientations of ions in a closely packed monolayer are found. It is shown that the formation of a closely packed monolayer is possible for [DCA]- and [BF4]- anions only at surface charges that exceed the limit of the electrochemical stability of the corresponding ionic liquids. For the [TBA]+ cation, a monolayer structure can be observed at the charge of nearly 30 μC/cm2 attainable in electrochemical experiment.

  5. Calculated Fermi surface properties of LaSn3 and YSn3 under pressure

    International Nuclear Information System (INIS)

    Kanchana, V.

    2012-01-01

    The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn 3 and YSn 3 intermetallic compounds are studied under pressure within the frame work of density functional theory including spin-orbit coupling. The LaSn 3 Fermi surface consists of two sheets, of which the second is very complex. Under pressure a third sheet appears around compression V/V 0 =0.94, while a small topology changes in the second sheet is seen at compression V/V 0 =0.90. This may be in accordance with the anomalous behavior in the superconducting transition temperature observed in LaSn 3 , which has been suggested to reflect a Fermi surface topological transition, along with a non-monotonic pressure dependence of the density of states at the Fermi level. The similar behavior is not observed in YSn 3 for which the Fermi surface includes three sheets already at ambient conditions, and the topology remains unchanged under pressure. The reason for the difference in behavior between LaSn 3 and YSn 3 is the role of spin-orbit coupling and the hybridization of La-4f state with the Sn-p state in the vicinity of the Fermi level, which is well explained using the band structure calculation. The elastic constants and related mechanical properties are calculated at ambient as well as at elevated pressures. The elastic constants increase with pressure for both compounds and satisfy the conditions for mechanical stability under pressure. (author)

  6. Theoretical investigation of lead vapor adsorption on kaolinite surfaces with DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xinye [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China); Huang, Yaji, E-mail: heyyj@seu.edu.cn [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China); Pan, Zhigang [College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009 (China); Wang, Yongxing; Liu, Changqi [Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing 210096 (China)

    2015-09-15

    Highlights: • Al surface after dehydroxylation is active while Si surface is inert. • The active sites are the unsaturated Al atoms and O atoms losing H atom. • PbO is the most suitable species for adsorption. • Increasing the activities of Al atoms can enhance the performance of kaolinite. • Produce of amorphous silica is a potential path to enhance the performance of kaolinite. - Abstract: Kaolinite can be used as the in-furnace sorbent/additive to adsorb lead (Pb) vapor at high temperature. In this paper, the adsorptions of Pb atom, PbO molecule and PbCl{sub 2} molecule on kaolinie surfaces were investigated by density functional theory (DFT) calculation. Si surface is inert to Pb vapor adsorption while Al surfaces with dehydroxylation are active for the unsaturated Al atoms and the O atoms losing H atoms. The adsorption energy of PbO is much higher than that of Pb atom and PbCl{sub 2}. Considering the energy barriers, it is easy for PbO and PbCl{sub 2} to adsorb on Al surfaces but difficult to escape. The high energy barriers of de–HCl process cause the difficulties of PbCl{sub 2} to form PbO·Al{sub 2}O{sub 3}·2SiO{sub 2} with kaolinite. Considering the inertia of Si atoms and the activity of Al atoms after dehydroxylation, calcination, acid/alkali treatment and some other treatment aiming at amorphous silica producing and Al activity enhancement can be used as the modification measures to improve the performance of kaolinite as the in-furnace metal capture sorbent.

  7. Calculation of three-dimensional fluid flow with multiple free surfaces

    International Nuclear Information System (INIS)

    Vander Vorst, M.J.; Chan, R.K.C.

    1978-01-01

    This paper presents a method for computing incompressible fluid flows with multiple free surfaces which are not restricted in their orientation. The method is presented in the context of the three-dimensional flow in a Mark I reactor pressure suppression system immediately following a postulated loss of coolant accident. The assumption of potential flow is made. The numerical method is a mixed Eulerian-Lagrangian formulation with the interior treated as Eulerian and the free surfaces as Lagrangian. The accuracy of solution hinges on the careful treatment of two important aspects. First, the Laplace equation for the potential is solved at interior points of the Eulerian finite difference mesh using a three-dimensional ''irregular star'' so that boundary conditions can be imposed at the exact position of the free surface. Second, the Lagrangian free surfaces are composed of triangular elements, upon each vertex of which is applied the fully nonlinear Bernoulli equation. One result of these calculations is the transient load on the suppression vessel during the vent clearing and bubble formation events of a loss of coolant accident

  8. Methods for the calculation of derived working limits for surface contamination by low-toxicity radionuclides

    International Nuclear Information System (INIS)

    Gibson, J.A.B.; Wrixon, A.D.

    1979-01-01

    Surface contamination is often measured as an indication of the general spread of radioactive contamination in a particular place. Derived working limits, (DWLs) for surface contamination provide figures against which to assess the significance of measurements. Derived working limits for surface contamination were first established for use in the nuclear energy industry. They were designed to cope with a wide range of unspecified radionuclides and were therefore based on the assumption that the contamination was due to the presence of the most hazardous radionuclides, e.g. 90 Sr, 210 Pb, 226 Ra and 239 Pu. While this assumption may still be appropriate when the radionuclide mixture is unknown, there are now many specialized uses of particular low-toxicity radionuclides in universities, hospitals and general industry. If it is known that only a particular radionuclide is present, the general DWL can be replaced by a more specific value. The methods for calculating DWLs for some of the more commonly employed low-toxicity radionuclides are described. The exposure pathways considered are (a) external radiation of the skin and inhalation of airborne material from contaminated surfaces in active areas; (b) external irradiation of the skin and ingestion from contaminated skin. Some consideration is given to the effect of the revised dose equivalent limits in the most recent recommendations of ICRP. (author)

  9. Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

    International Nuclear Information System (INIS)

    Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

    2004-01-01

    We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

  10. Calculation of electrical potentials on the surface of a realistic head model by finite differences

    International Nuclear Information System (INIS)

    Lemieux, L.; McBride, A.; Hand, J.W.

    1996-01-01

    We present a method for the calculation of electrical potentials at the surface of realistic head models from a point dipole generator based on a 3D finite-difference algorithm. The model was validated by comparing calculated values with those obtained algebraically for a three-shell spherical model. For a 1.25 mm cubic grid size, the mean error was 4.9% for a superficial dipole (3.75 mm from the inner surface of the skull) pointing in the radial direction. The effect of generator discretization and node spacing on the accuracy of the model was studied. Three values of the node spacing were considered: 1, 1.25 and 1.5 mm. The mean relative errors were 4.2, 6.3 and 9.3%, respectively. The quality of the approximation of a point dipole by an array of nodes in a spherical neighbourhood did not depend significantly on the number of nodes used. The application of the method to a conduction model derived from MRI data is demonstrated. (author)

  11. Calculating the Jc, B, T surface for commercial niobium tin conductors using a reduced state model

    International Nuclear Information System (INIS)

    Green, M.A.

    1993-07-01

    This report presents a method for calculating the J c , B, T critical surface for commercial grade niobium tin given an effective T c and B c2 and J c over a range of magnetic inductions B. Given the effective T c and B c2 and J c , one can estimate the J c over a range of magnetic inductions from 0.1 T to 0.8 times effective B c2 and a range of temperatures from 1.5 K to about 14 K. The effects of conductor strain can also be estimated using the method. A comparison between calculated values of J c and measurements is illustrated for a number of cases. The method presented in this report can be used to estimate the performance of niobium tin in magnets at temperatures different from those where measured data is available. The method of calculating the J c can also be used to estimate the effects of superconductor magnetization on the field quality at low fields

  12. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    Science.gov (United States)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-11-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

  13. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    International Nuclear Information System (INIS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-01-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G 0 W 0 , GW 0 to partially self-consistent sc-GW 0 , as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW 0 -BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations

  14. First-principles calculation of adsorption of shale gas on CaCO3 (100) surfaces.

    Science.gov (United States)

    Luo, Qiang; Pan, Yikun; Guo, Ping; Wang, Zhouhua; Wei, Na; Sun, Pengfei; Liu, Yuxiao

    2017-06-16

    To demonstrate the adsorption strength of shale gas to calcium carbonate in shale matrix, the adsorption of shale gas on CaCO3 (100) surfaces was studied using the first-principles method, which is based on the density functional theory (DFT). The structures and electronic properties of CH4, C2H6, CO2 and N2 molecules were calculated by the generalized gradient approximation (GGA), for a coverage of 1 monolayer (ML). Under the same conditions, the density of states (DOS) of CaCO3 (100) surfaces before and after the adsorption of shale gas molecules at high-symmetry adsorption sites were compared. The results showed that the adsorption energies of CH4, C2H6, CO2 and N2 on CaCO3 (100) surfaces were between 0.2683 eV and -0.7388 eV. When a CH4 molecule was adsorbed at a hollow site and its 2 hydrogen atoms were parallel to the long diagonal (H3) on the CaCO3 (100) surface, it had the most stable adsorption, and the adsorption energy was only -0.4160 eV. The change of adsorption energy of CH4 was no more than 0.0535 eV. Compared with the DOS distribution of CH4 before adsorption, it shifted to the left overall after adsorption. At the same time, the partial density of states (PDOS) curves of CaCO3 (100) surfaces before and after adsorption basically overlapped. This work showed that the adsorption effect of shale gas on calcium carbonate is very weak, and the adsorption is physisorption at the molecular level.

  15. Three-phase short circuit calculation method based on pre-computed surface for doubly fed induction generator

    Science.gov (United States)

    Ma, J.; Liu, Q.

    2018-02-01

    This paper presents an improved short circuit calculation method, based on pre-computed surface to determine the short circuit current of a distribution system with multiple doubly fed induction generators (DFIGs). The short circuit current, injected into power grid by DFIG, is determined by low voltage ride through (LVRT) control and protection under grid fault. However, the existing methods are difficult to calculate the short circuit current of DFIG in engineering practice due to its complexity. A short circuit calculation method, based on pre-computed surface, was proposed by developing the surface of short circuit current changing with the calculating impedance and the open circuit voltage. And the short circuit currents were derived by taking into account the rotor excitation and crowbar activation time. Finally, the pre-computed surfaces of short circuit current at different time were established, and the procedure of DFIG short circuit calculation considering its LVRT was designed. The correctness of proposed method was verified by simulation.

  16. Research on Calculation of the IOL Tilt and Decentration Based on Surface Fitting

    Directory of Open Access Journals (Sweden)

    Lin Li

    2013-01-01

    Full Text Available The tilt and decentration of intraocular lens (IOL result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentration and the scanned angle, at which a piece of AS-OCT image was taken by the instrument, the IOL tilt and decentration were calculated. IOL tilt angle and decentration of each subject were given. Moreover, the horizontal and vertical tilt was also obtained. Accordingly, the possible errors of IOL tilt and decentration existed in the method employed by AS-OCT instrument. Based on 6–12 pieces of AS-OCT images at different directions, the tilt angle and decentration values were shown, respectively. The method of the surface fitting to the IOL surface can accurately analyze the IOL’s location, and six pieces of AS-OCT images at three pairs symmetrical directions are enough to get tilt angle and decentration value of IOL more precisely.

  17. Research on calculation of the IOL tilt and decentration based on surface fitting.

    Science.gov (United States)

    Li, Lin; Wang, Ke; Yan, Yan; Song, Xudong; Liu, Zhicheng

    2013-01-01

    The tilt and decentration of intraocular lens (IOL) result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentration) and the scanned angle, at which a piece of AS-OCT image was taken by the instrument, the IOL tilt and decentration were calculated. IOL tilt angle and decentration of each subject were given. Moreover, the horizontal and vertical tilt was also obtained. Accordingly, the possible errors of IOL tilt and decentration existed in the method employed by AS-OCT instrument. Based on 6-12 pieces of AS-OCT images at different directions, the tilt angle and decentration values were shown, respectively. The method of the surface fitting to the IOL surface can accurately analyze the IOL's location, and six pieces of AS-OCT images at three pairs symmetrical directions are enough to get tilt angle and decentration value of IOL more precisely.

  18. Error rate of automated calculation for wound surface area using a digital photography.

    Science.gov (United States)

    Yang, S; Park, J; Lee, H; Lee, J B; Lee, B U; Oh, B H

    2018-02-01

    Although measuring would size using digital photography is a quick and simple method to evaluate the skin wound, the possible compatibility of it has not been fully validated. To investigate the error rate of our newly developed wound surface area calculation using digital photography. Using a smartphone and a digital single lens reflex (DSLR) camera, four photographs of various sized wounds (diameter: 0.5-3.5 cm) were taken from the facial skin model in company with color patches. The quantitative values of wound areas were automatically calculated. The relative error (RE) of this method with regard to wound sizes and types of camera was analyzed. RE of individual calculated area was from 0.0329% (DSLR, diameter 1.0 cm) to 23.7166% (smartphone, diameter 2.0 cm). In spite of the correction of lens curvature, smartphone has significantly higher error rate than DSLR camera (3.9431±2.9772 vs 8.1303±4.8236). However, in cases of wound diameter below than 3 cm, REs of average values of four photographs were below than 5%. In addition, there was no difference in the average value of wound area taken by smartphone and DSLR camera in those cases. For the follow-up of small skin defect (diameter: <3 cm), our newly developed automated wound area calculation method is able to be applied to the plenty of photographs, and the average values of them are a relatively useful index of wound healing with acceptable error rate. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  19. Impact of thermoplastic mask on X-ray surface dose calculated with Monte Carlo code

    International Nuclear Information System (INIS)

    Zhao Yanqun; Li Jie; Wu Liping; Wang Pei; Lang Jinyi; Wu Dake; Xiao Mingyong

    2010-01-01

    Objective: To calculate the effects of thermoplastic mask on X-ray surface dose. Methods: The BEAMnrc Monte Carlo Code system, designed especially for computer simulation of radioactive sources, was performed to evaluate the effects of thermoplastic mask on X-ray surface dose.Thermoplastic mask came from our center with a material density of 1.12 g/cm 2 . The masks without holes, with holes size of 0.1 cm x 0.1 cm, and with holes size of 0. 1 cm x 0.2 cm, and masks with different depth (0.12 cm and 0.24 cm) were evaluated separately. For those with holes, the material width between adjacent holes was 0.1 cm. Virtual masks with a material density of 1.38 g/cm 3 without holes with two different depths were also evaluated. Results: Thermoplastic mask affected X-rays surface dose. When using a thermoplastic mask with the depth of 0.24 cm without holes, the surface dose was 74. 9% and 57.0% for those with the density of 1.38 g/cm 3 and 1.12 g/cm 3 respectively. When focusing on the masks with the density of 1.12 g/cm 3 , the surface dose was 41.2% for those with 0.12 cm depth without holes; 57.0% for those with 0. 24 cm depth without holes; 44.5% for those with 0.24 cm depth with holes size of 0.1 cm x 0.2 cm;and 54.1% for those with 0.24 cm depths with holes size of 0.1 cm x 0.1 cm.Conclusions: Using thermoplastic mask during the radiation increases patient surface dose. The severity is relative to the hole size and the depth of thermoplastic mask. The surface dose change should be considered in radiation planning to avoid severe skin reaction. (authors)

  20. Manual for calculating critical loads of heavy metals for soils and surface waters; preliminary guidelines for environmental quality criteria, calculation methods and input data

    NARCIS (Netherlands)

    Vries, de W.; Bakker, D.J.

    1996-01-01

    Methodologies are described for calculating critical loads of lead, cadmium, copper, zinc, nickel, chromium and mercury for soils and surface waters. The aspects which are discussed are: selection of a computation model, determination of environmental-quality criteria for the metals, collection of

  1. Oxide-cathode activation and surface temperature calculation of electron cooler

    International Nuclear Information System (INIS)

    Li Jie; Yang Xiaodong; Mao Lijun; Li Guohong; Yuan Youjin; Liu Zhanwen; Zhang Junhui; Yang Xiaotian; Ma Xiaoming; Yan Tailai

    2011-01-01

    The pollution on electron gun ceramic insulation of electron cooler restricted the operation of electron cooler at HIRFL-CSR main ring. To cool and accumulate ion beam well, the pollution was cleared and a new oxide-coated cathode was assembled. The processes of cathode replacement,vacuum chamber baking-out, and thermal decomposition of coating binders and alkaline earth metal carbonates, and cathode activation are presented. The electron gun perveance of 10.6 μA/V 1.5 was attained under the heating power of 60 W. The typical surface temperature of oxide-coated cathode that is calculated through grey-body radiation is 1 108 K which shows a comparable result to the experimental measurement 1 078 K. The perveance growth of electron gun during the electron cooler operation is also explained by partial activation of the cathode. (authors)

  2. The calculation of the surface dose in examinations following cardiac catheterization

    International Nuclear Information System (INIS)

    Ewen, K.

    1995-01-01

    It is inevitable in examinations requiring patient exposure to high doses that the investigators and medical assistants receive high wholebody doses on account of fray radiation and, occasionally, also high partial body doses (hands) on account of the useful beam range. A number of different circumstances are adding up to create this extreme situation. In this connection, a mathematical method for the calculation of the surface dose (cutaneous dose rate) is described that is based on sets of parameters commonly used in diagnostic radiology: Set I of parameters: Tube voltage - current strength of tube - distance between focus and skin; - set II of parameters: Incidence dose rate of image intensifier - distance between focus and skin -distance between image intensifier and plane of ray incidence (skin). (orig./VHE) [de

  3. Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

    International Nuclear Information System (INIS)

    Shokuhi Rad, Ali; Zareyee, Daryoush; Peyravi, Majid; Jahanshahi, Mohsen

    2016-01-01

    Highlights: • P1 and P4 are the most stable adsorption configurations for cytosine. • NBO analysis show n-type semiconductor property for both Al- and Ga-doped graphenes. • Important changes in the HOMO and LUMO of doped graphene upon adsorption of cytosine. • Increase in the conductivity of system when cytosine is adsorbed on doped graphenes. - Abstract: The adsorption of cytosine molecule on Al- and Ga- doped graphenes is studied using first-principles density functional theory (DFT) calculations. The energetically most stable geometries of cytosine on both Al- and Ga- doped graphenes are determined and the adsorption energies are calculated. The net charge of transfer as well as local charge of doped atoms upon adsorption of cytosine are studied by natural bond orbitals (NBO) analysis. Orbital hybridizing of complexes was searched by frontier molecular orbital theory (FMO), and density of states (DOS). Depending on the side of cytosine, there are four possible sites for its adsorption on doped graphene; denoted as P1, P2, P3, and P4, respectively. The order of binding energy in the case of Al-doped graphene is found as P1 > P4 > P3 > P2. Interestingly, the order in the case of Ga-doped graphene changes to: P4 ∼ P1 > P3 > P2. Both surfaces show superior adsorbent property, resulting chemisorption of cytosine, especially at P1 and P4 position configurations. The NBO charge analysis reveals that the charge transfers from Al- and Ga- doped graphene sheets to cytosine. The electronic properties of both surfaces undertake important changes after cytosine adsorption, which indicates notable change in its electrical conductivity.

  4. Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shokuhi Rad, Ali, E-mail: a.shokuhi@gmail.com [Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Zareyee, Daryoush [Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr (Iran, Islamic Republic of); Peyravi, Majid; Jahanshahi, Mohsen [Faculty of Chemical Engineering, Babol University of Technology, Babol (Iran, Islamic Republic of)

    2016-12-30

    Highlights: • P1 and P4 are the most stable adsorption configurations for cytosine. • NBO analysis show n-type semiconductor property for both Al- and Ga-doped graphenes. • Important changes in the HOMO and LUMO of doped graphene upon adsorption of cytosine. • Increase in the conductivity of system when cytosine is adsorbed on doped graphenes. - Abstract: The adsorption of cytosine molecule on Al- and Ga- doped graphenes is studied using first-principles density functional theory (DFT) calculations. The energetically most stable geometries of cytosine on both Al- and Ga- doped graphenes are determined and the adsorption energies are calculated. The net charge of transfer as well as local charge of doped atoms upon adsorption of cytosine are studied by natural bond orbitals (NBO) analysis. Orbital hybridizing of complexes was searched by frontier molecular orbital theory (FMO), and density of states (DOS). Depending on the side of cytosine, there are four possible sites for its adsorption on doped graphene; denoted as P1, P2, P3, and P4, respectively. The order of binding energy in the case of Al-doped graphene is found as P1 > P4 > P3 > P2. Interestingly, the order in the case of Ga-doped graphene changes to: P4 ∼ P1 > P3 > P2. Both surfaces show superior adsorbent property, resulting chemisorption of cytosine, especially at P1 and P4 position configurations. The NBO charge analysis reveals that the charge transfers from Al- and Ga- doped graphene sheets to cytosine. The electronic properties of both surfaces undertake important changes after cytosine adsorption, which indicates notable change in its electrical conductivity.

  5. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  6. Response surface methodology to simplify calculation of wood energy potency from tropical short rotation coppice species

    Science.gov (United States)

    Haqiqi, M. T.; Yuliansyah; Suwinarti, W.; Amirta, R.

    2018-04-01

    Short Rotation Coppice (SRC) system is an option to provide renewable and sustainable feedstock in generating electricity for rural area. Here in this study, we focussed on application of Response Surface Methodology (RSM) to simplify calculation protocols to point out wood chip production and energy potency from some tropical SRC species identified as Bauhinia purpurea, Bridelia tomentosa, Calliandra calothyrsus, Fagraea racemosa, Gliricidia sepium, Melastoma malabathricum, Piper aduncum, Vernonia amygdalina, Vernonia arborea and Vitex pinnata. The result showed that the highest calorific value was obtained from V. pinnata wood (19.97 MJ kg-1) due to its high lignin content (29.84 %, w/w). Our findings also indicated that the use of RSM for estimating energy-electricity of SRC wood had significant term regarding to the quadratic model (R2 = 0.953), whereas the solid-chip ratio prediction was accurate (R2 = 1.000). In the near future, the simple formula will be promising to calculate energy production easily from woody biomass, especially from SRC species.

  7. Calculating the optical properties of defects and surfaces in wide band gap materials

    Science.gov (United States)

    Deák, Peter

    2018-04-01

    The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

  8. A novel method of calculating the energy deposition curve of nanosecond pulsed surface dielectric barrier discharge

    International Nuclear Information System (INIS)

    He, Kun; Wang, Xinying; Lu, Jiayu; Cui, Quansheng; Pang, Lei; Di, Dongxu; Zhang, Qiaogen

    2015-01-01

    To obtain the energy deposition curve is very important in the fields to which nanosecond pulse dielectric barrier discharges (NPDBDs) are applied. It helps the understanding of the discharge physics and fast gas heating. In this paper, an equivalent circuit model, composed of three capacitances, is introduced and a method of calculating the energy deposition curve is proposed for a nanosecond pulse surface dielectric barrier discharge (NPSDBD) plasma actuator. The capacitance C d and the energy deposition curve E R are determined by mathematically proving that the mapping from C d to E R is bijective and numerically searching one C d that satisfies the requirement for E R to be a monotonically non-decreasing function. It is found that the value of capacitance C d varies with the amplitude of applied pulse voltage due to the change of discharge area and is dependent on the polarity of applied voltage. The bijectiveness of the mapping from C d to E R in nanosecond pulse volumetric dielectric barrier discharge (NPVDBD) is demonstrated and the feasibility of the application of the new method to NPVDBD is validated. This preliminarily shows a high possibility of developing a unified approach to calculate the energy deposition curve in NPDBD. (paper)

  9. Surface energy budget and thermal inertia at Gale Crater: Calculations from ground-based measurements.

    Science.gov (United States)

    Martínez, G M; Rennó, N; Fischer, E; Borlina, C S; Hallet, B; de la Torre Juárez, M; Vasavada, A R; Ramos, M; Hamilton, V; Gomez-Elvira, J; Haberle, R M

    2014-08-01

    The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia ( I ) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼10 4  m 2 to ∼10 7  m 2 . Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼10 2  m 2 . We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I  = 452 J m -2  K -1  s -1/2 (SI units used throughout this article) is found at YKB followed by PL with I  = 306 and RCK with I  = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars.

  10. The determination of surface of powders by BET method using nitrogen and krypton with computer calculation of the results

    International Nuclear Information System (INIS)

    Dembinski, W.; Zlotowski, T.

    1973-01-01

    A computer program written in FORTRAN language for calculations of final results of specific surface analysis based on BET theory has been described. Two gases - nitrogen and krypton were used. A technical description of measuring apparaturs is presented as well as theoretical basis of the calculations together with statistical analysis of the results for uranium compounds powders. (author)

  11. A new approach for calculation of volume confined by ECR surface and its area in ECR ion source

    International Nuclear Information System (INIS)

    Filippov, A.V.

    2007-01-01

    The volume confined by the resonance surface and its area are important parameters of the balance equations model for calculation of ion charge-state distribution (CSD) in the electron-cyclotron resonance (ECR) ion source. A new approach for calculation of these parameters is given. This approach allows one to reduce the number of parameters in the balance equations model

  12. SU-F-T-371: Development of a Linac Monte Carlo Model to Calculate Surface Dose

    Energy Technology Data Exchange (ETDEWEB)

    Prajapati, S; Yan, Y; Gifford, K [UT MD Anderson Cancer Center, Houston, TX (United States)

    2016-06-15

    Purpose: To generate and validate a linac Monte Carlo (MC) model for surface dose prediction. Methods: BEAMnrc V4-2.4.0 was used to model 6 and 18 MV photon beams for a commercially available linac. DOSXYZnrc V4-2.4.0 calculated 3D dose distributions in water. Percent depth dose (PDD) and beam profiles were extracted for comparison to measured data. Surface dose and at depths in the buildup region was measured with radiochromic film at 100 cm SSD for 4 × 4 cm{sup 2} and 10 × 10 cm{sup 2} collimator settings for open and MLC collimated fields. For the 6 MV beam, films were placed at depths ranging from 0.015 cm to 2 cm and for 18 MV, 0.015 cm to 3.5 cm in Solid Water™. Films were calibrated for both photon energies at their respective dmax. PDDs and profiles were extracted from the film and compared to the MC data. The MC model was adjusted to match measured PDD and profiles. Results: For the 6 MV beam, the mean error(ME) in PDD between film and MC for open fields was 1.9%, whereas it was 2.4% for MLC. For the 18 MV beam, the ME in PDD for open fields was 2% and was 3.5% for MLC. For the 6 MV beam, the average root mean square(RMS) deviation for the central 80% of the beam profile for open fields was 1.5%, whereas it was 1.6% for MLC. For the 18 MV beam, the maximum RMS for open fields was 3%, and was 3.1% for MLC. Conclusion: The MC model of a linac agreed to within 4% of film measurements for depths ranging from the surface to dmax. Therefore, the MC linac model can predict surface dose for clinical applications. Future work will focus on adjusting the linac MC model to reduce RMS error and improve accuracy.

  13. On the calculation of the free surface temperature of gas-tungsten-arc weld pools from first principles

    International Nuclear Information System (INIS)

    Choo, R.T.C.; Szekely, J.; David, S.A.

    1992-01-01

    By combining a mathematical model of the welding arc and of the weld pool, calculations are presented here to describe the free surface temperature of weld pools for spot welding operations. The novel aspects of the treatment include the calculation of the heat and current fluxes falling on the free weld pool surface from first principles, a realistic allowance for heat losses due to vaporization, and a realistic allowance for the temperature dependence of the surface tension. The most important finding reported in this article is that the free surface temperature of weld pools appears to be limited by Marangoni convection, rather than heat losses due to vaporization. Furthermore, it was found that once thermocapillary flow can produce high enough surface velocities (>25 cm/s), the precise nature of the relationship between temperature and surface tension will become less important

  14. Comparison of Dorris-Gray and Schultz methods for the calculation of surface dispersive free energy by inverse gas chromatography.

    Science.gov (United States)

    Shi, Baoli; Wang, Yue; Jia, Lina

    2011-02-11

    Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.

  15. Calculation of rectal dose surface histograms in the presence of time varying deformations

    International Nuclear Information System (INIS)

    Roeske, John C.; Spelbring, Danny R.; Vijayakumar, S.; Forman, Jeffrey D.; Chen, George T.Y.

    1996-01-01

    Purpose: Dose volume (DVH) and dose surface histograms (DSH) of the bladder and rectum are usually calculated from a single treatment planning scan. These DVHs and DSHs will eventually be correlated with complications to determine parameters for normal tissue complication probabilities (NTCP). However, from day to day, the size and shape of the rectum and bladder may vary. The purpose of this study is to compare a more accurate estimate of the time integrated DVHs and DSHs of the rectum (in the presence of daily variations in rectal shape) to initial DVHs/DSHs. Methods: 10 patients were scanned once per week during the course of fractionated radiotherapy, typically accumulating a total of six scans. The rectum and bladder were contoured on each of the studies. The model used to assess effects of rectal contour deformation is as follows: the contour on a given axial slice (see figure) is boxed within a rectangle. A line drawn parallel to the AP axis through the rectangle equally partitions the box. Starting at the intersection of the vertical line and the rectal contour, points on the contour are marked off representing the same rectal dose point, even in the presence of distortion. Corresponding numbered points are used to sample the dose matrix and create a composite DSH. The model assumes uniform stretching of the rectal contour for any given axial cut, and no twist of the structure or vertical displacement. A similar model is developed for the bladder with spherical symmetry. Results: Normalized DSHs (nDSH) for each CT scan were calculated as well as the time averaged nDSH over all scans. These were compared with the nDSH from the initial planning scan. Individual nDSHs differed by 8% surface area irradiated at the 80% dose level, to as much as 20% surface area in the 70-100% dose range. DSH variations are due to position and shape changes in the rectum during different CT scans. The spatial distribution of dose is highly variable, and depends on the field

  16. Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (000 anti 1)

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Sougata; Jasper-Toennies, Torben; Hack, Michael; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel (Germany)

    2011-07-01

    The structure and electronic properties of the ZnO(0001) and ZnO(000 anti 1) surfaces as studied by density functional calculations are presented. The stability of the surface has already been investigated by various groups. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1 x 1)-surface, (2 x 2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified. Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(000 anti 1), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

  17. Effects of Cu intercalation on the graphene/Ni(111) surface: density-functional calculations

    International Nuclear Information System (INIS)

    Kwon, Se Gab; Kang, Myung Ho

    2012-01-01

    The Cu-intercalated graphene/Ni(111) surface has been studied by using density-functional theory calculations. We find that (1) the intercalation-induced decoupling between graphene and the Ni(111) substrate begins sharply at a Cu coverage of about 0.75 ML, (2) at the optimal Cu coverage of 1 ML, graphene recovers an almost ideal Dirac-cone band structure with no band gap, and (3) the Dirac point is located at 0.17 eV below the Fermi level, indicating a small charge transfer from the substrate. Cu thus plays essentially the same role as Au in realizing quasi-free-standing graphene by intercalation. Our charge character analysis shows that the Dirac-cone bands near the Fermi level reveal a weakening of their π character when crossing the Ni d bands, suggesting that the resulting low Dirac-cone intensity could possibly be the origin of the recent photoemission report of a relatively large band gap of 0.18 eV.

  18. Magnetism of CrO overlayers on Fe(001)bcc surface: first principles calculations

    Science.gov (United States)

    Félix-Medina, Raúl Enrique; Leyva-Lucero, Manuel Andrés; Meza-Aguilar, Salvador; Demangeat, Claude

    2018-04-01

    Riva et al. [Surf. Sci. 621, 55 (2014)] as well as Calloni et al. [J. Phys.: Condens. Matter 26, 445001 (2014)] have studied the oxydation of Cr films deposited on Fe(001)bcc through low-energy electron diffraction, Auger electron spectroscopy and scanning tunneling microscopy. In the present work we perform a density functional approach within Quantum Expresso code in order to study structural and magnetic properties of CrO overlayers on Fe(001)bcc. The calculations are performed using DFT+U. The investigated systems include O/Cr/Fe(001)bcc, Cr/O/Fe(001)bcc, Cr0.25O0.75/Fe(001)bcc, as well as the O coverage Ox/Cr/Fe(001)bcc (x = 0.25; 0.50). We have found that the ordered CrO overlayer presents an antiferromagnetic coupling between Cr and Fe atoms. The O atoms are located closer to the Fe atoms of the surface than the Cr atoms. The ground state of the systems O/Cr/Fe(001)bcc and Cr/O/Fe(001)bcc corresponds to the O/Cr/Fe(001)bcc system with a magnetic coupling c(2 × 2). The effect of the O monolayer on Cr/Fe(001)bcc changes the ground state from p(1 × 1) ↓ to c(2 × 2) and produces an enhancement of the magnetic moments. The Ox overlayer on Cr/Fe(001)bcc produces an enhancement of the Cr magnetic moments.

  19. Optimization of simultaneous ultrasonic-assisted extraction of water-soluble and fat-soluble characteristic constituents from Forsythiae Fructus Using response surface methodology and high-performance liquid chromatography.

    Science.gov (United States)

    Xia, Yong-Gang; Yang, Bing-You; Liang, Jun; Wang, Di; Yang, Qi; Kuang, Hai-Xue

    2014-07-01

    The compounds (+)-pinoresinol-β-glucoside (1) forsythiaside, (2) phillyrin (3) and phillygenin (4) were elucidated to be the characteristic constituents for quality control of Forsythiae Fructus extract by chromatographic fingerprint in 2010 edition of Chinese Pharmacopoeia due to their numerous important pharmacological actions. It is of great interest to extract these medicinally active constituents from Forsythiae Fructus simultaneously. In this study, a new ultrasound-assisted extraction (UAE) method was developed for the simultaneous extraction of biological components 1-4 in Forsythiae Fructus. The quantitative effects of extraction time, ratio of liquid to solid, extraction temperature, and methanol concentration on yield of these four important biological constituents from Forsythiae Fructus were investigated using response surface methodology with Box-Behnken design. The compounds 1-4 extracted by UAE were quantitative analysis by high-performance liquid chromatography-photodiode array detect (HPLC-PAD), and overall desirability (OD), the geometric mean of the contents of four major biological components, was used as a marker to evaluate the extraction efficiency. By solving the regression equation and analyzing 3-D plots, the optimum condition was at extraction temperature 70°C, time 60 min, ratio of liquid to solid 20, and methanol concentration 76.6%. Under these conditions, extraction yields of compounds 1-4 were 2.92 mg/g, 52.10 mg/g, 0.90 mg/g and 0.57 mg/g, respectively, which were in good agreement with the predicted OD values. In order to achieve a similar yield as UAE, soxhlet extraction required at least 6 h and maceration extraction required much longer time of 24 h. Established UAE method has been successfully applied to sample preparation for the quality control of Forsythiae Fructus. Additionally, a quadrupole time-of-flight mass spectrometry was applied to the structural confirmation of analytes from the complex matrices acquired by UAE

  20. Optimization of simultaneous ultrasonic-assisted extraction of water-soluble and fat-soluble characteristic constituents from Forsythiae Fructus Using response surface methodology and high-performance liquid chromatography

    Science.gov (United States)

    Xia, Yong-Gang; Yang, Bing-You; Liang, Jun; Wang, Di; Yang, Qi; Kuang, Hai-Xue

    2014-01-01

    Background: The compounds (+)-pinoresinol-β-glucoside (1) forsythiaside, (2) phillyrin (3) and phillygenin (4) were elucidated to be the characteristic constituents for quality control of Forsythiae Fructus extract by chromatographic fingerprint in 2010 edition of Chinese Pharmacopoeia due to their numerous important pharmacological actions. It is of great interest to extract these medicinally active constituents from Forsythiae Fructus simultaneously. Materials and Methods: In this study, a new ultrasound-assisted extraction (UAE) method was developed for the simultaneous extraction of biological components 1-4 in Forsythiae Fructus. The quantitative effects of extraction time, ratio of liquid to solid, extraction temperature, and methanol concentration on yield of these four important biological constituents from Forsythiae Fructus were investigated using response surface methodology with Box-Behnken design. The compounds 1-4 extracted by UAE were quantitative analysis by high-performance liquid chromatography-photodiode array detect (HPLC-PAD), and overall desirability (OD), the geometric mean of the contents of four major biological components, was used as a marker to evaluate the extraction efficiency. Results: By solving the regression equation and analyzing 3-D plots, the optimum condition was at extraction temperature 70°C, time 60 min, ratio of liquid to solid 20, and methanol concentration 76.6%. Under these conditions, extraction yields of compounds 1-4 were 2.92 mg/g, 52.10 mg/g, 0.90 mg/g and 0.57 mg/g, respectively, which were in good agreement with the predicted OD values. In order to achieve a similar yield as UAE, soxhlet extraction required at least 6 h and maceration extraction required much longer time of 24 h. Established UAE method has been successfully applied to sample preparation for the quality control of Forsythiae Fructus. Additionally, a quadrupole time-of-flight mass spectrometry was applied to the structural confirmation of analytes

  1. Resinous constituent extracting process

    Energy Technology Data Exchange (ETDEWEB)

    Sayer, W F

    1947-10-07

    The method of recovering oily constituents from coal or oil shale comprising the saturation of coal or oil shale in a sealed vessel with an organic solution having a boiling point at atmospheric pressure of not exceeding 220/sup 0/C, elevating the temperature within the vessel to a temperature below the cracking temperature of the constituents and maintaining the pressure within the vessel below 51 pounds, to extract the oily material from the coal or oil shale and subsequently separating the solvent from the oily material.

  2. Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations.

    Science.gov (United States)

    Kim, Ji-Su; Kim, Byung-Kook; Kim, Yeong-Cheol

    2015-10-01

    We investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles.

  3. Nuclei with exotic constituents

    International Nuclear Information System (INIS)

    Yamazaki, Toshimitsu.

    1990-08-01

    We discuss various interesting features in the behavior of exotic constituents of nuclei such as hyperons and mesons, in particular, with emphases on the aspect of exotic halos which are formed in general by short-range repulsion and long-range attraction. Specifically, Λ and Σ hypernuclei and pionic nuclei are discussed. (author)

  4. Constituents of Chondria armata

    Digital Repository Service at National Institute of Oceanography (India)

    Govenkar, M.B.; Wahidullah, S.

    A novel long chain fatty ester, pentyl hentriacontanoate 1 and an orange red pigment, caulerpin 2 have been isolated and characterised from a red alga Chondria armata. The pigment caulerpin hitherto known to be a constituent of green algae of genus...

  5. Tetrahedral cluster and pseudo molecule: New approaches to Calculate Absolute Surface Energy of Zinc Blende (111)/(-1-1-1) Surface

    Science.gov (United States)

    Zhang, Yiou; Zhang, Jingzhao; Tse, Kinfai; Wong, Lun; Chan, Chunkai; Deng, Bei; Zhu, Junyi

    Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(-1-1-1) surfaces energies of Si, GaP, GaAs, and ZnS with high self-consistency. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth. We would like to thank Su-huai Wei for helpful discussions. Computing resources were provided by the High Performance Cluster Computing Centre, Hong Kong Baptist University. This work was supported by the start-up funding and direct Grant with the Project.

  6. He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    MartInez-Casado, R [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Miret-Artes, S [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 123, 28006 Madrid (Spain); Meyer, B [Interdisziplinaeres Zentrum fuer Molekulare Materialien ICMM and Computer-Chemie-Centrum CCC, Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Naegelsbachstrasse 25, 91052 Erlangen (Germany); Traeger, F [Lehrstuhl fuer Physikalische Chemie I, Ruhr-Universitaet Bochum, 44801 Bochum (Germany); Woell, Ch, E-mail: r.martinezcasado@imperial.ac.u [Institut fuer Funktionelle Grenzflaechen, Karlsruher Institut fuer Technologie KIT, Kaiserstrasse 12, 76131 Karlsruhe (Germany)

    2010-08-04

    Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(101-bar0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(101-bar0) and He-H{sub 2}O/ZnO(101-bar0) have been obtained from density functional theory calculations within the Esbjerg-Noerskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis.

  7. Effect of micrometric hot spots on surface temperature measurement and flux calculation in the middle and long infrared

    International Nuclear Information System (INIS)

    Delchambre, E; Counsell, G; Kirk, A

    2009-01-01

    The non-uniformity of the target temperature due to micrometric hot spots (Hermann et al 2004 Phys. Scr. T 111 98) is an explanation for the experimental fact that near-infrared measurements yield higher temperature values than mid-infrared measurements (Hildebrandt et al 2003 InfraMation 2003 Proc. (Las Vegas, USA, October 2003), Delchambre et al 2005 J. Nucl. Mater. 337-339 1069). The issue of micrometric hot spot disturbance in the surface temperature (T surf ) measurement and heat load calculation is addressed in this paper. The theoretical investigation at 3, 5 and 12 μm and experiments in the range 3.5-5 μm indicate that the surface state can play an important role in the non-uniform heating surface and consequently in the overestimation of the bulk temperature. The contribution of the hot spots to temperature measurements and flux calculations has been simulated at different wavelengths. Calculations show that (1) the overestimation of the bulk temperature decreases with the wavelength and (2) the overestimation depends on the temperature difference, ΔT, between the bulk and the micrometric hot spots. In addition, experiments have been carried out in order to compare the flux calculations at different wavelengths on different graphite (polished, dusty). The results obtained are very sensitive to the surface state pointing out the difficulties in improving the heat flux calculation model, since the surface state can change during the plasma discharges. This paper shows that the problem of non-homogenous surface temperature can be significantly diminished on working at longer wavelengths.

  8. Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

    DEFF Research Database (Denmark)

    Aldén, M.; Abrikosov, I. A.; Johansson, B.

    1994-01-01

    of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green......'s-function impurity technique in a comprehensive study of the surface core-level shifts (SCLS) of the 4d and 5d transition metals. In those cases, where observed data refer to single crystals, we obtain good agreement with experiment, whereas the calculations typically underestimate the measured shift obtained from...

  9. A Mathematical Method to Calculate Tumor Contact Surface Area: An Effective Parameter to Predict Renal Function after Partial Nephrectomy.

    Science.gov (United States)

    Hsieh, Po-Fan; Wang, Yu-De; Huang, Chi-Ping; Wu, Hsi-Chin; Yang, Che-Rei; Chen, Guang-Heng; Chang, Chao-Hsiang

    2016-07-01

    We proposed a mathematical formula to calculate contact surface area between a tumor and renal parenchyma. We examined the applicability of using contact surface area to predict renal function after partial nephrectomy. We performed this retrospective study in patients who underwent partial nephrectomy between January 2012 and December 2014. Based on abdominopelvic computerized tomography or magnetic resonance imaging, we calculated the contact surface area using the formula (2*π*radius*depth) developed by integral calculus. We then evaluated the correlation between contact surface area and perioperative parameters, and compared contact surface area and R.E.N.A.L. (Radius/Exophytic/endophytic/Nearness to collecting system/Anterior/Location) score in predicting a reduction in renal function. Overall 35, 26 and 45 patients underwent partial nephrectomy with open, laparoscopic and robotic approaches, respectively. Mean ± SD contact surface area was 30.7±26.1 cm(2) and median (IQR) R.E.N.A.L. score was 7 (2.25). Spearman correlation analysis showed that contact surface area was significantly associated with estimated blood loss (p=0.04), operative time (p=0.04) and percent change in estimated glomerular filtration rate (p contact surface area and R.E.N.A.L. score independently affected percent change in estimated glomerular filtration rate (p contact surface area was a better independent predictor of a greater than 10% change in estimated glomerular filtration rate compared to R.E.N.A.L. score (AUC 0.86 vs 0.69). Using this simple mathematical method, contact surface area was associated with surgical outcomes. Compared to R.E.N.A.L. score, contact surface area was a better predictor of functional change after partial nephrectomy. Copyright © 2016 American Urological Association Education and Research, Inc. Published by Elsevier Inc. All rights reserved.

  10. Soil heat flux calculation for sunlit and shaded surfaces under row crops: 1 - Model Development and sensitivity analysis

    Science.gov (United States)

    Soil heat flux at the surface (G0) is strongly influenced by whether the soil is shaded or sunlit, and therefore can have large spatial variability for incomplete vegetation cover, such as across the interrows of row crops. Most practical soil-plant-atmosphere energy balance models calculate G0 as a...

  11. 40 CFR 63.5752 - How do I calculate the organic HAP content of aluminum recreational boat surface coatings?

    Science.gov (United States)

    2010-07-01

    ... Manufacturing Standards for Aluminum Recreational Boat Surface Coating Operations § 63.5752 How do I calculate... fraction of organic HAP in coating i, kilograms of organic HAP per kilogram of coating. p = number of..., activator, or additive k, kilograms per liter. Wk= mass fraction of organic HAP in thinner, activator, or...

  12. Hazardous constituent source term. Revision 2

    International Nuclear Information System (INIS)

    1994-01-01

    The Department of Energy (DOE) has several facilities that either generate and/or store transuranic (TRU)-waste from weapons program research and production. Much of this waste also contains hazardous waste constituents as regulated under Subtitle C of the Resource Conservation and Recovery Act (RCRA). Toxicity characteristic metals in the waste principally include lead, occurring in leaded rubber gloves and shielding. Other RCRA metals may occur as contaminants in pyrochemical salt, soil, debris, and sludge and solidified liquids, as well as in equipment resulting from decontamination and decommissioning activities. Volatile organic compounds (VOCS) contaminate many waste forms as a residue adsorbed on surfaces or occur in sludge and solidified liquids. Due to the presence of these hazardous constituents, applicable disposal regulations include land disposal restrictions established by Hazardous and Solid Waste Amendments (HSWA). The DOE plans to dispose of TRU-mixed waste from the weapons program in the Waste Isolation Pilot Plant (WIPP) by demonstrating no-migration of hazardous constituents. This paper documents the current technical basis for methodologies proposed to develop a post-closure RCRA hazardous constituent source term. For the purposes of demonstrating no-migration, the hazardous constituent source term is defined as the quantities of hazardous constituents that are available for transport after repository closure. Development of the source term is only one of several activities that will be involved in the no-migration demonstration. The demonstration will also include uncertainty and sensitivity analyses of contaminant transport

  13. Adsorption and structure of water on kaolinite surfaces: possible insight into ice nucleation from grand canonical monte carlo calculations.

    Science.gov (United States)

    Croteau, T; Bertram, A K; Patey, G N

    2008-10-30

    Grand canonical Monte Carlo calculations are used to determine water adsorption and structure on defect-free kaolinite surfaces as a function of relative humidity at 235 K. This information is then used to gain insight into ice nucleation on kaolinite surfaces. Results for both the SPC/E and TIP5P-E water models are compared and demonstrate that the Al-surface [(001) plane] and both protonated and unprotonated edges [(100) plane] strongly adsorb at atmospherically relevant relative humidities. Adsorption on the Al-surface exhibits properties of a first-order process with evidence of collective behavior, whereas adsorption on the edges is essentially continuous and appears dominated by strong water lattice interactions. For the protonated and unprotonated edges no structure that matches hexagonal ice is observed. For the Al-surface some of the water molecules formed hexagonal rings. However, the a o lattice parameter for these rings is significantly different from the corresponding constant for hexagonal ice ( Ih). A misfit strain of 14.0% is calculated between the hexagonal pattern of water adsorbed on the Al-surface and the basal plane of ice Ih. Hence, the ring structures that form on the Al-surface are not expected to be good building-blocks for ice nucleation due to the large misfit strain.

  14. Chemical constituents of Asparagus

    Science.gov (United States)

    Negi, J. S.; Singh, P.; Joshi, G. P.; Rawat, M. S.; Bisht, V. K.

    2010-01-01

    Asparagus species (family Liliaceae) are medicinal plants of temperate Himalayas. They possess a variety of biological properties, such as being antioxidants, immunostimulants, anti-inflammatory, antihepatotoxic, antibacterial, antioxytocic, and reproductive agents. The article briefly reviews the isolated chemical constituents and the biological activities of the plant species. The structural formula of isolated compounds and their distribution in the species studied are also given. PMID:22228964

  15. Inorganic Constituents in Coal

    Directory of Open Access Journals (Sweden)

    Rađenović A.

    2006-02-01

    Full Text Available Coal contains not only organic matter but also small amounts of inorganic constituents. More thanone hundred different minerals and virtually every element in the periodic table have been foundin coal. Commonly found group minerals in coal are: major (quartz, pyrite, clays and carbonates,minor, and trace minerals. Coal includes a lot of elements of low mass fraction of the orderof w=0.01 or 0.001 %. They are trace elements connected with organic matter or minerals comprisedin coal. The fractions of trace elements usually decrease when the rank of coal increases.Fractions of the inorganic elements are different, depending on the coal bed and basin. A varietyof analytical methods and techniques can be used to determine the mass fractions, mode ofoccurrence, and distribution of organic constituents in coal. There are many different instrumentalmethods for analysis of coal and coal products but atomic absorption spectroscopy – AAS is theone most commonly used. Fraction and mode of occurrence are one of the main factors that haveinfluence on transformation and separation of inorganic constituents during coal conversion.Coal, as an important world energy source and component for non-fuels usage, will be continuouslyand widely used in the future due to its relatively abundant reserves. However, there is aconflict between the requirements for increased use of coal on the one hand and less pollution onthe other. It’s known that the environmental impacts, due to either coal mining or coal usage, canbe: air, water and land pollution. Although, minor components, inorganic constituents can exert asignificant influence on the economic value, utilization, and environmental impact of the coal.

  16. Successes and failures of the constituent quark model

    International Nuclear Information System (INIS)

    Lipkin, H.J.

    1982-01-01

    Our approach considers the model as a possible bridge between QCD and the experimental data and examines its predictions to see where these succeed and where they fail. We also attempt to improve the model by looking for additional simple assumptions which give better fits to the experimental data. But we avoid complicated models with too many ad hoc assumptions and too many free parameters; these can fit everything but teach us nothing. We define our constituent quark model by analogy with the constituent electron model of the atom and the constituent nucleon model of the nucleus. In the same way that an atom is assumed to consist only of constituent electrons and a central Coulomb field and a nucleus is assumed to consist only of constituent nucleons hadrons are assumed to consist only of their constituent valence quarks with no bag, no glue, no ocean, nor other constituents. Although these constituent models are oversimplified and neglect other constituents we push them as far as we can. Atomic physics has photons and vacuum polarization as well as constituent electrons, but the constituent model is adequate for calculating most features of the spectrum when finer details like the Lamb shift are neglected. 54 references

  17. Human platelet glycoprotein Ia. One component is only expressed on the surface of activated platelets and may be a granule constituent

    International Nuclear Information System (INIS)

    Bienz, D.; Clemetson, K.J.

    1989-01-01

    Glycoprotein Ia (GP Ia) is a relatively minor component of human blood platelets thought to be a receptor involved in collagen-induced platelet activation. However, some difficulties exist with the definition of this glycoprotein. The expression of GP Ia on resting (prostacyclin analogue-treated) and thrombin-activated platelets was compared by surface labeling with 125 I-lactoperoxidase. Intact platelets or platelets solubilized in sodium dodecyl sulfate were labeled with periodate/[ 3 H]NaBH 4 . Analysis on two-dimensional isoelectric focusing/sodium dodecyl sulfate-polyacrylamide gel electrophoresis gels showed that GP Ia is very poorly labeled in resting platelets. After activation a new spot (GP Ia*) appears with the same relative molecular mass as GP Ia under reducing conditions. GP Ia and Ia* can be clearly separated by two-dimensional nonreduced/reduced gel electrophoresis. Therefore, two glycoproteins which have been termed GP Ia exist in platelets with similar molecular weight and pI under reducing conditions. One of these (GP Ia*) is only surface-labeled when platelets are activated, indicating that it is only exposed on the surface of activated platelets. Supernatant from activated platelets contains this glycoprotein as well as other granule components. This glycoprotein is missing in platelets from two patients with collagen-response defects

  18. FreeSASA: An open source C library for solvent accessible surface area calculations [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Simon Mitternacht

    2016-02-01

    Full Text Available Calculating solvent accessible surface areas (SASA is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards’ and Shrake and Rupley’s approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  19. Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals.

    Science.gov (United States)

    Nandi, Prithwish Kumar; Valsakumar, M C; Chandra, Sharat; Sahu, H K; Sundar, C S

    2010-09-01

    We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare the relative performance of local density approximation (LDA) and generalized gradient approximation (GGA) for predicting such physical properties for these metals. We also make a relative study between two different flavors of GGA exchange correlation functional, namely PW91 and PBE. These calculations show that there is a discrepancy between DFT calculations and experimental data. In order to understand this discrepancy in the calculation of vacancy formation energy, we introduce a correction for the surface intrinsic error corresponding to an exchange correlation functional using the scheme implemented by Mattsson et al (2006 Phys. Rev. B 73 195123) and compare the effectiveness of the correction scheme for Al and the 3d transition metals.

  20. Oxide nanostructures on a Nb surface and related systems: experiments and ab initio calculations

    International Nuclear Information System (INIS)

    Kuznetsov, Mikhail V; Razinkin, A S; Ivanovskii, Alexander L

    2011-01-01

    This review discusses the state of the art in two related research areas: the surfaces of niobium and of its related group IV-VI transition metals, and surface (primarily oxide) nanostructures that form on niobium (and group IV-VI d-metals) due to gas adsorption or impurity diffusion from the bulk. Experimental (X-ray photoelectron spectroscopy, photoelectron diffraction, scanning tunneling microscopy) and theoretical (ab initio simulation) results on d-metal surfaces are summarized and reviewed. (reviews of topical problems)

  1. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  2. A Modified Approach in Modeling and Calculation of Contact Characteristics of Rough Surfaces

    Directory of Open Access Journals (Sweden)

    J.A. Abdo

    2005-12-01

    Full Text Available A mathematical formulation for the contact of rough surfaces is presented. The derivation of the contact model is facilitated through the definition of plastic asperities that are assumed to be embedded at a critical depth within the actual surface asperities. The surface asperities are assumed to deform elastically whereas the plastic asperities experience only plastic deformation. The deformation of plastic asperities is made to obey the law of conservation of volume. It is believed that the proposed model is advantageous since (a it provides a more accurate account of elasticplastic behavior of surfaces in contact and (b it is applicable to model formulations that involve asperity shoulder-to shoulder contact. Comparison of numerical results for estimating true contact area and contact force using the proposed model and the earlier methods suggest that the proposed approach provides a more realistic prediction of elastic-plastic contact behavior.

  3. Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

    International Nuclear Information System (INIS)

    Loevvik, O.M.

    2004-01-01

    LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface

  4. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  5. Three-Dimensional Elasto-Plastic Calculations Using Yield Surfaces with Corner Discontinuities

    DEFF Research Database (Denmark)

    Clausen, Johan; Andersen, Lars; Damkilde, Lars

    2009-01-01

    This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples.......This paper presents a simple and efficient way of dealing with the corners found in many yield surfaces, especially in geotechnical engineering. The efficiency of the method is demonstrated through three-dimensional computational examples....

  6. Calculation of Reflectance and Transmittance of Coating With Optically Rough Surfaces

    International Nuclear Information System (INIS)

    El-Depsy, A.; Shawky, A.M.

    2011-01-01

    For ideal surfaces, components of the reflected beam are related to the components of the incident beam by Fresnel reflection equation. The surfaces encountered in engineering applications deviate from ideal as a result of roughness, oxidization and contamination; hence the Radiative properties of these real surfaces differ greatly from those predicted by electromagnetic theory. In regard to problems of radiative heat transfer; the roughness of surfaces may be divided into two categories: (1) small surface irregularities such that the incident radiation cannot undergo more than a single reflection, (2) deep cavities in which the incident radiation undergoes multi-reflection. The normally incident radiation from rough surface having small irregularities is reflected partly specularly and partly diffusely [1]. Kubelka-Munk theory (K-M) [2] describes optical characteristics (e.g. reflectance, transmittance and absorbance) by a variety of light scattering media including paints, textiles and papers, and It is widely used in various industrial applications. Moder developments in radiative transfer theory (RTT) enable the derivation of (K-M) parameters from first principles [3]. Kubelka and Munk proposed a theory based on a model of two light fluxes travelling in the forward and backward directions. Subsequently a number of authors refined the theory and compared it with experimental data [4]. Several authors attempted to relate the Kubelka- Munk coefficients to the transport coefficients [5,6

  7. Hydrodynamical model with massless constituents

    International Nuclear Information System (INIS)

    Chiu, C.B.; Wang, K.H.

    1974-01-01

    Within the constituent hydrodynamical model, it is shown that the total number of constituents is conserved, if these constituents are massless and satisfy the Fermi-Dirac distribution. A simple scheme for the transition from the constituent-phase to the hadron-phase is suggested, and the hadron inclusive momentum spectra are presented for this case. This phase transition scheme predicts the average transverse momentum of meson resonances which is compatible with the data. (U.S.)

  8. Verification of heat flux and temperature calculation on the control rod outer surface

    Science.gov (United States)

    Taler, Jan; Cebula, Artur

    2011-12-01

    The paper presents heat transfer calculation results concerning a control rod of Forsmark Nuclear Power Plant (NPP). The part of the control rod, which is the object of interest, is surrounded by a mixing region of hot and cold flows and, as a consequence, is subjected to thermal fluctuations. The paper describes a numerical test which validates the method based on the solution of the inverse heat conduction problem (IHCP). The comparison of the results achieved by two methods, computational fluid dynamics (CFD) simulations and IHCP, including a description of the IHCP method used in the calculation process, shows a very good agreement between the methods.

  9. Test calculations of photoneutrons emission from surface of uranium sphere irradiated by 28 MeV electrons

    International Nuclear Information System (INIS)

    Blokhin, A.I.; Degtyarev, I.I.

    2002-01-01

    In this paper the results of physical verification for the BOFOD photonuclear data files are reported, available for the uranium isotopes U 235 , U 238 . These results were compared with calculated data by the parameterization driven model of photonuclear reaction and experimental data. Experimental data of photoneutron yields from surface of uranium sphere irradiated by 28 MeV electrons are used for a verification. Both calculations have been carried out with the RTS and T general purpose Monte Carlo code with detailed electron-photon-nucleon transport simulation using the ENDF/B-VI and EPDL evaluated data libraries

  10. Focused-ion-beam-fabricated Au nanorods coupled with Ag nanoparticles used as surface-enhanced Raman scattering-active substrate for analyzing trace melamine constituents in solution

    International Nuclear Information System (INIS)

    Sivashanmugan, Kundan; Liao, Jiunn-Der; Liu, Bernard Haochih; Yao, Chih-Kai

    2013-01-01

    Graphical abstract: -- Highlights: •Well-ordered Au-nanorod array with a controlled tip ring diameter (Au N Rs d ) is made by focused ion beam. •Au N Rs d coupled with Ag nanoparticles (Ag NPs/Au N Rs d ) is competent to sense target molecules in a solution. •Ag NPs/Au N Rs d SERS active substrate can detect a single molecule of crystal violet. •Ag NPs/Au N Rs d as a SERS-active substrate can distinguish melamine contaminants at low concentrations (e.g., 10 −12 M). -- Abstract: A well-ordered Au-nanorod array with a controlled tip ring diameter (Au N Rs d ) was fabricated using the focused ion beam method. Au N Rs d was then coupled with Ag nanoparticles (Ag NPs) to bridge the gaps among Au nanorods. The effect of surface-enhanced Raman scattering (SERS) on Au N Rs d and Ag NPs/Au N Rs d was particularly verified using crystal violet (CV) as the molecular probe. Raman intensity obtained from a characteristic peak of CV on Au N Rs d was estimated by an enhancement factor of ≈10 7 in magnitude, which increased ≈10 12 in magnitude for that on Ag NPs/Au N Rs d . A highly SERS-active Ag NPs/Au N Rs d was furthermore applied for the detection of melamine (MEL) at very low concentrations. Raman-active peaks of MEL (10 −3 to 10 −12 M) in water or milk solution upon Au N Rs d or Ag NPs/Au N Rs d were well distinguished. The peaks at 680 and 702 cm −1 for MEL molecules were found suitable to be used as the index for sensing low-concentration MEL in a varied solution, while that at 1051 cm −1 was practical to interpret MEL molecules in water or milk solution bonded with Au (i.e., Au N Rs d ) or Ag (i.e., Ag NPs/Au N Rs d ) surface. At the interface of Ag NPs/Au N Rs d and MEL molecules in milk solution, a laser-induced electromagnetic field or hotspot effect was produced and competent to sense low-concentration MEL molecules interacting with Ag and Au surfaces. Accordingly, Ag NPs/Au N Rs d is very promising to be used as a fast and sensitive tool for

  11. Ab-initio calculations of the hydrogen-uranium system: Surface phenomena, absorption, transport and trapping

    International Nuclear Information System (INIS)

    Taylor, Christopher D.; Scott Lillard, R.

    2009-01-01

    Density functional theory was applied to the initial steps of uranium hydriding: surface phenomena, absorption, bulk transport and trapping. H adsorbs exothermically to the (0 0 1) surface, yet H absorption into the bulk is endothermic, with off-center octahedral absorption having the lowest absorption energy of 0.39 eV, relative to molecular H 2 . H absorption in interstitial sites causes a local softening of the bulk modulus. Diffusion of H in unstrained α-U has a barrier of 0.6 eV. The energy of H absorption adjacent to the chemical impurities C, S, Si was lowered by an amount proportional to the size of the impurity atom, and the resulting lattice strain Si > S > C. Thus, impurities may promote hydriding by providing surfaces or prestrained zones for H uptake.

  12. First principles calculations for the cleaved and annealed Ge(111) surfaces

    International Nuclear Information System (INIS)

    Takeuchi, N.; Tosatti, E.; Selloni, A.

    1992-11-01

    We use ab initio Molecular Dynamics to study the structural and electronic properties of cleaved and annealed Ge(111) surfaces. New features emerge for both structures. For the (2x1) it is found that even though the stable state has a π-bonded chain structure, there are two isomers with the tilt angle of the chain in opposite directions. For the c(2x8) we find an asymmetry in the surface unit cell, in agreement with LEED experiments that show weak quarter-order spots. This inequivalence also produces a splitting of the rest atom and adatom dangling bond, which explains recent STM experiments. (author). 15 refs, 3 figs

  13. The radiation environment on the surface of Mars - Numerical calculations of the galactic component with GEANT4/PLANETOCOSMICS.

    Science.gov (United States)

    Matthiä, Daniel; Berger, Thomas

    2017-08-01

    Galactic cosmic radiation and secondary particles produced in the interaction with the atmosphere lead to a complex radiation field on the Martian surface. A workshop ("1st Mars Space Radiation Modeling Workshop") organized by the MSL-RAD science team was held in June 2016 in Boulder with the goal to compare models capable to predict this radiation field with each other and measurements from the RAD instrument onboard the curiosity rover taken between November 15, 2015 and January 15, 2016. In this work the results of PLANETOCOSMICS/GEANT4 contributed to the workshop are presented. Calculated secondary particle spectra on the Martian surface are investigated and the radiation field's directionality of the different particles in dependence on the energy is discussed. Omnidirectional particle fluxes are used in combination with fluence to dose conversion factors to calculate absorbed dose rates and dose equivalent rates in a slab of tissue. Copyright © 2017. Published by Elsevier Ltd.

  14. Focused-ion-beam-fabricated Au nanorods coupled with Ag nanoparticles used as surface-enhanced Raman scattering-active substrate for analyzing trace melamine constituents in solution

    Energy Technology Data Exchange (ETDEWEB)

    Sivashanmugan, Kundan [Department of Materials Science and Engineering, National Cheng Kung University, 1 University Road, Tainan 70101, Taiwan (China); Liao, Jiunn-Der, E-mail: jdliao@mail.ncku.edu.tw [Department of Materials Science and Engineering, National Cheng Kung University, 1 University Road, Tainan 70101, Taiwan (China); Center for Micro/Nano Science and Technology, National Cheng Kung University, 1 University Road, Tainan 70101, Taiwan (China); Liu, Bernard Haochih; Yao, Chih-Kai [Department of Materials Science and Engineering, National Cheng Kung University, 1 University Road, Tainan 70101, Taiwan (China)

    2013-10-24

    Graphical abstract: -- Highlights: •Well-ordered Au-nanorod array with a controlled tip ring diameter (Au{sub N}Rs{sub d}) is made by focused ion beam. •Au{sub N}Rs{sub d} coupled with Ag nanoparticles (Ag NPs/Au{sub N}Rs{sub d}) is competent to sense target molecules in a solution. •Ag NPs/Au{sub N}Rs{sub d} SERS active substrate can detect a single molecule of crystal violet. •Ag NPs/Au{sub N}Rs{sub d} as a SERS-active substrate can distinguish melamine contaminants at low concentrations (e.g., 10{sup −12} M). -- Abstract: A well-ordered Au-nanorod array with a controlled tip ring diameter (Au{sub N}Rs{sub d}) was fabricated using the focused ion beam method. Au{sub N}Rs{sub d} was then coupled with Ag nanoparticles (Ag NPs) to bridge the gaps among Au nanorods. The effect of surface-enhanced Raman scattering (SERS) on Au{sub N}Rs{sub d} and Ag NPs/Au{sub N}Rs{sub d} was particularly verified using crystal violet (CV) as the molecular probe. Raman intensity obtained from a characteristic peak of CV on Au{sub N}Rs{sub d} was estimated by an enhancement factor of ≈10{sup 7} in magnitude, which increased ≈10{sup 12} in magnitude for that on Ag NPs/Au{sub N}Rs{sub d}. A highly SERS-active Ag NPs/Au{sub N}Rs{sub d} was furthermore applied for the detection of melamine (MEL) at very low concentrations. Raman-active peaks of MEL (10{sup −3} to 10{sup −12} M) in water or milk solution upon Au{sub N}Rs{sub d} or Ag NPs/Au{sub N}Rs{sub d} were well distinguished. The peaks at 680 and 702 cm{sup −1} for MEL molecules were found suitable to be used as the index for sensing low-concentration MEL in a varied solution, while that at 1051 cm{sup −1} was practical to interpret MEL molecules in water or milk solution bonded with Au (i.e., Au{sub N}Rs{sub d}) or Ag (i.e., Ag NPs/Au{sub N}Rs{sub d}) surface. At the interface of Ag NPs/Au{sub N}Rs{sub d} and MEL molecules in milk solution, a laser-induced electromagnetic field or hotspot effect was produced and

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

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

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

  16. Thermal stresses calculations in near-surface layers of sphere bodies, falling to the Sun

    International Nuclear Information System (INIS)

    Demchenko, B.I.; Shestakova, L.I.

    2005-01-01

    Profiles of temperature and temperature stresses in surface layers of silicate and icy spheric bodies, falling to the Sun along parabolic orbits were obtained on the base of the analytical solution of the linear heat diffusion equation. Results may be useful for thermal evolution analysis of meteor and comet bodies in the Sun system. (author)

  17. Escaping the correction for body surface area when calculating glomerular filtration rate in children

    International Nuclear Information System (INIS)

    Piepsz, Amy; Tondeur, Marianne; Ham, Hamphrey

    2008-01-01

    51 Cr ethylene diamine tetraacetic acid ( 51 Cr EDTA) clearance is nowadays considered as an accurate and reproducible method for measuring glomerular filtration rate (GFR) in children. Normal values in function of age, corrected for body surface area, have been recently updated. However, much criticism has been expressed about the validity of body surface area correction. The aim of the present paper was to present the normal GFR values, not corrected for body surface area, with the associated percentile curves. For that purpose, the same patients as in the previous paper were selected, namely those with no recent urinary tract infection, having a normal left to right 99m Tc MAG3 uptake ratio and a normal kidney morphology on the early parenchymal images. A single blood sample method was used for 51 Cr EDTA clearance measurement. Clearance values, not corrected for body surface area, increased progressively up to the adolescence. The percentile curves were determined and allow, for a single patient, to estimate accurately the level of non-corrected clearance and the evolution with time, whatever the age. (orig.)

  18. Escaping the correction for body surface area when calculating glomerular filtration rate in children

    Energy Technology Data Exchange (ETDEWEB)

    Piepsz, Amy; Tondeur, Marianne [CHU St. Pierre, Department of Radioisotopes, Brussels (Belgium); Ham, Hamphrey [University Hospital Ghent, Department of Nuclear Medicine, Ghent (Belgium)

    2008-09-15

    {sup 51}Cr ethylene diamine tetraacetic acid ({sup 51}Cr EDTA) clearance is nowadays considered as an accurate and reproducible method for measuring glomerular filtration rate (GFR) in children. Normal values in function of age, corrected for body surface area, have been recently updated. However, much criticism has been expressed about the validity of body surface area correction. The aim of the present paper was to present the normal GFR values, not corrected for body surface area, with the associated percentile curves. For that purpose, the same patients as in the previous paper were selected, namely those with no recent urinary tract infection, having a normal left to right {sup 99m}Tc MAG3 uptake ratio and a normal kidney morphology on the early parenchymal images. A single blood sample method was used for {sup 51}Cr EDTA clearance measurement. Clearance values, not corrected for body surface area, increased progressively up to the adolescence. The percentile curves were determined and allow, for a single patient, to estimate accurately the level of non-corrected clearance and the evolution with time, whatever the age. (orig.)

  19. The mass-damped Riemann problem and the aerodynamic surface force calculation for an accelerating body

    International Nuclear Information System (INIS)

    Tan, Zhiqiang; Wilson, D.; Varghese, P.L.

    1997-01-01

    We consider an extension of the ordinary Riemann problem and present an efficient approximate solution that can be used to improve the calculations of aerodynamic forces on an accelerating body. The method is demonstrated with one-dimensional examples where the Euler equations and the body motion are solved in the non-inertial co-ordinate frame fixed to the accelerating body. 8 refs., 6 figs

  20. Calculated energy distributions for light 0.25--18-keV ions scattered from solid surfaces

    International Nuclear Information System (INIS)

    Robinson, J.E.; Harms, A.A.; Karapetsas, S.K.

    1975-01-01

    Scattered energy distributions are calculated for light ions incident on Nb and Mo surfaces of interest for controlled nulcear fusion reactors. The scattered energy is found to vary as a function of the reflection coefficient between a multiple-collision limit at low energies and a single-collision Rutherford scattering limit at high energies. High-energy peaking of the scattered particle distributions is also found for low incident energies

  1. Potential energy surface, dipole moment surface and the intensity calculations for the 10 μm, 5 μm and 3 μm bands of ozone

    Science.gov (United States)

    Polyansky, Oleg L.; Zobov, Nikolai F.; Mizus, Irina I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan

    2018-05-01

    Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 μm, 5 μm and 3 μm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cm-1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 μm band transitions, and the computation of the intensities of 10 μm and 5 μm bands within their experimental error. A decrease in intensities within the 3 μm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.

  2. Model, First-Principle Calculation of Ammonia Dissociation on Si(100 Surface. Importance of Proton Tunneling

    Directory of Open Access Journals (Sweden)

    Marek Z. Zgierski

    2003-06-01

    Full Text Available Abstract: The dissociation of an ammonia molecule on a cluster of Si atoms simulating the 100 silicon crystal structure with two Si dimers has been investigated by means of the DFT and an approximate instanton methods. The model corresponds to the low coverage limit of the surface. Absolute rate constants of two different dissociation paths are evaluated together with deuterium isotope effects. It is demonstrated that, even at room temperatures, the process is dominated by tunneling and that dissociation to a silicon atom of the adjacent dimer, rather than a silicon within the same dimer, is the prevailing mechanism. This leads to creation of a metastable structure which will slowly decay through a two-step hydrogen atom migration towards the absolute minimum on the potential energy surface corresponding to the NH2 group and the hydrogen atom residing in the same dimer.

  3. A model to calculate solar radiation fluxes on the Martian surface

    Directory of Open Access Journals (Sweden)

    Vicente-Retortillo Álvaro

    2015-01-01

    Full Text Available We present a new comprehensive radiative transfer model to study the solar irradiance that reaches the surface of Mars in the spectral range covered by MetSIS, a sensor aboard the Mars MetNet mission that will measure solar irradiance in several bands from the ultraviolet (UV to the near infrared (NIR. The model includes up-to-date wavelength-dependent radiative properties of dust, water ice clouds, and gas molecules. It enables the characterization of the radiative environment in different spectral regions under different scenarios. Comparisons between the model results and MetSIS observations will allow for the characterization of the temporal variability of atmospheric optical depth and dust size distribution, enhancing the scientific return of the mission. The radiative environment at the Martian surface has important implications for the habitability of Mars as well as a strong impact on its atmospheric dynamics and climate.

  4. Research on Calculation of the IOL Tilt and Decentration Based on Surface Fitting

    OpenAIRE

    Li, Lin; Wang, Ke; Yan, Yan; Song, Xudong; Liu, Zhicheng

    2013-01-01

    The tilt and decentration of intraocular lens (IOL) result in defocussing, astigmatism, and wavefront aberration after operation. The objective is to give a method to estimate the tilt and decentration of IOL more accurately. Based on AS-OCT images of twelve eyes from eight cases with subluxation lens after operation, we fitted spherical equation to the data obtained from the images of the anterior and posterior surfaces of the IOL. By the established relationship between IOL tilt (decentrati...

  5. Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units.

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R W; Fenley, Andrew T; Gordon, John C; Feng, Wu-chun; Onufriev, Alexey V

    2010-06-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson-Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multi-scale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. Copyright (c) 2010 Elsevier Inc. All rights reserved.

  6. Accelerating Electrostatic Surface Potential Calculation with Multiscale Approximation on Graphics Processing Units

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R. W.; Fenley, Andrew T.; Gordon, John C.; Feng, Wu-chun; Onufriev, Alexey V.

    2010-01-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multiscale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. PMID:20452792

  7. Calculation of t8/5 by response surface methodology for electric arc welding applications

    Directory of Open Access Journals (Sweden)

    Meseguer-Valdenebro José Luis

    2014-01-01

    Full Text Available One of the greatest difficulties traditionally found in stainless steel constructions has been the execution of welding parts in them. At the present time, the available technology allows us to use arc welding processes for that application without any disadvantage. Response surface methodology is used to optimise a process in which the variables that take part in it are not related to each other by a mathematical law. Therefore, an empiric model must be formulated. With this methodology the optimisation of one selected variable may be done. In this work, the cooling time that takes place from 800 to 500ºC, t8/5, after TIG welding operation, is modelled by the response surface method. The arc power, the welding velocity and the thermal efficiency factor are considered as the variables that have influence on the t8/5 value. Different cooling times,t8/5, for different combinations of values for the variables are previously determined by a numerical method. The input values for the variables have been experimentally established. The results indicate that response surface methodology may be considered as a valid technique for these purposes.

  8. Adsorption of metal-phthalocyanine molecules onto the Si(111) surface passivated by δ doping: Ab initio calculations

    Science.gov (United States)

    Veiga, R. G. A.; Miwa, R. H.; McLean, A. B.

    2016-03-01

    We report first-principles calculations of the energetic stability and electronic properties of metal-phthalocyanine (MPc) molecules (M = Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed on the δ -doped Si(111)-B (√{3 }×√{3 }) reconstructed surface. (i) It can be seen that CrPc, MnPc, FePc, and CoPc are chemically anchored to the topmost Si atom. (ii) Contrastingly, the binding of the NiPc, CuPc, and ZnPc molecules to the Si (111 ) -B (√{3 }×√{3 }) surface is exclusively ruled by van der Waals interactions, the main implication being that these molecules may diffuse and rearrange to form clusters and/or self-organized structures on this surface. The electronic structure calculations reveal that in point (i), owing to the formation of the metal-Si covalent bond, the net magnetic moment of the molecule is quenched by 1 μB , remaining unchanged in point (ii). In particular, the magnetic moment of CuPc (1 μB ) is preserved after adsorption. Finally, we verify that the formation of ZnPc, CuPc, and NiPc molecular (self-assembled) arrangements on the Si(111)-B (√{3 }×√{3 } ) surface is energetically favorable, in good agreement with recent experimental findings.

  9. Adsorption and dissociation of H2O on Al(1 1 1) surface by density functional theory calculation

    International Nuclear Information System (INIS)

    Guo, F.Y.; Long, C.G.; Zhang, J.; Zhang, Z.; Liu, C.H.; Yu, K.

    2015-01-01

    Highlights: • O 2 on Al(1 1 1) surface can spontaneously dissociate, but H 2 O can not. • H 2 O, OH and H on top sites are favorable on Al(1 1 1) surface. • O on the hollow (fcc) site is preferred. • O which plays a key role in the dissociate reaction of H 2 O. - Abstract: Using the first-principles calculations method based on the density functional theory, we systematically study the adsorption behavior of a single molecular H 2 O on a clean and a pre-adsorbed O atom Al(1 1 1) surface, and also its corresponding dissociation reactions. The equilibrium configuration on top, bridge, and hollow (fcc and hcp) site were determined by relaxation of the system relaxation. The adsorptions of H 2 O, OH and H on top sites are favorable on the Al(1 1 1) surface, while that of O on the hollow (fcc) site is preferred. The results show that the hydrogen atom dissociating from H 2 O needs a 248.32 kJ/mol of energy on clean Al(1 1 1) surface, while the dissociating energy decreases to 128.53 kJ/mol with the aid of the O absorption. On the other hand, these phenomena indicate that the dehydrogenated reaction energy barrier of the pre-adsorbed O on metal surface is lower than that of on a clean one, because O can promote the dehydrogenation of H 2 O

  10. PEEM microscopy and DFT calculations of catalytically active platinum surfaces and interfaces

    International Nuclear Information System (INIS)

    Spiel, C.

    2012-01-01

    The aim of this thesis was to investigate the properties of catalytically active platinum surfaces and interfaces both with experimental and theoretical methods. Using experimental methods, catalytic CO oxidation on individual grains of a polycrystalline platinum foil was studied in situ under high vacuum (HV) conditions. A polycrystalline platinum foil consists of individual µm-sized crystal grains that are mainly [100]-, [110]- and [111]-oriented and differ significantly in their catalytic activity. In order to elucidate the differences existing between the reactivity of the individual grains, a combination of photoemission electron microscopy (PEEM) and quadrupole mass spectrometry (QMS) was used in this work. The working principle of PEEM is based on the photoelectric effect where illumination of the sample with (UV-)light causes emission of photoelectrons. The emitted photoelectrons are used to visualize the sample surface (with typical resolution in the low micrometer range). The PEEM image contrast originates from differences in the local work function that may arise due to different crystallographic orientations and/or changes in the adsorbate coverage. With a combination of PEEM and QMS, it was possible to study the kinetics of catalytic CO oxidation on polycrystalline platinum foil both in a global and a laterally-resolved way simultaneously. If catalytic CO oxidation on surfaces of platinum is followed at constant temperature and oxygen partial pressure under cyclic variation of the CO pressure, a hysteresis in the CO2 production rate is observed in the bistability region with two noticeable kinetic transitions (called tA and tB) taking place at different CO pressures when the catalyst surface switches back-and-forth between two steady states of high and low reactivity while the Pt-surface is, correspondingly, either oxygen- or CO-covered. In the bistability region between τ A and τ B , the system stays (at the same values of the external parameters p

  11. Initial analyses of surface spectral radiance between observations and Line-By-Line calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brown, P.D.; Clough, S.A. [Atmospheric and Environmental Research, Inc., Cambridge, MA (United States); Miller, N.E.; Shippert, T.R.; Turner, D.D. [Pacific Northwest Lab., Richland, WA (United States)] [and others

    1996-04-01

    The evaluation an improvement of radiative transfer calculations are essential to attain improved performance of general circulation models (GCMs) for climate change applications. A Quality Measurement Experiment (QME) is being conducted to analyze the spectral residuals between the downwelling longwave radiance measured by the University of Wisconsin Atmospheric Emitted Radiance Interferometer (AERI) and spectral radiance calculated by the Line-By-Line Radiative Transfer Model (LBLRTM). The three critical components of this study are (1) the assessment of the quality of the high resolution AERI measurements, (2) the assessment of the ability to define the atmospheric state in the radiating column, and (3) the evaluation of the capability of LBLRTM. Validations have been performed on spectral radiance data, obtained from April 1994 through July 1994, through the analysis of the spectral interval and physical process. The results are archived as a function of time, enabling the retrieval of specific data and facilitating investigations and diurnal effects, seasonal effects, and longer-term trends. While the initial focus is restricted to clear-sky analyses, efforts are under way to include the effects of clouds and aerosols. Plans are well formulated for the extension of the current approach to the shortwave. An overview of the concept of the QME is described by Miller et al. (1994), and a detailed description of this study is provided by Clough et al. (1994).

  12. Scheil-Gulliver Constituent Diagrams

    Science.gov (United States)

    Pelton, Arthur D.; Eriksson, Gunnar; Bale, Christopher W.

    2017-06-01

    During solidification of alloys, conditions often approach those of Scheil-Gulliver cooling in which it is assumed that solid phases, once precipitated, remain unchanged. That is, they no longer react with the liquid or with each other. In the case of equilibrium solidification, equilibrium phase diagrams provide a valuable means of visualizing the effects of composition changes upon the final microstructure. In the present study, we propose for the first time the concept of Scheil-Gulliver constituent diagrams which play the same role as that in the case of Scheil-Gulliver cooling. It is shown how these diagrams can be calculated and plotted by the currently available thermodynamic database computing systems that combine Gibbs energy minimization software with large databases of optimized thermodynamic properties of solutions and compounds. Examples calculated using the FactSage system are presented for the Al-Li and Al-Mg-Zn systems, and for the Au-Bi-Sb-Pb system and its binary and ternary subsystems.

  13. Electronic and Optical Properties of Titanium Nitride Bulk and Surfaces from First Principles Calculations (Postprint)

    Science.gov (United States)

    2015-11-18

    properties of TiN bulk and surface structures were previously per- formed,24–35 analysis of the optical properties at an ab initio level for this...TDDFT dielectric functions has shown that the functional is subject to validation with GW-BSE calcula- tions. Analysis of the GW0-BSE results in...al.55) is given by the Cartesian tensor eð2Þab ðxÞ ¼ 4p 2e2 X limq!0 1 q2 P c;v;k2wkdðwkck vk wÞ huckþeaqjuvkihuckþeabqjuvki, where x is in

  14. A calculation method for finite depth free-surface green function

    Directory of Open Access Journals (Sweden)

    Yingyi Liu

    2015-03-01

    Full Text Available An improved boundary element method is presented for numerical analysis of hydrodynamic behavior of marine structures. A new algorithm for numerical solution of the finite depth free-surface Green function in three dimensions is developed based on multiple series representations. The whole range of the key parameter R/h is divided into four regions, within which different representation is used to achieve fast convergence. The well-known epsilon algorithm is also adopted to accelerate the convergence. The critical convergence criteria for each representation are investigated and provided. The proposed method is validated by several well-documented benchmark problems.

  15. A modified Poisson-Boltzmann surface excess calculation with a field dependent dielectric constant

    International Nuclear Information System (INIS)

    Gordillo, G.J.; Molina, F.V.; Posadas, D.

    1990-01-01

    The Unequal Radius Modified Gouy-Chapman (URMGC) was applied to mixtures of electrolytes. It was considered that the two anions, (1) and (2), have different radius, r 1 and r 2 , being r 2 smaller than r 1 . The dielectric constant was taken as a function of the electric field, using the theoretical Booth equation, or as a linear dependence varying between 6 and 78 when r 2 1 . The results show that the surface excess of anion 2 is much greater than the one predicted by Gouy-Chapman theory when the proportion of 2 increases in the mixture, while both the other anion and the cation show negative deviation. This effect is more evident in mixtures than in the case of single electrolytes, and has a maximum for a composition that depends on the chosen parameters for the model. (Author) [es

  16. Control-surface hinge-moment calculations for a high-aspect-ratio supercritical wing

    Science.gov (United States)

    Perry, B., III

    1978-01-01

    The hinge moments, at selected flight conditions, resulting from deflecting two trailing edge control surfaces (one inboard and one midspan) on a high aspect ratio, swept, fuel conservative wing with a supercritical airfoil are estimated. Hinge moment results obtained from procedures which employ a recently developed transonic analysis are given. In this procedure a three dimensional inviscid transonic aerodynamics computer program is combined with a two dimensional turbulent boundary layer program in order to obtain an interacted solution. These results indicate that trends of the estimated hinge moment as a function of deflection angle are similar to those from experimental hinge moment measurements made on wind tunnel models with swept supercritical wings tested at similar values of free stream Mach number and angle of attack.

  17. Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.

    Science.gov (United States)

    Song, Lei; Kästner, Johannes

    2016-10-26

    Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of isocyanic acid on amorphous solid water surfaces to form formamide. The binding energy of HNCO on the ASW surface varies significantly between different binding sites, we found values between ∼0 and 100 kJ mol -1 . The barrier for the hydrogenation reaction is almost independent of the binding energy, though. We calculated tunneling rate constants of H + HNCO → NH 2 CO at temperatures down to 103 K combining QM/MM with instanton theory. Tunneling dominates the reaction at such low temperatures. The tunneling reaction is hardly accelerated by the amorphous solid water surface compared to the gas phase for this system, even though the activation energy of the surface reaction is lower than the one of the gas-phase reaction. Both the height and width of the barrier affect the tunneling rate in practice. Strong kinetic isotope effects were observed by comparing to rate constants of D + HNCO → NHDCO. At 103 K we found a KIE of 231 on the surface and 146 in the gas phase. Furthermore, we investigated the gas-phase reaction NH 2 + H 2 CO → NH 2 CHO + H and found it unlikely to occur at cryogenic temperatures. The data of our tunneling rate constants are expected to significantly influence astrochemical models.

  18. An algorithm for calculating unsteady flow with free surface; Ein Verfahren zur Berechnung instationaerer Stroemungen mit freier Oberflaeche

    Energy Technology Data Exchange (ETDEWEB)

    Janetzky, B.

    2001-07-01

    A numerical model for the transient, free surface flow is implemented in a Finite-Element program for the unsteady calculation of incompressible flow with free surface. The program is used to calculate the flow in different components of a hydraulic turbine, the Pelton turbine. The movement of the fluid with free surface is described mathematically by introducing a partial differential equation for the volume fraction. This equation is simply a transport equation for f, i.e. the volume fraction is advected with the flow in time. The equations is solved numerically. (orig.) [German] Es wird ein Verfahren zur Modellierung von veraenderlichen, freien Oberflaechen vorgestellt und in einem Finite-Elemente-Programm zur numerischen Berechnung von instationaeren, inkompressiblen Stroemungen implementiert. Die veraenderliche, freie Oberflaeche wird mit einem Volume-Of-Fluid Ansatz erfasst. Zur Approximierung der freien Oberflaeche werden stueckweise konstante oder gestufte Verlaeufe im Element angesetzt. Es werden die Eigenschaften des Verfahrens an ausgewaehlten Beispielen mit freier Oberflaeche untersucht. Das erweiterte Programm wird auf instationaere Stroemungen mit freier Oberflaeche in einer hydraulischen Maschine, der Peltonturbine, angewandt. (orig.)

  19. Postseismic viscoelastic surface deformation and stress. Part 1: Theoretical considerations, displacement and strain calculations

    Science.gov (United States)

    Cohen, S. C.

    1979-01-01

    A model of viscoelastic deformations associated with earthquakes is presented. A strike-slip fault is represented by a rectangular dislocation in a viscoelastic layer (lithosphere) lying over a viscoelastic half-space (asthenosphere). Deformations occur on three time scales. The initial response is governed by the instantaneous elastic properties of the earth. A slower response is associated with viscoelastic relaxation of the lithosphere and a yet slower response is due to viscoelastic relaxation of the asthenosphere. The major conceptual contribution is the inclusion of lithospheric viscoelastic properties into a dislocation model of earthquake related deformations and stresses. Numerical calculations using typical fault parameters reveal that the postseismic displacements and strains are small compared to the coseismic ones near the fault, but become significant further away. Moreover, the directional sense of the deformations attributable to the elastic response, the lithospheric viscoelastic softening, and the asthenospheric viscoelastic flow may differ and depend on location and model details. The results and theoretical arguments suggest that the stress changes accompanying lithospheric relaxation may also be in a different sense than and be larger than the strain changes.

  20. Adsorption of SO{sub 2} on Li atoms deposited on MgO (1 0 0) surface: DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Eid, Kh.M., E-mail: Kheid98@hotmail.com [Physics Department, Faculty of Education, Ain Shams University, Cairo 11757 (Egypt); Ammar, H.Y. [Department of Physics, Faculty of Science, Najran University, Najran 1988 (Saudi Arabia)

    2011-05-01

    The adsorption of sulfur dioxide molecule (SO{sub 2}) on Li atom deposited on the surfaces of metal oxide MgO (1 0 0) on both anionic and defect (F{sub s}-center) sites located on various geometrical defects (terrace, edge and corner) has been studied using density functional theory (DFT) in combination with embedded cluster model. The adsorption energy (E{sub ads}) of SO{sub 2} molecule (S-atom down as well as O-atom down) in different positions on both of O{sup -2} and F{sub s} sites is considered. The spin density (SD) distribution due to the presence of Li atom is discussed. The geometrical optimizations have been done for the additive materials and MgO substrate surfaces (terrace, edge and corner). The oxygen vacancy formation energies have been evaluated for MgO substrate surfaces. The ionization potential (IP) for defect free and defect containing of the MgO surfaces has been calculated. The adsorption properties of SO{sub 2} are analyzed in terms of the E{sub ads}, the electron donation (basicity), the elongation of S-O bond length and the atomic charges on adsorbed materials. The presence of the Li atom increases the catalytic effect of the anionic O{sup -2} site of MgO substrate surfaces (converted from physisorption to chemisorption). On the other hand, the presence of the Li atom decreases the catalytic effect of the F{sub s}-site of MgO substrate surfaces. Generally, the SO{sub 2} molecule is strongly adsorbed (chemisorption) on the MgO substrate surfaces containing F{sub s}-center.

  1. Radiation damage to DNA constituents

    International Nuclear Information System (INIS)

    Bergene, R.

    1977-01-01

    The molecular changes of the DNA molecule, in various systems exposed to inoizing radiation, have been the subject of a great number of studies. In the present work electron spin resonance spectroscopy (ESR) has been applied to irradiated crystalline systems, in particular single crystals of DNA subunits and their derivatives. The main conclusions about the molecular damage are based on this technique in combination with molecular orbital calculations. It should be emphasized that the ESR technique is restricted to damage containing unpaired electrons. These unstable intermediates called free radicals seem, however, to be involved in all molecular models describing the action of radiation on DNA. One of the premises for a detailed theory of the radiation induced reactions at the physico-chemical level seems to involve exact knowledge of the induced free radicals as well as the modes of their formation and fate. For DNA, as such, it is hardly possible to arrive at such a level of knowledge since the molecular complexity prevents selective studies of the many different radiation induced products. One possible approach is to study the free radicals formed in the constituents of DNA. In the present work three lines of approach should be mentioned. The first is based on the observation that radical formation in general causes only minor structural alterations to the molecule in question. The use of isotopes with different spin and magnetic moment (in particular deuterium) may also serve a source of information. Deuteration leads to a number of protons, mainly NH - and OH, becoming substituted, and if any of these are involved in interactions with unpaired protons the resonance pattern is influeneed. The third source of information is molecular orbital calculation. The electron spin density distribution is a function in the three dimensional space based on the system's electronic wave functions. This constitutes the basis for the idea that ESR data can be correlated with

  2. SHORT COMMUNICATION CHEMICAL CONSTITUENTS AND ...

    African Journals Online (AJOL)

    CHEMICAL CONSTITUENTS AND ANTIOXIDANT ACTIVITIES OF THE FRUITS ... alkaloids, phenols, steroids, flavonoids, saponins and terpenoids while tannin ..... Harveer, K.; Jasmeen, S. Synthesis, characterization and radical scavenging ...

  3. Gold deposited on a Ge(0 0 1) surface: DFT calculations

    Science.gov (United States)

    Tsay, Shiow-Fon

    2016-11-01

    The atomic geometry, stability and electronic properties of self-organized Au induced nanowires on a Ge(0 0 1) surface are investigated based on the density-functional theory in the generalized gradient approximation and the stoichiometry of Au. According to the formation energy and the simulated STM image, the Ge atoms substituted by the Au atoms have been confirmed as occurring at a Au coverage lower than 0.25 Ml. The STM image with single and double dimer vacancies looks like the Au atoms have penetrated the subsurface. The energetically favorable dimer-row arrayed structures at 0.50 Ml and 0.75 Ml Au coverages have a 4  ×  1, 4  ×  2 or c(8  ×  2) transition symmetry, which comprise a flat Au-Au homodimer row and an alternating various buckling phase Ge-Ge or Au-Ge dimer row. The c(8  ×  2) zigzag-shaped protruding chains of shallow-groove STM images are highly consistent with the observations, but a long-range order dimer-row arrayed structure formation requires sufficient mobile energy to complete mass transport of the substituted Ge atoms in order to avoid the re-adsorption of these atoms; otherwise a deep-groove structure reconstruction is sequentially formed. A quasi-1D electron-like energy trough aligns in the direction perpendicular to the nanowire of the dimer-row arrayed structure in the c(8  ×  2) phase on a 0.75 Ml Au/Ge(0 0 1) surface, which is contributed by the Au-Ge dimer rows and the subsurface Ge atoms below them. The bottom energy of the energy trough is consistent with angle-resolved photo-emission spectroscopy studies (Schäfer et al 2008 Phys. Rev. Lett. 101 236802, Meyer et al 2011 Phys. Rev. B 83 121411(R)).

  4. Analysis of reaction schemes using maximum rates of constituent steps

    Science.gov (United States)

    Motagamwala, Ali Hussain; Dumesic, James A.

    2016-01-01

    We show that the steady-state kinetics of a chemical reaction can be analyzed analytically in terms of proposed reaction schemes composed of series of steps with stoichiometric numbers equal to unity by calculating the maximum rates of the constituent steps, rmax,i, assuming that all of the remaining steps are quasi-equilibrated. Analytical expressions can be derived in terms of rmax,i to calculate degrees of rate control for each step to determine the extent to which each step controls the rate of the overall stoichiometric reaction. The values of rmax,i can be used to predict the rate of the overall stoichiometric reaction, making it possible to estimate the observed reaction kinetics. This approach can be used for catalytic reactions to identify transition states and adsorbed species that are important in controlling catalyst performance, such that detailed calculations using electronic structure calculations (e.g., density functional theory) can be carried out for these species, whereas more approximate methods (e.g., scaling relations) are used for the remaining species. This approach to assess the feasibility of proposed reaction schemes is exact for reaction schemes where the stoichiometric coefficients of the constituent steps are equal to unity and the most abundant adsorbed species are in quasi-equilibrium with the gas phase and can be used in an approximate manner to probe the performance of more general reaction schemes, followed by more detailed analyses using full microkinetic models to determine the surface coverages by adsorbed species and the degrees of rate control of the elementary steps. PMID:27162366

  5. Calculation of plastic deformation of a conical shell with the transformation of inner surface into outer one

    Directory of Open Access Journals (Sweden)

    A. I. Uvarov

    2014-01-01

    Full Text Available An analytical model of plastic deformation of a conical shell with the transformation of internal surface into outer one was developed with a use of the kinematic method. The shell material was assumed to be perfectly plastic. The theory of thin shells and the kinematic theorem of limit equilibrium were utilized in this work. Both geometric and physical nonlinearities were taken into account. Dependences for calculating radius of curvature of the intensive deformation zones, value of chain ring deformation and values of the deforming force as a function of axial displacement were determined. Analysis showed the possibility of using a conical shell to absorb energy with high efficiency. Obtained results could be used for calculation and selection of optimal parameters of the energy-absorbing elements in shock absorbers.

  6. Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

    Science.gov (United States)

    Mochizuki, Yuji; Yamashita, Katsumi; Fukuzawa, Kaori; Takematsu, Kazutomo; Watanabe, Hirofumi; Taguchi, Naoki; Okiyama, Yoshio; Tsuboi, Misako; Nakano, Tatsuya; Tanaka, Shigenori

    2010-06-01

    Two proteins on the influenza virus surface have been well known. One is hemagglutinin (HA) associated with the infection to cells. The fragment molecular orbital (FMO) calculations were performed on a complex consisting of HA trimer and two Fab-fragments at the third-order Møller-Plesset perturbation (MP3) level. The numbers of residues and 6-31G basis functions were 2351 and 201276, and thus a massively parallel-vector computer was utilized to accelerate the processing. This FMO-MP3 job was completed in 5.8 h with 1024 processors. Another protein is neuraminidase (NA) involved in the escape from infected cells. The FMO-MP3 calculation was also applied to analyze the interactions between oseltamivir and surrounding residues in pharmacophore.

  7. A summary of the sources of input parameter values for the Waste Isolation Pilot Plant final porosity surface calculations

    International Nuclear Information System (INIS)

    Butcher, B.M.

    1997-08-01

    A summary of the input parameter values used in final predictions of closure and waste densification in the Waste Isolation Pilot Plant disposal room is presented, along with supporting references. These predictions are referred to as the final porosity surface data and will be used for WIPP performance calculations supporting the Compliance Certification Application to be submitted to the U.S. Environmental Protection Agency. The report includes tables and list all of the input parameter values, references citing their source, and in some cases references to more complete descriptions of considerations leading to the selection of values

  8. A summary of the sources of input parameter values for the Waste Isolation Pilot Plant final porosity surface calculations

    Energy Technology Data Exchange (ETDEWEB)

    Butcher, B.M.

    1997-08-01

    A summary of the input parameter values used in final predictions of closure and waste densification in the Waste Isolation Pilot Plant disposal room is presented, along with supporting references. These predictions are referred to as the final porosity surface data and will be used for WIPP performance calculations supporting the Compliance Certification Application to be submitted to the U.S. Environmental Protection Agency. The report includes tables and list all of the input parameter values, references citing their source, and in some cases references to more complete descriptions of considerations leading to the selection of values.

  9. Experimental data of global and diffuse luminous efficacy on vertical surfaces at Arcavacata di Rende and comparisons with calculation models

    International Nuclear Information System (INIS)

    Cucumo, M.; De Rosa, A.; Ferraro, V.; Kaliakatsos, D.; Marinelli, V.

    2009-01-01

    Measurements of natural global and diffuse illuminance on four vertical surfaces exposed to north, east, south and west have been carried out at Arcavacata di Rende (Italy). In the work the mean hourly values of the global and diffuse luminous efficacy measured in the period of a year are presented. The hourly data have been compared with the predictions of many calculation models. The comparisons show that, for global efficacy, the differences among the various models are not significant, and the use of a model with a constant value of efficacy gives good predictions of global illuminance. For the prediction of diffuse illuminance the different models behave in a similar way if their coefficients are recalculated and, again, the use of a constant diffuse efficacy provides a good estimate of diffuse illuminance on vertical surfaces

  10. Efficient computer program EPAS-J1 for calculating stress intensity factors of three-dimensional surface cracks

    International Nuclear Information System (INIS)

    Miyazaki, Noriyuki; Watanabe, Takayuki; Yagawa, Genki.

    1982-03-01

    A finite element computer program EPAS-J1 was developed to calculate the stress intensity factors of three-dimensional cracks. In the program, the stress intensity factor is determined by the virtual crack extension method together with the distorted elements allocated along the crack front. This program also includes the connection elements based on the Lagrange multiplier concept to connect such different kinds of elements as the solid and shell elements, or the shell and beam elements. For the structure including three-dimensional surface cracks, the solid elements are employed only at the neighborhood of a surface crack, while the remainder of the structure is modeled by the shell or beam elements due to the reason that the crack singularity is very local. Computer storage and computational time can be highly reduced with the application of the above modeling technique for the calculation of the stress intensity factors of the three-dimensional surface cracks, because the three-dimensional solid elements are required only around the crack front. Several numerical analyses were performed by the EPAS-J1 program. At first, the accuracies of the connection element and the virtual crack extension method were confirmed using the simple structures. Compared with other techniques of connecting different kinds of elements such as the tying method or the method using anisotropic plate element, the present connection element is found to provide better results than the others. It is also found that the virtual crack extension method provides the accurate stress intensity factor. Furthermore, the results are also presented for the stress intensity factor analyses of cylinders with longitudinal or circumferential surface cracks using the combination of the various kinds of elements together with the connection elements. (author)

  11. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

    Science.gov (United States)

    Andrés, Juan; Gracia, Lourdes; Gouveia, Amanda Fernandes; Ferrer, Mateus Meneghetti; Longo, Elson

    2015-10-09

    Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related properties. Faceted polyhedral crystals and nanocrystals expose well-defined crystallographic planes depending on the synthesis method, which allow for thoughtful investigations into structure-reactivity relationships under practical conditions. This feature article introduces recent work, based on the combined use of experimental findings and first-principles calculations, to provide deeper knowledge of the electronic, structural, and energetic properties controlling the morphology and the transformation mechanisms of different metals and metal oxides: Ag, anatase TiO2, BaZrO3, and α-Ag2WO4. According to the Wulff theorem, the equilibrium shapes of these systems are obtained from the values of their respective surface energies. These investigations are useful to gain further understanding of how to achieve morphological control of complex three-dimensional crystals by tuning the ratio of the surface energy values of the different facets. This strategy allows the prediction of possible morphologies for a crystal and/or nanocrystal by controlling the relative values of surface energies.

  12. Constituency Input into Budget Management.

    Science.gov (United States)

    Miller, Norman E.

    1995-01-01

    Presents techniques for ensuring constituency involvement in district- and site-level budget management. Outlines four models for securing constituent input and focuses on strategies to orchestrate the more complex model for staff and community participation. Two figures are included. (LMI)

  13. The trapping of K and Na atoms by a clean W(110) surface. Dynamic trajectory calculations. ch.3

    International Nuclear Information System (INIS)

    Hurkmans, A.; Overbosch, E.G.; Los, J.

    1976-01-01

    The fraction of K and Na atoms which are initially trapped by a clean W(110) surface has been measured as a function of incident energy (0.5 < approximately Esub(i) < approximately 15 eV) at several angles of incidence. At the same time the desorption energies Qsub(i) of the trapped potassium and sodium atoms were measured: Qsub(i) = 2.05 +- 0.02 eV and Qsub(i) = 2.60 +- 0.04 eV respectively. The measured trapping probabilities can be described well by Trillings 'partially screened spherical cap' model, except fos the small angles of incidence. Dynamic trajectory calculations were performed for a particle scattered from a diatomic molecule to explain the screening and the descrepancy at normal incidence. The calculations give good quantitative agreement with the measured trapping probability at small angles both for potassium and sodium atoms and show that simultaneous interaction with two adjacent surface atoms affects the trapping particularly at small angles of incidence. (Auth.)

  14. The radiation environment on the surface of Mars - Summary of model calculations and comparison to RAD data.

    Science.gov (United States)

    Matthiä, Daniel; Hassler, Donald M; de Wet, Wouter; Ehresmann, Bent; Firan, Ana; Flores-McLaughlin, John; Guo, Jingnan; Heilbronn, Lawrence H; Lee, Kerry; Ratliff, Hunter; Rios, Ryan R; Slaba, Tony C; Smith, Michael; Stoffle, Nicholas N; Townsend, Lawrence W; Berger, Thomas; Reitz, Günther; Wimmer-Schweingruber, Robert F; Zeitlin, Cary

    2017-08-01

    The radiation environment at the Martian surface is, apart from occasional solar energetic particle events, dominated by galactic cosmic radiation, secondary particles produced in their interaction with the Martian atmosphere and albedo particles from the Martian regolith. The highly energetic primary cosmic radiation consists mainly of fully ionized nuclei creating a complex radiation field at the Martian surface. This complex field, its formation and its potential health risk posed to astronauts on future manned missions to Mars can only be fully understood using a combination of measurements and model calculations. In this work the outcome of a workshop held in June 2016 in Boulder, CO, USA is presented: experimental results from the Radiation Assessment Detector of the Mars Science Laboratory are compared to model results from GEANT4, HETC-HEDS, HZETRN, MCNP6, and PHITS. Charged and neutral particle spectra and dose rates measured between 15 November 2015 and 15 January 2016 and model results calculated for this time period are investigated. Copyright © 2017 The Committee on Space Research (COSPAR). All rights reserved.

  15. Calculation of the Arc Velocity Along the Polluted Surface of Short Glass Plates Considering the Air Effect

    Directory of Open Access Journals (Sweden)

    Tao Yuan

    2012-03-01

    Full Text Available To investigate the microphysics mechanism and the factors that influence arc development along a polluted surface, the arc was considered as a plasma fluid. Based on the image method and the collision ionization theory, the electric field of the arc needed to maintain movement with different degrees of pollution was calculated. According to the force of the charged particle in an arc plasma stressed under an electric field, a calculation model of arc velocity, which is dependent on the electric field of the arc head that incorporated the effects of airflow around the electrode and air resistance is presented. An experiment was carried out to measure the arc velocity, which was then compared with the calculated value. The results of the experiment indicated that the lighter the pollution is, the larger the electric field of the arc head and arc velocity is; when the pollution is heavy, the effect of thermal buoyancy that hinders arc movement increases, which greatly reduces the arc velocity.

  16. Calculated radiation doses from radionuclides brought to the surface if future drilling intercepts the WIPP repository and pressurized brine

    International Nuclear Information System (INIS)

    Channell, J.K.

    1982-01-01

    This report describes a scenario in which an exploratory borehole connects an underlying brine reservoir with the repository and results in saturation of the waste storage area. A subsequent borehole brings portions of this radionuclide contaminated brine to the surface. Radiation odses are calculated for time periods of 125, 400, and 1000 years after repository closing for the following: (1) external radiation doses for workers at the borehole location; (2) inhalation doses for workers at the borehole location; (3) external and inhalation doses for a resident located 360 meters downwind; (4) ingestion doses for the downwind resident from locally grown produce, milk, and meat; and (5) population doses from inhalation within a 50-mile radius. The probability of the various calculated doses occurring was estimated. Probability was included in the report because of a belief that probability considerations are useful in evaluating the acceptability of unlikely events and to encourage others to provide a more detailed evaluation using more sophisticated methodology. Since the probabilities presented in this report were calculated using a simple methodology, with some parameter values chosen arbitrarily, they should be considered as approximate examples, not accurate numbers. The reasonableness of the scenario and the significance of the results are also discussed

  17. Thermodynamic Calculation of the Distribution Coefficient Between the Liquid and Solid Phases of an Element in Dilute Solution in a Metal: Application to the Purification of Beryllium; Calcul Thermodynamique du Coefficient de Distribution Entre Phases Liquide et Solide d'un Element en Presence d'Autres Constituants en Solution Diluee dans un Metal: Application a la Purification du Beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Desre, P. [Ecole Nationale Superieure d' Electrochimie et d' Electrometallurgie (France); Schaub, B. [Centre d' Etudes Nucleaires de Grenoble (France); Bonnier, I. E. [Ecole Nationale Superieure d' Electrochimie et d' Electrometallurgie, Grenoble (France)

    1966-01-15

    The authors calculate the distribution coefficient {Gamma}{sub i} between the liquid and solid phases of an element i in the presence of other elements j in a solvent M ({Gamma}{sub i} = x'{sub i}/x{sub i}, where x'{sub i} and x{sub i} are the atomic fractions of i in the solid and liquid phases respectively) from the thermodynamic properties of binary systems of the type (i, M), (j, M) and (i, j). They show that the interaction of all the elements present may, under certain conditions, strongly affect the value of the coefficient {Gamma}{sub i}. This effect is pronounced if the following condition is fulfilled: {gamma}{sup {infinity}}{sub i(M)}, {gamma}{sup {infinity}}{sub j(M)} > {gamma}{sup {infinity}}{sub ij} where {gamma}{sup {infinity}}{sub i(M)}, {gamma}{sup {infinity}}{sub j(M)} and {gamma}{sup {infinity}}{sub ij} are limiting activity coefficients of the constituents i and j in the (i, M) (j, M) and (i, j) liquid state systems. It is a simple matter to deduce from this condition an application to the purification of metals by the zone-melting method; the condition enables one to choose an element j which is added deliberately to a metal in order to facilitate the elimination-of an element i (subsequent elimination of the element j being also, of course, a simple matter). For example, the authors were able to confirm that the addition of aluminium to beryllium enables one to improve the elimination of iron during the purification of the beryllium by the zone-melting technique, the aluminium acting as a carrier. (author) [French] Les auteurs calculent le coefficient de distribution Greek-Capital-Letter-Gamma {sub i} entre phases liquide et solide d'un element i en presence d'autres elements j dans un solvant M ( Greek-Capital-Letter-Gamma {sub i} = x'{sub i}/x{sub i}, x'{sub i} et x{sub i} representant respectivement les fractions atomiques de i dans les phases solide et liquide), a partir des proprietes thermodynamiques des systemes binaires de type: (i, M

  18. Performance Analysis of Fission and Surface Source Iteration Method for Domain Decomposed Monte Carlo Whole-Core Calculation

    International Nuclear Information System (INIS)

    Jo, Yu Gwon; Oh, Yoo Min; Park, Hyang Kyu; Park, Kang Soon; Cho, Nam Zin

    2016-01-01

    In this paper, two issues in the FSS iteration method, i.e., the waiting time for surface source data and the variance biases in local tallies are investigated for the domain decomposed, 3-D continuous-energy whole-core calculation. The fission sources are provided as usual, while the surface sources are provided by banking MC particles crossing local domain boundaries. The surface sources serve as boundary conditions for nonoverlapping local problems, so that each local problem can be solved independently. In this paper, two issues in the FSS iteration are investigated. One is quantifying the waiting time of processors to receive surface source data. By using nonblocking communication, 'time penalty' to wait for the arrival of the surface source data is reduced. The other important issue is underestimation of the sample variance of the tally because of additional inter-iteration correlations in surface sources. From the numerical results on a 3-D whole-core test problem, it is observed that the time penalty is negligible in the FSS iteration method and that the real variances of both pin powers and assembly powers are estimated by the HB method. For those purposes, three cases; Case 1 (1 local domain), Case 2 (4 local domains), Case 3 (16 local domains) are tested. For both Cases 2 and 3, the time penalties for waiting are negligible compared to the source-tracking times. However, for finer divisions of local domains, the loss of parallel efficiency caused by the different number of sources for local domains in symmetric locations becomes larger due to the stochastic errors in source distributions. For all test cases, the HB method very well estimates the real variances of local tallies. However, it is also noted that the real variances of local tallies estimated by the HB method show slightly smaller than the real variances obtained from 30 independent batch runs and the deviations become larger for finer divisions of local domains. The batch size used for the HB

  19. Hydrogen atom injection into carbon surfaces by comparison between Monte-Carlo, molecular dynamics and ab-initio calculations

    International Nuclear Information System (INIS)

    Ito, A.; Kenmotsu, T.; Kikuhara, Y.; Inai, K.; Ohya, K.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

    2009-01-01

    Full text: To understand the plasma-wall interaction on divertor plates, we investigate the interaction of hydrogen atoms and carbon materials used in the high heat flux components by the use of the following simulations. Monte-Carlo (MC) method based on binary collision approximation can calculate the sputtering process of hydrogen atoms on the carbon material quickly. Classical molecular dynamics (MD) method employs multi-body potential models and can treat realistic structures of crystal and molecule. The ab-initio method can calculate electron energy in quantum mechanics, which is regarded as realistic potential for atoms. In the present paper, the interaction of the hydrogen and the carbon material is investigated using the multi-scale (MC, MD and ab-initio) methods. The bombardment of hydrogen atoms onto the carbon material is simulated by the ACAT-code of the MC method, which cannot represent the structure of crystal, and the MD method using modified reactive empirical bond order (REBO) potential, which treats single crystal graphite and amorphous carbon. Consequently, we clarify that the sputtering yield and the reflection rate calculated by the ACAT-code agree with those on the amorphous carbon calculated by the MD. Moreover, there are many kinds of REBO potential for the MD. Adsorption, reflection and penetration rates between a hydrogen atom and a graphene surface are calculated by the MD simulations using the two kinds of potential model. For the incident energy of less than 1 eV, the MD simulation using the modified REBO potential, which is based on Brenner's REBO potential in 2002, shows that reflection is dominant, while the most popular Brenner's REBO potential in 1990 shows that adsorption is dominant. This reflection of the low energy injection is caused by a small potential barrier for the hydrogen atom in the modified REBO potential. The small potential barrier is confirmed by the ab-initio calculations, which are hybrid DFT (B3LYP/cc-pVDZ), ab

  20. Constituent models and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    1975-01-01

    The discussion of constituent models and large transverse momentum reactions includes the structure of hard scattering models, dimensional counting rules for large transverse momentum reactions, dimensional counting and exclusive processes, the deuteron form factor, applications to inclusive reactions, predictions for meson and photon beams, the charge-cubed test for the e/sup +-/p → e/sup +-/γX asymmetry, the quasi-elastic peak in inclusive hadronic reactions, correlations, and the multiplicity bump at large transverse momentum. Also covered are the partition method for bound state calculations, proofs of dimensional counting, minimal neutralization and quark--quark scattering, the development of the constituent interchange model, and the A dependence of high transverse momentum reactions

  1. An investigation of entrance surface dose calculations for diagnostic radiology using Monte Carlo simulations and radiotherapy dosimetry formalisms

    International Nuclear Information System (INIS)

    Omrane, L Ben; Verhaegen, F; Chahed, N; Mtimet, S

    2003-01-01

    Our aim in this work was to investigate the methodology used in the determination of the entrance surface dose (ESD) in diagnostic radiology. In kV x-rays for low-energy photons (tube potential up to 160 kV, HVL: 1-8 mm Al), the ESD is based on the use of the ratio of mass-energy absorption coefficients and backscatter factors. A full simulation of the photon and electron transport in a kilovoltage x-ray unit, using the Monte Carlo code BEAM/EGS4, was performed to obtain an accurate beam phase space for use in dose calculation. The modelled phase space was experimentally validated for the beam qualities (measured HVL: 3.3 mm Al-2.2 mm Cu) and showed good agreement between calculated and measured HVLs, air kerma and relative dose distributions. We have computed the conversion factors from air kerma to water or soft tissue absorbed dose at the surface of a phantom for beam qualities (HVL: 3.3-8.35 mm Al). The same model was also used to calculate the ESD in water and in soft tissue for the low-energy photon range considered. The results show that the numerical differences between the air kerma and the water kerma based backscatter factors are insignificant. The same conclusion was reached for the (μ en /ρ) ratios, for soft tissue to air, evaluated using either the primary photon spectra or the spectra at the surface of a phantom. Furthermore, the good agreement obtained for the computation of the conversion factors with a full BEAM/EGS4 model confirms the previous studies which are based on different sources for the spectral distribution and different beam geometries (pencil beam or point source assumptions). On the other hand, the ESD in water or soft tissue is well described either with the B air or the B w formalism. Conversion factors from air kerma to ESD in these media are proposed in this work for several beam qualities in diagnostic radiology

  2. Energy coupling of nuclear bursts in and above the ocean surface: source region calculations and experimental validation

    International Nuclear Information System (INIS)

    Clarke, D.B.; Harben, P.E.; Rock, D.W.; White, J.W.; Piacsek, A.

    1997-01-01

    In support of the Comprehensive Test Ban, research is under way on the long range propagation of signals from nuclear explosions in deep underwater sound (SOFAR) channel. Initially our work at LLNL on signals in the source region considered explosions in or above deep ocean. We studied the variation of wave properties and source region energy coupling as a function of height or depth of burst. Initial calculations on the CALE hydrodynamics code were linked at a few hundred milliseconds to a version of NRL's weak code, NPE, which solves the nonlinear progressive wave equation. The simulation of the wave propagation was carried down to 5000 m depth and out to 10,000 m range. We have completed ten such simulations at a variety of heights and depths below the ocean surface

  3. Density Functional Theory Calculations Revealing Metal-like Band Structures for Ultrathin Ge {111} and {211} Surface Layers.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael Hsuan-Yi

    2018-05-21

    To find out if germanium should also possess facet-dependent electrical conductivity properties, surface state density functional theory (DFT) calculations were performed on 1-6 layers of Ge (100), (110), (111), and (211) planes. Tunable Ge (100) and (110) planes always present the same semiconducting band structure with a band gap of 0.67 eV expected of bulk germanium. In contrast, 1, 2, 4, and 5 layers of Ge (111) and (211) plane models show metal-like band structures with continuous density of states (DOS) throughout the entire band. For 3 and 6 layers of Ge (111) and (211) plane models, the normal semiconducting band structure was obtained. The plane layers with metal-like band structures also show Ge-Ge bond length deviations and bond distortions, as well as significantly different 4s and 4p frontier orbital electron count and their relative percentages integrated over the valence and conduction bands from those of the semiconducting state. These differences should contribute to strikingly dissimilar band structures. The calculation results suggest observation of facet-dependent electrical conductivity properties of germanium materials, and transistors made of germanium may also need to consider the facet effects with shrinking dimensions approaching 3 nm. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Constituency Orientation in Irish Politics

    DEFF Research Database (Denmark)

    Kusche, Isabel

    2017-01-01

    The constituency orientation of Irish politicians is a recurring topic in Irish political science. Its analysis has predominantly focused on TDs. This article uses a content analysis of candidate video statements in the general election 2016 in order to assess the strength of constituency...... this pattern, indicated by the weak constituency orientation in Dublin and Cork constituencies. Results also indicate differences between parties and some political statuses, while the gender of the candidates is of no relevance. Although the material does not permit a clear distinction between effects...... of political culture and short-term considerations, taken together the results indicate that localism in Irish politics matters, but in more complicated ways than usually depicted....

  5. Computing the full spectrum of large sparse palindromic quadratic eigenvalue problems arising from surface Green's function calculations

    Science.gov (United States)

    Huang, Tsung-Ming; Lin, Wen-Wei; Tian, Heng; Chen, Guan-Hua

    2018-03-01

    Full spectrum of a large sparse ⊤-palindromic quadratic eigenvalue problem (⊤-PQEP) is considered arguably for the first time in this article. Such a problem is posed by calculation of surface Green's functions (SGFs) of mesoscopic transistors with a tremendous non-periodic cross-section. For this problem, general purpose eigensolvers are not efficient, nor is advisable to resort to the decimation method etc. to obtain the Wiener-Hopf factorization. After reviewing some rigorous understanding of SGF calculation from the perspective of ⊤-PQEP and nonlinear matrix equation, we present our new approach to this problem. In a nutshell, the unit disk where the spectrum of interest lies is broken down adaptively into pieces small enough that they each can be locally tackled by the generalized ⊤-skew-Hamiltonian implicitly restarted shift-and-invert Arnoldi (G⊤SHIRA) algorithm with suitable shifts and other parameters, and the eigenvalues missed by this divide-and-conquer strategy can be recovered thanks to the accurate estimation provided by our newly developed scheme. Notably the novel non-equivalence deflation is proposed to avoid as much as possible duplication of nearby known eigenvalues when a new shift of G⊤SHIRA is determined. We demonstrate our new approach by calculating the SGF of a realistic nanowire whose unit cell is described by a matrix of size 4000 × 4000 at the density functional tight binding level, corresponding to a 8 × 8nm2 cross-section. We believe that quantum transport simulation of realistic nano-devices in the mesoscopic regime will greatly benefit from this work.

  6. The exact calculation of the e. m. field arising from the scattering of twodimensional electromagnetic waves at a perfectly conducting cylindrical surface of arbitrary shape

    NARCIS (Netherlands)

    Hoenders, B.J.

    1982-01-01

    The scattered field generated by the interaction of an incoming twodimensional electromagnetic wave with a cylindrical perfectly conducting surface is calculated. The scattered field is obtained in closed form.

  7. Direct visual evidence of end-on adsorption geometry of pyridine on silver surface investigated by surface enhanced Raman scattering and density functional theory calculations.

    Science.gov (United States)

    Bhunia, Snehasis; Forster, Stefan; Vyas, Nidhi; Schmitt, Hans-Christian; Ojha, Animesh K

    2015-12-05

    Fourier transform Raman (FT-Raman) spectra of neat pyridine (Py) and surface enhanced Raman scattering (SERS) spectra of Py with silver nanoparticles (AgNPs) solution at different molar concentrations (X=1.5M, 1.0M, 0.50 M, 0.25 M, and 0.125 M) were recorded using 1064 nm excitation wavelength. The intensity of Raman bands at ∼1003 (ν11) and ∼1035 (ν21) cm(-1) of Py is enhanced in the SERS spectra. Two new Raman bands were observed at ∼1009 (ν12) and ∼1038 (ν22) cm(-1) in the SERS spectra. These bands correspond to the ring breathing vibrations of Py molecules adsorbed at the AgNPs surface. The value of intensity ratios (I12/I11) and (I21/I22) is increased with dilution and attains a maximum value at X=0.5M and upon further dilution (0.25 and 0.125 M) it drops gradually. The theoretically calculated Raman spectra were found to be in good agreement with experimentally observed Raman spectra. Both, experimental and theoretical investigations have confirmed that the Py interacts with AgNPs via the end-on geometry. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Contribution of coated humic acids calculated through their surface coverage on nano iron oxides for ofloxacin and norfloxacin sorption.

    Science.gov (United States)

    Peng, Hongbo; Liang, Ni; Li, Hao; Chen, Fangyuan; Zhang, Di; Pan, Bo; Xing, Baoshan

    2015-09-01

    Sorption of organic contaminants on organo-mineral complexes has been investigated extensively, but the sorption contribution of mineral particles was not properly addressed before calculating KOC, especially for ionic organic contaminants. We measured the surface coverage of a humic acid (HA) on nano iron oxides (n-Fe2O3) in a series of synthesized organo-mineral complexes. The contribution of the coated HA to ofloxacin (OFL) and norfloxacin (NOR) sorption in HA-n-Fe2O3 complexes was over 80% of the total sorption with the surface coverage of 36% and fOC of 1.6%. All the coated HA showed higher sorption to NOR and OFL in comparison to the original HA, suggesting HA fractionation and/or physical re-conformation during organo-mineral complex formation. The decreased KOC with multilayer coating may suggest the importance of site-specific interactions for OFL sorption, while the increased KOC with multilayer coating may suggest the importance of partitioning in hydrophobic region for NOR sorption. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Inferring CO2 Fluxes from OCO-2 for Assimilation into Land Surface Models to Calculate Net Ecosystem Exchange

    Science.gov (United States)

    Prouty, R.; Radov, A.; Halem, M.; Nearing, G. S.

    2016-12-01

    Investigations of mid to high latitude atmospheric CO2 show a growing seasonal amplitude. Land surface models poorly predict net ecosystem exchange (NEE) and are unable to substantiate these sporadic observations. An investigation of how the biosphere has reacted to changes in atmospheric CO2 is essential to our understanding of potential climate-vegetation feedbacks. A global, seasonal investigation of CO2-flux is then necessary in order to assimilate into land surface models for improving the prediction of annual NEE. The Atmospheric Radiation Measurement program (ARM) of DOE collects CO2-flux measurements (in addition to CO2 concentration and various other meteorological quantities) at several towers located around the globe at half hour temporal frequencies. CO2-fluxes are calculated via the eddy covariance technique, which utilizes CO2-densities and wind velocities to calculate CO2-fluxes. The global coverage of CO2 concentrations as provided by the Orbiting Carbon Observatory (OCO-2) provide satellite-derived CO2 concentrations all over the globe. A framework relating the satellite-inferred CO2 concentrations collocated with the ground-based ARM as well as Ameriflux stations would enable calculations of CO2-fluxes far from the station sites around the entire globe. Regression techniques utilizing deep-learning neural networks may provide such a framework. Additionally, meteorological reanalysis allows for the replacement of the ARM multivariable meteorological variables needed to infer the CO2-fluxes. We present the results of inferring CO2-fluxes from OCO-2 CO2 concentrations for a two year period, Sept. 2014- Sept. 2016 at the ARM station located near Oklahoma City. A feed-forward neural network (FFNN) is used to infer relationships between the following data sets: F([ARM CO2-density], [ARM Meteorological Data]) = [ARM CO2-Flux] F([OCO-2 CO2-density],[ARM Meteorological Data]) = [ARM CO2-Flux] F([ARM CO2-density],[Meteorological Reanalysis]) = [ARM CO2-Flux

  10. Surface tension and related thermodynamic quantities of aqueous electrolyte solutions

    CERN Document Server

    Matubayasi, Norihiro

    2013-01-01

    Surface tension provides a thermodynamic avenue for analyzing systems in equilibrium and formulating phenomenological explanations for the behavior of constituent molecules in the surface region. While there are extensive experimental observations and established ideas regarding desorption of ions from the surfaces of aqueous salt solutions, a more successful discussion of the theory has recently emerged, which allows the quantitative calculation of the distribution of ions in the surface region. Surface Tension and Related Thermodynamic Quantities of Aqueous Electrolyte Solutions provides a d

  11. Sivers function in constituent quark models

    CERN Document Server

    Scopetta, S.; Fratini, F.; Vento, V.

    2008-01-01

    A formalism to evaluate the Sivers function, developed for calculations in constituent quark models, is applied to the Isgur-Karl model. A non-vanishing Sivers asymmetry, with opposite signs for the u and d flavor, is found; the Burkardt sum rule is fulfilled up to 2 %. Nuclear effects in the extraction of neutron single spin asymmetries in semi-inclusive deep inelastic scattering off 3He are also evaluated. In the kinematics of JLab, it is found that the nuclear effects described by an Impulse Approximation approach are under control.

  12. Short-term variations in core surface flow resolved from an improved method of calculating observatory monthly means

    Science.gov (United States)

    Olsen, Nils; Whaler, Kathryn A.; Finlay, Christopher C.

    2014-05-01

    Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first differences for core surface advective flows. The flow is assumed steady over three consecutive months to ensure uniqueness; the effects of more rapid changes should be attenuated by the weakly conducting mantle. Observatory data are inverted directly for a regularised core flow, rather than deriving it from a secular variation spherical harmonic model. The main field is specified by the CHAOS-4 model. Data from up to 128 observatories between 1997 and 2013 were used to calculate 185 flow models from the omm and rmm, for each possible set of three consecutive months. The full 3x3 (non-diagonal) data covariance matrix was used, and two-norm (least squares) minimisation performed. We are able to fit the data to the target (weighted) misfit of 1, for both omm and rmm inversions, provided we incorporate the full data covariance matrix, and produce consistent, plausible flows. Fits are better for rmm flows. The flows exhibit noticeable changes over timescales of a few months. However, they follow rapid excursions in the omm that we suspect result from external field contamination

  13. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

    Science.gov (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

    2017-06-01

    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  14. How to calculate linear absorption spectra with lifetime broadening using fewest switches surface hopping trajectories: A simple generalization of ground-state Kubo theory

    International Nuclear Information System (INIS)

    Petit, Andrew S.; Subotnik, Joseph E.

    2014-01-01

    In this paper, we develop a surface hopping approach for calculating linear absorption spectra using ensembles of classical trajectories propagated on both the ground and excited potential energy surfaces. We demonstrate that our method allows the dipole-dipole correlation function to be determined exactly for the model problem of two shifted, uncoupled harmonic potentials with the same harmonic frequency. For systems where nonadiabatic dynamics and electronic relaxation are present, preliminary results show that our method produces spectra in better agreement with the results of exact quantum dynamics calculations than spectra obtained using the standard ground-state Kubo formalism. As such, our proposed surface hopping approach should find immediate use for modeling condensed phase spectra, especially for expensive calculations using ab initio potential energy surfaces

  15. Metal-like Band Structures of Ultrathin Si {111} and {112} Surface Layers Revealed through Density Functional Theory Calculations.

    Science.gov (United States)

    Tan, Chih-Shan; Huang, Michael H

    2017-09-04

    Density functional theory calculations have been performed on Si (100), (110), (111), and (112) planes with tunable number of planes for evaluation of their band structures and density of states profiles. The purpose is to see whether silicon can exhibit facet-dependent properties derived from the presence of a thin surface layer having different band structures. No changes have been observed for single to multiple layers of Si (100) and (110) planes with a consistent band gap between the valence band and the conduction band. However, for 1, 2, 4, and 5 Si (111) and (112) planes, metal-like band structures were obtained with continuous density of states going from the valence band to the conduction band. For 3, 6, and more Si (111) planes, as well as 3 and 6 Si (112) planes, the same band structure as that seen for Si (100) and (110) planes has been obtained. Thus, beyond a layer thickness of five Si (111) planes at ≈1.6 nm, normal semiconductor behavior can be expected. The emergence of metal-like band structures for the Si (111) and (112) planes are related to variation in Si-Si bond length and bond distortion plus 3s and 3p orbital electron contributions in the band structure. This work predicts possession of facet-dependent electrical properties of silicon with consequences in FinFET transistor design. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. [Chemical constituents in Buddleja albiflora].

    Science.gov (United States)

    Tao, Liang; Huang, Jincheng; Zhao, Yanping; Li, Chong

    2009-12-01

    To study the chemical constituents of Buddleja albiflora. The constituents were isolated by column chromatography and their structures were elucidated by spectroscopic methods. Eleven compounds were isolated and identified as luteolin (1), quercetin (2), quercetin-3-O-beta-D-glucopyranoside (3), apigenin (4), apigenin-7-O-beta-D-glucopyranoside (5), apigenin-7-O-neohesperidoside (6), acacetin-7-O-beta-L-rhamnopyranosyl-(1-6)-beta-D-glucopyranoside (7), cranioside A (8), acetylmartynoside B (9), 4"-O-acetylmartynoside (10), isomartynoside (11). All these compounds were obtained from B. albiflora for the first time and compound 8 was obtained from the genus Buddleja for the first time.

  17. Surface tension modelling of liquid Cd-Sn-Zn alloys

    Science.gov (United States)

    Fima, Przemyslaw; Novakovic, Rada

    2018-06-01

    The thermodynamic model in conjunction with Butler equation and the geometric models were used for the surface tension calculation of Cd-Sn-Zn liquid alloys. Good agreement was found between the experimental data for limiting binaries and model calculations performed with Butler model. In the case of ternary alloys, the surface tension variation with Cd content is better reproduced in the case of alloys lying on vertical sections defined by high Sn to Zn molar fraction ratio. The calculated surface tension is in relatively good agreement with the available experimental data. In addition, the surface segregation of liquid ternary Cd-Sn-Zn and constituent binaries has also been calculated.

  18. Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

    International Nuclear Information System (INIS)

    Sun Jizhong; Stirner, Thomas

    2009-01-01

    Ab initio supercell calculations employing the periodic Hartree-Fock formalism are presented of the (0001) α-Cr 2 O 3 surface with a partially or totally Al-substituted external layer. In the simulations a fraction of the Cr atoms at the surface of the chromia slab are replaced by Al atoms, and the Al surface coverage is varied between zero (pure chromia) and 100% (Al-terminated chromia). The surface Al atoms are found to relax inwards considerably, with the magnitude of the relaxation decreasing with increasing Al surface coverage. The calculations also reveal that the surface energy of the slab decreases with increasing Al coverage. Finally, the electronic properties at the surface of the Al-substituted (0001) α-Cr 2 O 3 slabs are investigated. Here the calculations show that the substitution of Cr by Al gives rise to an increase in the covalency of the Al-O bonds compared to slabs of pure alumina. In contrast, the influence of the surface Al atoms on the electrostatic potential in the (0001) plane of metal ions is relatively small. These findings support the utilisation of α-chromia substrates for the templated growth of α-alumina, which is consistent with recent experiments.

  19. Analysis of gamma irradiated pepper constituents, 5

    International Nuclear Information System (INIS)

    Takagi, Kazuko; Okuyama, Tsuneo; Ishikawa, Toshihiro.

    1988-01-01

    Gamma irradiated peppers (10 krad, 100 krad, 1 Mrad) were analyzed by HPLC. The extraction method and HPLC conditions were same as the first report, that is, the extraction from pepper was performed by Automatic Air Hammer and the extracted samples were separated on a reversed phase C 8 column with a concave gradient from 0.1% trifluoro aceticacid (TFA) in water to 75% acetonitrile-0.1% TFA in water for 60 minutes and detected at 210 nm, 280 nm. It is difficult to compare with irradiated and unirradiated pepper constituents by their peak height or area. And the method of multi variant statistically analysis was introduced. The 'peak n area/peak n + 1 area' ratio was calculated by computer. Each peak area was accounted by integrator. The value of these ratio were called 'parameter'. Each chromatogram has 741 parameters calculated with 39 chromatographic peaks. And these parameters were abopted to the multi variant statiscally analysis. Comparison of constituents between irradiated pepper and unirradiated pepper was done by 741 parameters. The correlation of parameters between irradiated and unirradiated was investigated by use of computer. Some parameters of irradiated case were selected as which had no correlation with unirradiated case. That is to say these parameters were thought to be changed with gamma spectrum irradiation. By this method, Coumarin was identified as a changed component with gamma irradiation. (author)

  20. Antifungal constituents of Melicope borbonica

    DEFF Research Database (Denmark)

    Simonsen, Henrik Toft; Adsersen, Anne; Bremner, Paul

    2004-01-01

    -methoxycoumarin, cedrelopsin and psoralen], two sesquiterpenes (alpha-curcumene and 3,6-epidioxy-1,10-bisaboladiene), eugenol, methyleugenol and a lignan (sesamin) were isolated. None of the isolated constituents exhibited antiin fl ammatory activity in vitro. No alkaloids were detected....

  1. Calculation of the uncertainty associated to the result of entrance surface air kerma for conventional radiology patients

    International Nuclear Information System (INIS)

    Blanco, D.; Mora, P.; Khoury, H.; Fabri, D.; Leyton, F.; Cardenas, J.; Blanco, S.; Kodlulovich, S.; Roas, N.; Benavente, T.; Ortiz Lopez, P.; Ramirez, R.

    2008-01-01

    Radiation doses from diagnostic radiology are the largest contribution to the collective dose and the use of guidance (reference levels) has proven to be a tool for optimization of protection. Recently, with the support of the International Atomic Energy Agency (IAEA), eight countries of the Latin-American region have been working together on a programme to test methodologies for determining preliminary values of guidance levels for X-ray chest, lumbar spine and breast examinations. The approach used was to obtain entrance surface air kerma from measurements of X-ray tube outputs, corrected for distance and backscatter and later for real exposure parameters used with patients. For quality control, some of these values for a reduced number of patients were compared with direct TLD measurements directly placed on the patient during exposure. Given the number of parameters involved in the two methods, relatively large differences are deemed to be found in the comparison. The only way of deciding if measurements and calculations are outliers, for example, due to a systematic error or a mistake, is to compare these differences with the combined uncertainty. The aim of this paper is to present (in a detailed way) the methodology used in the pilot program ARCAL LXXV, the analyses of data performed within the survey and the estimated uncertainty. The parameters analyzed were: precision of the readings, positioning of the detector, reproducibility of the mAs and kV, long term stability of the instrument, radiation quality, kerma rate, radiation incidence, field size and field homogeneity, calibration factor of the equipment, temperature and pressure measurement, X-ray tube output curve adjustment, backscatter factor and focus-patient distance. The combined standard uncertainty for Ke in chest radiography in adult patients of standard complexion, was 12%, and the expanded uncertainty (k=2) was 24%. (author)

  2. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M. [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  3. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    International Nuclear Information System (INIS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-01-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band

  4. Constituents

    DEFF Research Database (Denmark)

    Thrane, Torben

    2004-01-01

    Taking language as a special, second-order representational system, the article explores some consequences of this view for syntactico-semantic analysis, in particular for the notion of argument structure.......Taking language as a special, second-order representational system, the article explores some consequences of this view for syntactico-semantic analysis, in particular for the notion of argument structure....

  5. Using Neural Networks to Improve the Performance of Radiative Transfer Modeling Used for Geometry Dependent Surface Lambertian-Equivalent Reflectivity Calculations

    Science.gov (United States)

    Fasnacht, Zachary; Qin, Wenhan; Haffner, David P.; Loyola, Diego; Joiner, Joanna; Krotkov, Nickolay; Vasilkov, Alexander; Spurr, Robert

    2017-01-01

    Surface Lambertian-equivalent reflectivity (LER) is important for trace gas retrievals in the direct calculation of cloud fractions and indirect calculation of the air mass factor. Current trace gas retrievals use climatological surface LER's. Surface properties that impact the bidirectional reflectance distribution function (BRDF) as well as varying satellite viewing geometry can be important for retrieval of trace gases. Geometry Dependent LER (GLER) captures these effects with its calculation of sun normalized radiances (I/F) and can be used in current LER algorithms (Vasilkov et al. 2016). Pixel by pixel radiative transfer calculations are computationally expensive for large datasets. Modern satellite missions such as the Tropospheric Monitoring Instrument (TROPOMI) produce very large datasets as they take measurements at much higher spatial and spectral resolutions. Look up table (LUT) interpolation improves the speed of radiative transfer calculations but complexity increases for non-linear functions. Neural networks perform fast calculations and can accurately predict both non-linear and linear functions with little effort.

  6. Calculations of the optical properties for FA1:Ag+ centers and CN interactions at the regular and defect sites of the LiI (0 0 1) surface: First principle calculations

    International Nuclear Information System (INIS)

    Abdel Aal, S.

    2007-01-01

    The optical properties of the F A1 :Ag + color centers and CN interactions at the flat, edge and corner surfaces of LiI (0 0 1) were investigated by using quantum mechanical configuration interaction singles (CIS) and density functional theory (DFT) ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and the nearest-neighbor ions to the defect site were allowed to relax to equilibrium in order to calculate the optical properties. The sensitivity of the calculated transition energies (Stokes shifts) of F A1 :Ag + centers as well as related optical properties such as optical-optical conversion efficiency, relaxed excited states of the defect-containing surface, orientational destruction of the point defect, recording sensitivity, and the Glasner-Tompkins empirical rule, to the coordination number of the surface ion and artificial polarization were examined. The dependance of the adsorption energies of CN at LiI (0 0 1) surface, the coadsorption of CN, and the charge transfer reactions between CN and the paramagnetic iodine vacancy on the coordination number and artificial polarization effects were also clarified

  7. Ti, Al and N adatom adsorption and diffusion on rocksalt cubic AlN (001) and (011) surfaces: Ab initio calculations

    Science.gov (United States)

    Mastail, C.; David, M.; Nita, F.; Michel, A.; Abadias, G.

    2017-11-01

    We use ab initio calculations to determine the preferred nucleation sites and migration pathways of Ti, Al and N adatoms on cubic NaCl-structure (B1) AlN surfaces, primary inputs towards a further thin film growth modelling of the TiAlN alloy system. The potential energy landscape is mapped out for both metallic species and nitrogen adatoms for two different AlN surface orientations, (001) and (110), using density functional theory. For all species, the adsorption energies on AlN(011) surface are larger than on AlN(001) surface. Ti and Al adatom adsorption energy landscapes determined at 0 K by ab initio show similar features, with stable binding sites being located in, or near, epitaxial surface positions, with Ti showing a stronger binding compared to Al. In direct contrast, N adatoms (Nad) adsorb preferentially close to N surface atoms (Nsurf), thus forming strong N2-molecule-like bonds on both AlN(001) and (011). Similar to N2 desorption mechanisms reported for other cubic transition metal nitride surfaces, in the present work we investigate Nad/Nsurf desorption on AlN(011) using a drag calculation method. We show that this process leaves a Nsurf vacancy accompanied with a spontaneous surface reconstruction, highlighting faceting formation during growth.

  8. Study of Cs adsorption on Ga(Mg)0.75Al0.25N (0 0 0 1) surface: A first principle calculation

    International Nuclear Information System (INIS)

    Yang, Mingzhu; Chang, Benkang; Hao, Guanghui; Guo, Jing; Wang, Honggang; Wang, Meishan

    2013-01-01

    In order to study the activation process of Ga 1−x Al x N photocathodes theoretically, models of Cs adsorption on Ga(Mg) 0.75 Al 0.25 N (0 0 0 1) surface are built, then the atomic structure, electronic structure, adsorption energy, work function, dipole moment and optical properties of the models are calculated. All calculations are carried out using Cambridge Serial Total Energy Package (CASTEP) based on first principle. Results show that Cs adsorption on Mg doping Ga 1−x Al x N (0 0 0 1) surface can reduce work function of the surface, and the favorite adsorption site is on the top of p-type impurity. Cs adsorption on p-type Ga 1−x Al x N (0 0 0 1) surface can produce the structure of p-type bulk with n-type surface, which is helpful to surface band bend downward and decrease electron affinity seriously. The absorption coefficient of Cs adsorption system is less than that of the clean surface. Theoretical study of Cs adsorption on Ga 1−x Al x N (0 0 0 1) surface can help to improve activation technology of Ga 1−x Al x N photocathodes.

  9. A pH dependent Raman and surface enhanced Raman spectroscopic studies of citrazinic acid aided by theoretical calculations

    Science.gov (United States)

    Sarkar, Sougata; Chowdhury, Joydeep; Dutta, Soumen; Pal, Tarasankar

    2016-12-01

    A pH dependent normal Raman scattering (NRS) and surface enhanced Raman scattering (SERS) spectral patterns of citrazinic acid (CZA), a biologically important molecule, have been investigated. The acid, with different pKa values ( 4 and 11) for the two different functional groups (-COOH and -OH groups), shows interesting range of color changes (yellow at pH 14 and brown at pH 2) with the variation in solution pH. Thus, depending upon the pH of the medium, CZA molecule can exist in various protonated and/or deprotonated forms. Here we have prescribed the existence different possible forms of CZA at different pH (Forms ;C;, ;H; and ;Dprot; at pH 14 and Forms ;A;, ;D;, and ;P; at pH 2 respectively). The NRS spectra of these solutions and their respective SERS spectra over gold nanoparticles were recorded. The spectra clearly differ in their spectral profiles. For example the SERS spectra recorded with the CZA solution at pH 2 shows blue shift for different bands compared to its NRS window e.g. 406 to 450 cm- 1, 616 to 632 cm- 1, 1332 to 1343 cm- 1 etc. Again, the most enhanced peak at 1548 cm- 1 in NRS while in the SERS window this appears at 1580 cm- 1. Similar observation was also made for CZA at pH 14. For example, the 423 cm- 1 band in the NRS profile experience a blue shift and appears at 447 cm- 1 in the SERS spectrum as well as other bands at 850, 1067 and 1214 cm- 1 in the SERS window are markedly enhanced. It is also worth noting that the SERS spectra at the different pH also differ from each other. These spectral differences indicate the existence of various adsorptive forms of the CZA molecule depending upon the pH of the solution. Therefore based on the experimental findings we propose different possible molecular forms of CZA at different pH (acidic and alkaline) conditions. For example forms 'A', 'D' and 'P' existing in acidic pH (pH 2) and three other deprotonated forms 'C', 'H' and 'Dprot' in alkaline pH (pH 14). The DFT calculations for these

  10. Calculation of a vacuum system of the installation for cleaning the surface of metal rolling by a cathode spot of a vacuum arc

    Science.gov (United States)

    Kuznetsov, V. G.; Kurbanov, T. A.; Kostrin, D. K.

    2017-07-01

    In this work are presented the installations for cleaning the surface of rolled products (wire and ribbon) from scale and technological lubricant with gateway systems of open type. The calculation of gateway devices and the optimal selection of pumping systems are shown.

  11. User's guide for SLWDN9, a code for calculating flux-surfaced-averaging of alpha densities, currents, and heating in non-circular tokamaks

    International Nuclear Information System (INIS)

    Hively, L.M.; Miley, G.M.

    1980-03-01

    The code calculates flux-surfaced-averaged values of alpha density, current, and electron/ion heating profiles in realistic, non-circular tokamak plasmas. The code is written in FORTRAN and execute on the CRAY-1 machine at the Magnetic Fusion Energy Computer Center

  12. PC-version of RAM6-code for calculation of parameters of the effective logarithmic boundary condition at the absorbent rod surface in reactor

    International Nuclear Information System (INIS)

    Le Van Ngoc; Ngo Dang Nhan

    1990-01-01

    The RAM-6 code for calculation of parameters of the effective logarithmic boundary condition at the absorbent rod surface in reactor is suitably modofied to work on IBM PC, the instructions for its usage are presented and capabilities of the personal cpmputer oriented RAM-6 code are demonstrated. (author). 4 refs, 5 tabs, 2 figs

  13. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

    Science.gov (United States)

    Homayoon, Zahra

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  14. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

    Science.gov (United States)

    Homayoon, Zahra

    2014-09-01

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  15. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  16. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

    International Nuclear Information System (INIS)

    Homayoon, Zahra

    2014-01-01

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO + (H 2 O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO + (H 2 O) and NO + (D 2 O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO + (H 2 O) and NO + (D 2 O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO + (H 2 O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing

  17. An analytical solution to calculate bulk mole fractions for any number of components in aerosol droplets after considering partitioning to a surface layer

    Directory of Open Access Journals (Sweden)

    D. Topping

    2010-11-01

    Full Text Available Calculating the equilibrium composition of atmospheric aerosol particles, using all variations of Köhler theory, has largely assumed that the total solute concentrations define both the water activity and surface tension. Recently however, bulk to surface phase partitioning has been postulated as a process which significantly alters the predicted point of activation. In this paper, an analytical solution to calculate the removal of material from a bulk to a surface layer in aerosol particles has been derived using a well established and validated surface tension framework. The applicability to an unlimited number of components is possible via reliance on data from each binary system. Whilst assumptions regarding behaviour at the surface layer have been made to facilitate derivation, it is proposed that the framework presented can capture the overall impact of bulk-surface partitioning. Demonstrations of the equations for two and five component mixtures are given while comparisons are made with more detailed frameworks capable at modelling ternary systems at higher levels of complexity. Predictions made by the model across a range of surface active properties should be tested against measurements. Indeed, reccomendations are given for experimental validation and to assess sensitivities to accuracy and required level of complexity within large scale frameworks. Importantly, the computational efficiency of using the solution presented in this paper is roughly a factor of 20 less than a similar iterative approach, a comparison with highly coupled approaches not available beyond a 3 component system.

  18. Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations

    Science.gov (United States)

    Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O.; Redinger, Josef; Vernes, András; Mohn, Peter

    2018-03-01

    The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/Cdia) interfaces, respectively, were investigated within the framework of density functional theory (DFT). To this end the approach, contact, and subsequent separation of two atomically flat surfaces consisting of the aforementioned pairs of materials were simulated. These calculations were performed for the clean as well as oxygenated and hydrogenated Al and Cdia surfaces, respectively. Various contact configurations were considered by studying several lateral arrangements of the involved surfaces at the interface. Material transfer is typically possible at interfaces between the investigated clean surfaces; however, the addition of O to the Al and H to the Cdia surfaces was found to hinder material transfer. This passivation occurs because of a significant reduction of the adhesion energy at the examined interfaces, which can be explained by the distinct bonding situations.

  19. Density Functional Calculation of the 0.5ML-Terminated Allyl Mercaptan/Si(100)-(2 × 1) Surface

    International Nuclear Information System (INIS)

    Chun-Mei, Tang; Kai-Ming, Deng; Xuan, Chen; Chuan-Yun, Xiao; Yu-Zhen, Liu; Qun-Xiang, Li

    2009-01-01

    The structural and electronic properties of the 0.5 ML-terminated allyl mercaptan (ALM)/Si(100)-(2 × 1) surface are studied using the density functional method. The calculated absorption energy of the ALM molecule on the 0.5 ML-terminated ALM/Si(100)-(2 × 1) surface is 3.36 eV, implying that adsorption is strongly favorable. The electronic structure calculations show that the ALM/Si(100)-(2 × 1), the clean Si(100)-(2 × 1), and the fully-terminated H/Si(100)-(2 × 1) surfaces have the nature of an indirect band gap semiconductor. The highest occupied molecular orbital is dominated by the ALM, confirming the mechanism proposed by Hossain for its chain reaction. (condensed matter: structure, mechanical and thermal properties)

  20. Calculation of Thermal Mode of Flat Irradiated Ceramic Mass Sample’ while Evaporating Moisture from Heated-up Surface

    Directory of Open Access Journals (Sweden)

    S. N. Osipov

    2004-01-01

    Full Text Available The solution of a differential heat conduction equation is given in view of cooling effect of moisture evaporation from a heated surface. In this case heating heat flow is diminishing in time exponentially. The most typical nomographic temperature and temperature gradient charts of heated surface and mean temperature of a plate are presented in the paper.

  1. Support structure for reactor core constituent element

    International Nuclear Information System (INIS)

    Aida, Yasuhiko.

    1993-01-01

    A connection pipe having an entrance nozzle inserted therein as a reactor core constituent element is protruded above the upper surface of a reactor core support plate. A through hole is disposed to the protruding portion of the connection pipe. The through hole and a through hole disposed to the reactor core support plate are connected by a communication pipe. A shear rod is disposed in a horizontal portion at the inside of the communication pipe and is supported by a spring horizontally movably. Further, a groove is disposed at a position of the entrance nozzle opposing to the shear rod. The shear rod is urged out of the communication pipe by the pressure of the high pressure plenum and the top end portion of the shear rod is inserted to the groove of the entrance nozzle during operation. Accordingly, the shear rod is positioned in a state where it is extended from the through hole of the communication pipe to the groove of the entrance nozzle. This can mechanically constrain the rising of the reactor core constituent elements by the shear rod upon occurrence of earthquakes. (I.N.)

  2. Surface-water-quality assessment of the Upper Illinois River basin in Illinois, Indiana, and Wisconsin; cross-sectional and depth variation of water-quality constituents and properties in the Upper Illinois River basin, 1987-88

    Science.gov (United States)

    Marron, Donna C.; Blanchard, Stephen F.

    1995-01-01

    Data on water velocity, temperature, specific con- ductance, pH, dissolved oxygen concentration, chlorophyll concentration, suspended sediment con- centration, fecal-coliform counts, and the percen- tage of suspended sediment finer than 62 micrometers ranged up to 21 percent; and cross-section coefficients of variation of the concentrations of suspended sediment, fecal coliform, and chlorophyll ranged from 7 to 115 percent. Midchannel measure- ments of temperature, specific conductance, and pH were within 5 percent of mean cross-sectional values of these properties at the eight sampling sites, most of which appear well mixed because of the effect of dams and reservoirs. Measurements of the concentration of dissolved oxygen at various cross- section locations and at variable sampling depths are required to obtain a representative value of this constituent at these sites. The large varia- bility of concentrations of chlorophyll and suspended sediment, and fecal-coliform counts at the eight sampling sites indicates that composite rather than midchannel or mean values of these constituents are likely to be most representative of the channel cross section.

  3. Activity guided isolation of chemical constituents from the ...

    African Journals Online (AJOL)

    In this study we investigated the chemical constituents of bioactive methanol extract of Euphorbia schimperi C. Presl. For this the methanol extract was fractionated into 20, 40, 60, 80% MeOH in CHCl3, and 100% MeOH fractions respectively by vacuum liquid chromatography. Excision wound surface of the animals were ...

  4. A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

    Science.gov (United States)

    Schwenke, David W.; Truhlar, Donald G.

    1988-04-01

    We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

  5. 7 CFR 930.16 - Sales constituency.

    Science.gov (United States)

    2010-01-01

    ... Definitions § 930.16 Sales constituency. Sales constituency means a common marketing organization or brokerage... 7 Agriculture 8 2010-01-01 2010-01-01 false Sales constituency. 930.16 Section 930.16 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements...

  6. Calculation of the surface water pollution index in the evaluation of environmental component of product life cycle

    Directory of Open Access Journals (Sweden)

    Олег Аскольдович Проскурнин

    2015-05-01

    Full Text Available The assessment feasibility of the combined effect of the product life cycle on the environment is grounded. As an example, the pollution of surface waters at the production stage is considered in the article. A mechanism of ranking indicators of surface water pollution according to their importance is proposed. An algorithm for checking the consistency of the statistical expert judgment in determining weight coefficient for the indicators of pollution, based on the use of the concordance coefficient, is given

  7. Short-term variations in core surface flow resolved from an improved method of calculating observatory monthly means

    DEFF Research Database (Denmark)

    Olsen, Nils; Whaler, K. A.; Finlay, Chris

    2014-01-01

    Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet...... as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm......), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first...

  8. Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method

    International Nuclear Information System (INIS)

    Scott, Tony C; Aubert-Frecon, Monique; Hadinger, Gisele; Andrae, Dirk; Grotendorst, Johannes; III, John D Morgan

    2004-01-01

    We present a general procedure, based on the Holstein-Herring method, for calculating exactly the leading term in the exponentially small exchange energy splitting between two asymptotically degenerate states of a diatomic molecule or molecular ion. The general formulae we have derived are shown to reduce correctly to the previously known exact results for the specific cases of the lowest Σ and Π states of H + 2 . We then apply our general formulae to calculate the exchange energy splittings between the lowest states of the diatomic alkali cations K + 2 , Rb + 2 and Cs + 2 , which are isovalent to H + 2 . Our results are found to be in very good agreement with the best available experimental data and ab initio calculations

  9. Effects of interfering constituents on tritium smears

    International Nuclear Information System (INIS)

    Levi, G.D. Jr.; Cheeks, K.E.

    1993-01-01

    Tritium smears are performed by Health Protection Operations (HPO) to assess transferable contamination on work place surfaces, materials for movement outside Radiologically Controlled Areas (RCA), and product containers being shipped between facilities. Historically, gas proportional counters were used to detect transferable tritium contamination collected by smearing. Because tritium is a low-energy beta emitter, gas proportional counters do not provide the sensitivity or the counting efficiency to accurately measure the tritium activity on the smear. Liquid Scintillation Counters (LSC) provide greater counting efficiency for the low-energy beta particles along with greater reliability and reproducibility compared to gas flow proportional counters. The purpose of this technical evaluation was to determine the effects of interfering constituents such as filters, dirt and oil on the counting efficiency and tritium recoveries of tritium smears by LSC

  10. Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

    A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

  11. QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface

    KAUST Repository

    Kerber, Torsten

    2013-01-23

    We present a new software to easily perform QM:MM and QM:QM\\' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al2Cl3Me3 on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so-called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol-1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc.

  12. Is there need for baryons with constituent glue

    International Nuclear Information System (INIS)

    Meissner, U.G.

    1983-01-01

    We investigate the breathing-mode spectrum of the Λ-particle in the framework of a general bag model including confinement via surface tension and volume energy. We show that the experimental states Λ 1/2 (1600) and Λ 1/2 (1800) can be described as radial surface excitations of the Λ. We further comment on a recent paper describing these Λ-excitations as baryons with constituent glue. (orig.)

  13. Comparisons of multilayer H2O adsorption onto the (110) surfaces of alpha-TiO2 and SnO2 as calculated with density functional theory.

    Science.gov (United States)

    Bandura, Andrei V; Kubicki, James D; Sofo, Jorge O

    2008-09-18

    Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO 2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO 2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

  14. Build-up and surface dose measurements on phantoms using micro-MOSFET in 6 and 10 MV x-ray beams and comparisons with Monte Carlo calculations

    International Nuclear Information System (INIS)

    Xiang, Hong F.; Song, Jun S.; Chin, David W. H.; Cormack, Robert A.; Tishler, Roy B.; Makrigiorgos, G. Mike; Court, Laurence E.; Chin, Lee M.

    2007-01-01

    This work is intended to investigate the application and accuracy of micro-MOSFET for superficial dose measurement under clinically used MV x-ray beams. Dose response of micro-MOSFET in the build-up region and on surface under MV x-ray beams were measured and compared to Monte Carlo calculations. First, percentage-depth-doses were measured with micro-MOSFET under 6 and 10 MV beams of normal incidence onto a flat solid water phantom. Micro-MOSFET data were compared with the measurements from a parallel plate ionization chamber and Monte Carlo dose calculation in the build-up region. Then, percentage-depth-doses were measured for oblique beams at 0 deg. - 80 deg. onto the flat solid water phantom with micro-MOSFET placed at depths of 2 cm, 1 cm, and 2 mm below the surface. Measurements were compared to Monte Carlo calculations under these settings. Finally, measurements were performed with micro-MOSFET embedded in the first 1 mm layer of bolus placed on a flat phantom and a curved phantom of semi-cylindrical shape. Results were compared to superficial dose calculated from Monte Carlo for a 2 mm thin layer that extends from the surface to a depth of 2 mm. Results were (1) Comparison of measurements with MC calculation in the build-up region showed that micro-MOSFET has a water-equivalence thickness (WET) of 0.87 mm for 6 MV beam and 0.99 mm for 10 MV beam from the flat side, and a WET of 0.72 mm for 6 MV beam and 0.76 mm for 10 MV beam from the epoxy side. (2) For normal beam incidences, percentage depth dose agree within 3%-5% among micro-MOSFET measurements, parallel-plate ionization chamber measurements, and MC calculations. (3) For oblique incidence on the flat phantom with micro-MOSFET placed at depths of 2 cm, 1 cm, and 2 mm, measurements were consistent with MC calculations within a typical uncertainty of 3%-5%. (4) For oblique incidence on the flat phantom and a curved-surface phantom, measurements with micro-MOSFET placed at 1.0 mm agrees with the MC

  15. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

    2002-01-01

    Roč. 4, - (2002), s. 2119-2122 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : formic acid dimer * ab initio calculations * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.838, year: 2002

  16. [Chemical constituents of Aconitum tanguticum].

    Science.gov (United States)

    Luo, Ming; Lin, Limei; Li, Chun; Wang, Zhimin; Guo, Wubao

    2012-05-01

    To study the chemical constituents isolated from the whole plant of Aconitum tanguticum. Chemical constituents were isolated and purified from the title plant by using a combination of various chromatographic techniques including column chromatography over silica gel, Sephadex LH-20, ODS and preparative HPLC. Their structures were elucidated by spectroscopic techniques including 1H-NMR, 13C-NMR, 2D-NMR, and ESI-MS. Seven compounds were isolated from this plant and their structures were identified as kaempferol-3-O-[alpha-L-rhamnopyranosyl-(1-->6)-beta-D-galactopyranoside]-7-O-alpha-L-rhamnopyrano-side (1), kaempferol-3-O-[alpha-L-rhamnopyranosyl-(1-->6)-beta-D-glucopyranoside]-7-O-alpha-L-rhamnopyranoside (2), kaempferol 7-O-alpha-L-rhamnopyranoside (3), gentiopieroside (4), vomifoliol-9-O-beta-D-glucopyranoside (5), dihydrovomifoliol-9-O-beta-D-glucopyranoside (6) and 3,4-dihydroxyphenyl alcohol-beta-D-glucopyranoside (7). All the compounds were isolated from this plant for the first time.

  17. Structure and reactivity of oxalate surface complexes on lepidocrocite derived from infrared spectroscopy, DFT-calculations, adsorption, dissolution and photochemical experiments

    Science.gov (United States)

    Borowski, Susan C.; Biswakarma, Jagannath; Kang, Kyounglim; Schenkeveld, Walter D. C.; Hering, Janet G.; Kubicki, James D.; Kraemer, Stephan M.; Hug, Stephan J.

    2018-04-01

    Oxalate, together with other ligands, plays an important role in the dissolution of iron(hdyr)oxides and the bio-availability of iron. The formation and properties of oxalate surface complexes on lepidocrocite were studied with a combination of infrared spectroscopy (IR), density functional theory (DFT) calculations, dissolution, and photochemical experiments. IR spectra measured as a function of time, concentration, and pH (50-200 μM oxalate, pH 3-7) showed that several surface complexes are formed at different rates and in different proportions. Measured spectra could be separated into three contributions described by Gaussian line shapes, with frequencies that agreed well with the theoretical frequencies of three different surface complexes: an outer-sphere complex (OS), an inner-sphere monodentate mononuclear complex (MM), and a bidentate mononuclear complex (BM) involving one O atom from each carboxylate group. At pH 6, OS was formed at the highest rate. The contribution of BM increased with decreasing pH. In dissolution experiments, lepidocrocite was dissolved at rates proportional to the surface concentration of BM, rather than to the total adsorbed concentration. Under UV-light (365 nm), BM was photolyzed at a higher rate than MM and OS. Although the comparison of measured spectra with calculated frequencies cannot exclude additional possible structures, the combined results allowed the assignment of three main structures with different reactivities consistent with experiments. The results illustrate the importance of the surface speciation of adsorbed ligands in dissolution and photochemical reactions.

  18. The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit to ab initio calculations

    International Nuclear Information System (INIS)

    González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin

    2014-01-01

    Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system

  19. Calculating and controlling the error of discrete representations of Pareto surfaces in convex multi-criteria optimization.

    Science.gov (United States)

    Craft, David

    2010-10-01

    A discrete set of points and their convex combinations can serve as a sparse representation of the Pareto surface in multiple objective convex optimization. We develop a method to evaluate the quality of such a representation, and show by example that in multiple objective radiotherapy planning, the number of Pareto optimal solutions needed to represent Pareto surfaces of up to five dimensions grows at most linearly with the number of objectives. The method described is also applicable to the representation of convex sets. Copyright © 2009 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  20. FE Calculations of J-Integrals in a Constrained Elastomeric Disk with Crack Surface Pressure and Isothermal Load

    National Research Council Canada - National Science Library

    Ching, H. K; Liu, C. T; Yen, S. C

    2004-01-01

    .... For the linear analysis, material compressibility was modeled with Poisson's varying form 0.48 to 0.4999. In addition, with the presence of the crack surface pressure, the J-integral was modified by including an additional line integral...

  1. Detection of alpha particles and Cf-252 fission fragments with solid track detectors and surface barrier detector. Efficiency calculation

    International Nuclear Information System (INIS)

    Khouri, M.T.F.C.; Koskinas, M.F.; Andrade, C. de; Vilela, E.C.; Hinostroza, H.; Kaschiny, J.E.A.; Costa, M.S. da; Rizzo, P.; Santos, W.M.S.

    1990-01-01

    A technique for particle detection by using track solid detector and also types of revealing and result analysis are presented concerned to Cf-252 fission fragments detection. Measurements of alpha particles detection efficiency using Makrofol E and surface barrier detector are performed. (L.C.J.A.)

  2. Calculation of the dependence on the Moon and Mars γ-quantum flux on the relief and distance to the surface

    International Nuclear Information System (INIS)

    Surkov, Yu.A.; Noskaleva, L.P.; Manvelyan, O.S.

    1978-01-01

    The dependence of the gamma quantum flux on height over a planet, area over which the gamma radiation is ''collected'', and surface relief is calculated. The effect of the planet atmosphere on detected gamma radiation is considered. If the specific power of gamma-quantum sources is known, the results obtained allow to determine for any height over a planet the gamma-quantum flux due to the planet rock and its atmosphere radiations, as well as the detector spatial resolution

  3. Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

    Science.gov (United States)

    Mancini, John S; Bowman, Joel M

    2013-03-28

    We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

  4. Monte carlo calculation of the neutron effective dose rate at the outer surface of the biological shield of HTR-10 reactor

    International Nuclear Information System (INIS)

    Remetti, Romolo; Andreoli, Giulio; Keshishian, Silvina

    2012-01-01

    Highlights: ► We deal with HTR-10, that is a helium-cooled graphite-moderated pebble bed reactor. ► We carried out Monte Carlo simulation of the core by MCNP5. ► Extensive use of MCNP5 variance reduction methods has been done. ► We calculated the trend of neutron flux within the biological shield. ► We calculated neutron effective dose at the outer surface of biological shield. - Abstract: Research on experimental reactors, such as HTR-10, provide useful data about potentialities of very high temperature gas-cooled reactors (VHTR). The latter is today rated as one of the six nuclear reactor types involved in the Generation-IV International Forum (GIF) Initiative. In this study, the MCNP5 code has been employed to evaluate the neutron radiation trend vs. the biological shield's thickness and to calculate the neutron effective dose rate at the outer surface. The reactor's geometry has been completely modeled by means of lattices and universes provided by MCNP, even though some approximations were required. Monte Carlo calculations have been performed by means of a simple PC and, as a consequence, in order to obtain acceptable run times, it was made an extensive recourse to variance reduction methods.

  5. [Chemical constituents from Vaccinium bracteatum].

    Science.gov (United States)

    Qu, Jing; Chen, Xia; Niu, Chang-Shan; Yu, Shi-Shan

    2014-02-01

    The chemical constituents of Vaccinium bracteatum were studied by means of macroporous resin, ODS column chromatography and preparative HPLC. Eleven compounds were isolated from this plant. By using ESI-MS and NMR, the structures of the eleven compounds were determined as 10-O-trans-p-coumaroyl-6alpha-hydroxyl-dihydromonotropein (1), 10-O-cis-p-coumaroyl -6alpha-hydroxyl-dihydromonotropein (2), vaccinoside (3), 10-O-cis-p-coumaroyl monotropein (4), isolariciresinol-9-O-beta-D-xyloside (5), tectoridin (6), vicenin-3 (7), quercetin-3-O-alpha-L-rhamnoside (8), quercetin-3-O-alpha-L-arabinopyranoside (9), quercetin-3-O-beta-D-galactopyranoside (10), and quercetin-3-O-beta-D-glucuronide (11), respectively. Compounds 1 and 2 are new, and compounds 4, 6 and 7 are isolated from the genus Vaccinium for the first time.

  6. [Chemical constituents of Rauvolfia verticillata].

    Science.gov (United States)

    Hong, Bo; Li, Wen-Jing; Zhao, Chun-Jie

    2012-06-01

    The study on the Rauvolfia verticillata (Lour.) Baill., which belongs to Apocynaceae, was carried out to look for its chemical constituents and pharmacological activity. The isolation and purification were performed by chromatography on silica gel, Sephadex LH-20 and ODS (octadecyl silane) open column. The structures of obtained compounds were elucidated on the basis of physicochemical properties and spectral analysis. Three indole alkaloids and one acridone alkaloid were isolated from chloroform layer extract and identified as ajmalicine B (1), sandwicine (2), raunescine (3) and 7-hydroxynoracronycine (4) separately. Ajmalicine B (1) is a new compound belonging to indole alkaloid. Compound 4 as an acridone alkaloid was a new type compound isolated from Rauvolfia genus for the first time. We also did some biological activity research on the new type compound (4) to explore other pharmacological activities in addition to antihypertensive activity.

  7. [Chemical constituents of Swertia macrosperma].

    Science.gov (United States)

    Wang, Hongling; Geng, Changan; Zhang, Xuemei; Ma, Yunbao; Jiang, Zhiyong; Chen, Jijun

    2010-12-01

    To study the chemical constituents of Swertia macrosperma. The air-dried whole plants of Swertia macrosperma were extracted with boiling water. The extract was concentrated to a small amount of volume and extracted with petroleum ether, EtOAc and n-BuOH, successively. The compounds were isolated and purified by column chromatography from the EtOAc fraction, and identified based on spectral analyses (MS, 1H-NMR, 13C-NMR). Thirteen compounds were isolated from S. macrosperma, and were characterized as norbellidifolin (1), 1-hydroxy-3,7, 8-trimethoxy-xanthone (2), norswertianolin (3), swertianolin (4), 1,3,7,8-tetrahydroxyxanthone-8-O-beta-D-glucopyranoside (5), swertiamatin (6), decentapicrin (7), coniferl aldehyde (8), sinapaldehyde (9), balanophonin (10), together with beta-sitosterol, daucosterol, and oleanolic acid . Compounds 2, 4-10 were obtained from Swertia macrosperma for the first time.

  8. Study on adsorption of O2 on LaFe1−xMgxO3 (0 1 0) surface by density function theory calculation

    International Nuclear Information System (INIS)

    Liu, Xing; Cheng, Bin; Hu, Jifan; Qin, Hongwei

    2012-01-01

    Highlights: ► Mg-doping can change the electronic properties of LaFeO 3 (0 1 0) surface by decreasing the band gap. ► The position and content of Mg-doping can both affect the ability to adsorb O 2 . ► The strong hybridization between O 2 p and Fe d orbital is the origin of binding mechanism. - Abstract: The adsorption of O 2 on the clean and Mg doped LaFeO 3 (0 1 0) surface has been investigated using the density functional theory (DFT) method. Calculation results show that Mg-doping can change the electronic properties of LaFeO 3 (0 1 0) surface by decreasing the band gap. When Mg ions were not on the first layer of the surface, with increasing Mg content the adsorption of O 2 was enhanced. When Mg ions were on the first layer, the adsorption of O 2 was weakened with the increase of Mg content. The analysis results of the DOS indicated that the Mg ion and adsorbed O 2 had no strong hybridization, and the bonding mechanism was originated from the strong hybridization between the O p and Fe d orbital. Referring to all the calculation results, it was found that except for the increase of stability of oxygen adsorption, the Mg doping could not improve the sensitivity to O 2 .

  9. OCA-II, a code for calculating the behavior of 2-D and 3-D surface flaws in a pressure vessel subjected to temperature and pressure transients

    International Nuclear Information System (INIS)

    Ball, D.G.; Drake, J.B.; Cheverton, R.D.; Iskander, S.K.

    1984-02-01

    The OCA-II computer code, like its predecessor OCA-I, performs the thermal, stress, and linear elastic fracture-mechanics analysis for long flaws on the surface of a cylinder that is subjected to thermal and pressure transients. OCA-II represents a revised and expanded version of OCA-I and includes as new features (1) cladding as a discrete region, (2) a finite-element subroutine for calculating the stresses, and (3) the ability to calculate stress intensity factors for certain three-dimensional flaws, for two-dimensional circumferential flaws on the inner surface, and for both axial and circumferential flaws on the outer surface. OCA-I considered only inner-surface flaws. An option is included in OCA-II that permits a search for critical values of fluence or nil-ductility reference temperature corresponding to a specified failure criterion. These and other features of OCA-II are described in the report, which also includes user instructions for the code

  10. Characterization of the Fermi surface of BEDT-TTF4[Hg2Cl6].PhCl by electronic band structure calculations

    International Nuclear Information System (INIS)

    Veiros, L.F.; Canadell, E.

    1994-01-01

    Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)

  11. Hydrogenation of ethene catalyzed by Ir atom deposited on γ-Al2O3(001) surface: From ab initio calculations

    International Nuclear Information System (INIS)

    Chen, Yongchang; Sun, Zhaolin; Song, Lijuan; Li, Qiang; Xu, Ming

    2012-01-01

    Ethene hydrogenation reaction, catalyzed by an iridium atom adsorbed on γ-Al 2 O 3 (001) surface, is studied via ab initio calculations based on density functional theory (DFT). The catalyzed reaction process and activation energy are compared with the counterparts of a reaction occurs in vacuum condition. It is found that the activation energy barrier is substantially lowered by the adsorbed Ir atom on the γ-Al 2 O 3 (001). The catalyzed reaction is modeled in two steps: (1) Hydrogen molecular dissolution and then bonded with C 2 H 4 molecular. (2) Desorption of the C 2 H 6 molecular from the surface. -- Highlights: ► The ethene hydrogenation reaction is simulated with nudged elastic band methods. ► The catalytic effect of the Ir atom on γ-Al 2 O 3 (001) surface is modeled. ► Details of the catalytic reaction are exhibited.

  12. Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations

    OpenAIRE

    Kuisma, Mikael; Sakko, Arto; Rossi, Tuomas P.; Larsen, Ask H.; Enkovaara, Jussi; Lehtovaara, Lauri; Rantala, Tapio T.

    2015-01-01

    We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around 3.4 eV. We base the observation on time-dependent density-functional theory simulations of the icosahedral silver clusters Ag$_{55}$ (1.06 nm), Ag$_{147}$ (1.60 nm), Ag$_{309}$ (2.14 nm), and Ag$_{561}$ (2.68 nm). The simulation method combines the adiabat...

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  14. Bayesian optimization for constructing potential energy surfaces of polyatomic molecules with the smallest number of ab initio calculations

    Science.gov (United States)

    Vargas-Hernandez, Rodrigo A.; v Krems, Roman

    2017-04-01

    We examine the application of kernel methods of machine learning for constructing potential energy surfaces (PES) of polyatomic molecules. In particular, we illustrate the application of Bayesian optimization with Gaussian processes as an efficient method for sampling the configuration space of polyatomic molecules. Bayesian optimization relies on two key components: a prior over an objective function and a mechanism for sampling the configuration space. We use Gaussian processes to model the objective function and various acquisition functions commonly used in computer science to quantify the accuracy of sampling. The PES is obtained through an iterative process of adding ab initio points at the locations maximizing the acquisition function and re-trainig the Gaussian process with new points added. We sample different PESs with one or many acquisition functions and show how the acquisition functions affect the construction of the PESs.

  15. Investigation of pattern recognition techniques for the indentification of splitting surfaces in Monte Carlo particle transport calculations

    International Nuclear Information System (INIS)

    Macdonald, J.L.

    1975-08-01

    Statistical and deterministic pattern recognition systems are designed to classify the state space of a Monte Carlo transport problem into importance regions. The surfaces separating the regions can be used for particle splitting and Russian roulette in state space in order to reduce the variance of the Monte Carlo tally. Computer experiments are performed to evaluate the performance of the technique using one and two dimensional Monte Carlo problems. Additional experiments are performed to determine the sensitivity of the technique to various pattern recognition and Monte Carlo problem dependent parameters. A system for applying the technique to a general purpose Monte Carlo code is described. An estimate of the computer time required by the technique is made in order to determine its effectiveness as a variance reduction device. It is recommended that the technique be further investigated in a general purpose Monte Carlo code. (auth)

  16. Self-assembled monolayer of ammonium pyrrolidine dithiocarbamate on copper detected using electrochemical methods, surface enhanced Raman scattering and quantum chemistry calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Q.-Q., E-mail: liaoqq1971@yahoo.com.cn [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Yue, Z.-W.; Yang, D. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Wang, Z.-H. [Department of Chemistry, Tongji University, Shanghai 200092 (China); Li, Z.-H. [Department of Chemistry, Fudan University, Shanghai 200433 (China); Ge, H.-H. [Key Lab of Shanghai Colleges and Universities for Electric Power Corrosion Control and Applied Electrochemistry, Shanghai Engineering Research Center of Energy-Saving in Heat Exchange Systems, Shanghai University of Electric Power, Shanghai 200090 (China); Li, Y.-J. [Department of Chemistry, Tongji University, Shanghai 200092 (China)

    2011-07-29

    Ammonium pyrrolidine dithiocarbamate (APDTC) monolayer was self-assembled on fresh copper surface obtained after oxidation-reduction cycle treatment in 0.1 mol L{sup -1} potassium chloride solution at ambient temperature. The APDTC self-assembled monolayer (SAM) on copper surface was investigated by surface enhanced Raman scattering spectroscopy and the results show that APDTC SAM is chemisorbed on copper surface by its sulfur atoms with perpendicular orientation. The optimum immersing period for SAM formation is 4 h at 0.01 mol L{sup -1} concentration of APDTC. The impedance results indicate that APDTC SAM has good corrosion inhibition effects for copper in 0.5 mol L{sup -1} hydrochloric acid solution and its maximum inhibition efficiency could reach 95%. Quantum chemical calculations show that APDTC has relatively small {Delta}E between the highest occupied molecular orbital and the lowest unoccupied molecular orbital and large negative charge in its two sulfur atoms, which facilitate formation of an insulating Cu/APDTC film on copper surface.

  17. First principles calculations on the influence of solute elements and chlorine adsorption on the anodic corrosion behavior of Mg (0001) surface

    Science.gov (United States)

    Luo, Zhe; Zhu, Hong; Ying, Tao; Li, Dejiang; Zeng, Xiaoqin

    2018-06-01

    The influences of solute atoms (Li, Al, Mn, Zn, Fe, Ni, Cu, Y, Zr) and Cl adsorption on the anodic corrosion performance on Mg (0001) surface have been investigated based on first-principles calculations, which might be useful for the design of corrosion-resistant Mg alloys. Work function and local electrode potential shift are chosen as descriptors since they quantify the barrier for charge transfer and anodic stability. We found that at 25% surface doping rate, Y decreased the work function of Mg, while the impact of remaining doping elements on the work function of Mg was trivial due to the small surface dipole moment change. The adsorption of Cl destabilized the Mg atoms at surface by weakening the bonding between surface Mg atoms. We find that a stronger hybridization of d orbits of alloying elements (e.g. Zr) with the orbits of Mg can greatly increase the local electrode potential,which even overbalances the negative effect introduced by Cl adsorbates and hence improves the corrosion resistance of Mg alloys.

  18. Investigation of the range of validity of the pairwise summation method applied to the calculation of the surface roughness correction to the van der Waals force

    Science.gov (United States)

    Gusso, André; Burnham, Nancy A.

    2016-09-01

    It has long been recognized that stochastic surface roughness can considerably change the van der Waals (vdW) force between interacting surfaces and particles. However, few analytical expressions for the vdW force between rough surfaces have been presented in the literature. Because they have been derived using perturbative methods or the proximity force approximation the expressions are valid when the roughness correction is small and for a limited range of roughness parameters and surface separation. In this work, a nonperturbative approach, the effective density method (EDM) is proposed to circumvent some of these limitations. The method simplifies the calculations of the roughness correction based on pairwise summation (PWS), and allows us to derive simple expressions for the vdW force and energy between two semispaces covered with stochastic rough surfaces. Because the range of applicability of PWS and, therefore, of our results, are not known a priori, we compare the predictions based on the EDM with those based on the multilayer effective medium model, whose range of validity can be defined more properly and which is valid when the roughness correction is comparatively large. We conclude that the PWS can be used for roughness characterized by a correlation length of the order of its rms amplitude, when this amplitude is of the order of or smaller than a few nanometers, and only for typically insulating materials such as silicon dioxide, silicon nitride, diamond, and certain glasses, polymers and ceramics. The results are relevant for the correct modeling of systems where the vdW force can play a significant role such as micro and nanodevices, for the calculation of the tip-sample force in atomic force microscopy, and in problems involving adhesion.

  19. A quantum chemical calculation of the potential energy surface in the formation of HOSO 2 from OH + SO 2

    Science.gov (United States)

    Sitha, Sanyasi; Jewell, Linda L.; Piketh, Stuart J.; Fourie, Gerhard

    2011-01-01

    The formation of HOSO 2 from OH and SO 2 has been thoroughly investigated using several different methods (MP2=Full, MP2=FC, B3LYP, HF and composite G∗ methods) and basis sets (6-31G(d,p), 6-31++G(d,p), 6-31++G(2d,2p), 6-31++G(2df,2p) and aug-cc-pVnZ). We have found two different possible transition state structures, one of which is a true transition state since it has a higher energy than the reactants and products (MP2=Full, MP2=FC and HF), while the other is not a true transition state since it has an energy which lies between that of the reactants and products (B3LYP and B3LYP based methods). The transition state structure (from MP2) has a twist angle of the OH fragment relative to the SO bond of the SO 2 fragment of -50.0°, whereas this angle is 26.7° in the product molecule. Examination of the displacement vectors confirms that this is a true transition state structure. The MP2=Full method with a larger basis set (MP2=Full/6-31++G(2df,2p)) predicts the enthalpy of reaction to be -112.8 kJ mol -1 which is close to the experimental value of -113.3 ± 6 kJ mol -1, and predicts a rather high barrier of 20.0 kJ mol -1. When the TS structure obtained by the MP2 method is used as the input for calculating the energetics using the QCISD/6-31++G(2df,2p) method, a barrier of 4.1 kJ mol -1 is obtained (ZPE corrected). The rate constant calculated from this barrier is 1.3 × 10 -13 cm 3 molecule -1 s -1. We conclude that while the MP2 methods correctly predict the TS from a structural point of view, higher level energy corrections are needed for estimation of exact barrier height.

  20. Tuning the work function of VO_2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

    International Nuclear Information System (INIS)

    Chen, Lanli; Wang, Xiaofang; Shi, Siqi; Cui, Yuanyuan; Luo, Hongjie; Gao, Yanfeng

    2016-01-01

    Graphical abstract: - Highlights: • After adsorption, there is a charge transfer from Ag to VO_2(1 0 0) surface, which thus increases the electron concentration in VO_2 thin film. • Ag adsorption on VO_2(1 0 0) surface process is an exothermic chemical process, and the adsorption system is stable. • The work function can be tuned by Ag adsorption on and incorporation into the VO_2(1 0 0) surface, which in turn regulates the phase transition temperature of VO_2. - Abstract: VO_2 is an attractive material for application to thermochromic optoelectronic devices such as smart windows, and Ag/VO_2 double-layered structure can effectively decrease the phase transition temperature (T_c) of VO_2 thin film, which is very important for practical application of VO_2. Previous works has shown that the decrease in phase transition temperature (T_c) seems to be relevant with the work function of VO_2 in Ag/VO_2 double-layered thin film, although the underlying mechanism of tuning its T_c by Ag incorporation and adsorption on the VO_2(1 0 0) surface has been rarely investigated. Our first-principles calculations reveal that the adsorption of Ag atoms on the VO_2(1 0 0) surface rather than incorporation of Ag exhibits a lower work function, which is ascribed to an integrated effect of charge transfer from Ag to VO_2(1 0 0) surface and enhanced surface dipole moment. The results suggest that the decrease in work function of VO_2 with Ag adsorption favors the reduction in T_c. The current findings are helpful to understand the fundamental mechanism for yielding high-efficiency VO_2-based optoelectronic devices.

  1. Tuning the work function of VO{sub 2}(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Lanli; Wang, Xiaofang [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Shi, Siqi, E-mail: sqshi@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Cui, Yuanyuan [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Luo, Hongjie [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China); Materials Genome Institute, Shanghai University, Shanghai 200444 (China); Gao, Yanfeng, E-mail: yfgao@shu.edu.cn [School of Materials Science and Engineering, Shanghai University, Shanghai 200444 (China)

    2016-03-30

    Graphical abstract: - Highlights: • After adsorption, there is a charge transfer from Ag to VO{sub 2}(1 0 0) surface, which thus increases the electron concentration in VO{sub 2} thin film. • Ag adsorption on VO{sub 2}(1 0 0) surface process is an exothermic chemical process, and the adsorption system is stable. • The work function can be tuned by Ag adsorption on and incorporation into the VO{sub 2}(1 0 0) surface, which in turn regulates the phase transition temperature of VO{sub 2}. - Abstract: VO{sub 2} is an attractive material for application to thermochromic optoelectronic devices such as smart windows, and Ag/VO{sub 2} double-layered structure can effectively decrease the phase transition temperature (T{sub c}) of VO{sub 2} thin film, which is very important for practical application of VO{sub 2}. Previous works has shown that the decrease in phase transition temperature (T{sub c}) seems to be relevant with the work function of VO{sub 2} in Ag/VO{sub 2} double-layered thin film, although the underlying mechanism of tuning its T{sub c} by Ag incorporation and adsorption on the VO{sub 2}(1 0 0) surface has been rarely investigated. Our first-principles calculations reveal that the adsorption of Ag atoms on the VO{sub 2}(1 0 0) surface rather than incorporation of Ag exhibits a lower work function, which is ascribed to an integrated effect of charge transfer from Ag to VO{sub 2}(1 0 0) surface and enhanced surface dipole moment. The results suggest that the decrease in work function of VO{sub 2} with Ag adsorption favors the reduction in T{sub c}. The current findings are helpful to understand the fundamental mechanism for yielding high-efficiency VO{sub 2}-based optoelectronic devices.

  2. [Chemical constituents of Swertia angustifolia].

    Science.gov (United States)

    He, Kang; Cao, Tuan-wu; Wang, Hong-ling; Geng, Chang-an; Zhang, Xue-mei; Chen, Ji-jun

    2015-09-01

    This present work is to study the chemical constituents of Swertia angustifolia. The whole plants of air-dried Swertia angustifolia was extracted with 90% EtOH. The water extract was suspended in H2O and extracted with petroleum ether, EtOAc and nBuOH, successively. The compounds were isolated and purified by column chromatography from the EtOAc fraction, and identified based on spectral analyses (MS, 1H-NMR, 13C-NMR). Fourteen compounds were isolated and characterized as 1, 8-dihydroxy-3, 7-dimethoxyxanthone (1), 1, 8-dihydroxy-3, 5, 7-trimethoxyxanthone (2), 7-hydroxy-3, 8-dimethoxyxanthone-1-O-β-D-glucopyranoside (3), 8-0-[β-D-xylopyranosyl-(1-6) -β-D-glucopyranosyl] -1, 7-dihydroxy-3-methoxyxanthone (4), (+) -syringaresinol (5), ferulic acid (6), trans-coniferyl aldehyde (7), sinapaldehyde (8), trans-coniferyl alcohol (9), 3, 4-dihydroxybenzoic acid (10), 2-hydroxybenzoic acid (11), isophthalic acid (12), 2-furoic acid (13), and 2-methyl-4(3H)-quinazolinone(14). Compounds 2-14 were obtained from this plant for the first time.

  3. [Chemical constituents of Halenia elliptica].

    Science.gov (United States)

    Wang, Hongling; Chen, Hao; Geng, Chang'an; Zhang, Xuemei; Ma, Yunbao; Jiang, Zhiyong; Chen, Jijun

    2011-06-01

    To study the chemical constituents of Halenia elliptica. The air-dried whole plants of Halenia elliptica were extracted with 90% EtOH. The EtOH extract was condensed to a small amount of volume and extracted with petroleum ether, EtOAc and n-BuOH, successively. The compounds were isolated and purified by column chromatography from the EtOAc fraction, and identified based on spectral analyses (MS, 1H-NMR, 13C-NMR). 12 compounds were isolated from H. elliptica, and characterized as 8-hydroxy-2-methylchromone (1), 5-methoxy-2-methylchromone (2), 7-epi-vogeloside (3), coniferl aldehyde (4), sinapaldehyde (5), norbellidifolin (6), 1-hydroxyl-2,3,4,6-tetramethoxyxanthone (7), 1-hydroxyl-2,3,4,7-tetramethoxyxanthone (8), 1-hydroxyl-2,3,5-trimethoxyxanthone (9), together with azelaic acid, beta-sitosterol, and oleanolic acid. Compounds 1, 2 were new natural compounds and compounds 3-6, 10 were obtained from H. elliptica for the first time and compound 6 showed inhibitory activities against HBsAg and HBeAg secretion with IC50 value of 0.77 and < 0.62 mmol x L(-1), respectively.

  4. SU-E-T-196: Comparative Analysis of Surface Dose Measurements Using MOSFET Detector and Dose Predicted by Eclipse - AAA with Varying Dose Calculation Grid Size

    Energy Technology Data Exchange (ETDEWEB)

    Badkul, R; Nejaiman, S; Pokhrel, D; Jiang, H; Kumar, P [University of Kansas Medical Center, Kansas City, KS (United States)

    2015-06-15

    Purpose: Skin dose can be the limiting factor and fairly common reason to interrupt the treatment, especially for treating head-and-neck with Intensity-modulated-radiation-therapy(IMRT) or Volumetrically-modulated - arc-therapy (VMAT) and breast with tangentially-directed-beams. Aim of this study was to investigate accuracy of near-surface dose predicted by Eclipse treatment-planning-system (TPS) using Anisotropic-Analytic Algorithm (AAA)with varying calculation grid-size and comparing with metal-oxide-semiconductor-field-effect-transistors(MOSFETs)measurements for a range of clinical-conditions (open-field,dynamic-wedge, physical-wedge, IMRT,VMAT). Methods: QUASAR™-Body-Phantom was used in this study with oval curved-surfaces to mimic breast, chest wall and head-and-neck sites.A CT-scan was obtained with five radio-opaque markers(ROM) placed on the surface of phantom to mimic the range of incident angles for measurements and dose prediction using 2mm slice thickness.At each ROM, small structure(1mmx2mm) were contoured to obtain mean-doses from TPS.Calculations were performed for open-field,dynamic-wedge,physical-wedge,IMRT and VMAT using Varian-21EX,6&15MV photons using twogrid-sizes:2.5mm and 1mm.Calibration checks were performed to ensure that MOSFETs response were within ±5%.Surface-doses were measured at five locations and compared with TPS calculations. Results: For 6MV: 2.5mm grid-size,mean calculated doses(MCD)were higher by 10%(±7.6),10%(±7.6),20%(±8.5),40%(±7.5),30%(±6.9) and for 1mm grid-size MCD were higher by 0%(±5.7),0%(±4.2),0%(±5.5),1.2%(±5.0),1.1% (±7.8) for open-field,dynamic-wedge,physical-wedge,IMRT,VMAT respectively.For 15MV: 2.5mm grid-size,MCD were higher by 30%(±14.6),30%(±14.6),30%(±14.0),40%(±11.0),30%(±3.5)and for 1mm grid-size MCD were higher by 10% (±10.6), 10%(±9.8),10%(±8.0),30%(±7.8),10%(±3.8) for open-field, dynamic-wedge, physical-wedge, IMRT, VMAT respectively.For 6MV, 86% and 56% of all measured values

  5. Modeling of pollutant formation in fully premixing surface burners using a verified practice-oriented experimental reaction-kinetic calculation method. Final report

    International Nuclear Information System (INIS)

    Ruy, C.; Kremer, H.

    1996-01-01

    The intent of the present study was to simulate quantitatively pollutant formation in premixing surface burners and to describe qualitatively the share of the premixing flame in pollut emissions from atmospheric burners. For this purpose reaction-kinetic programmes for one-dimensional premixing flames were extended by a terms describing heat discharge through gas radiation. Furthermore, the calculation range for the flame was extended far into the secondary reaction zone. Temperature, CO, and NO x profiles were measured in the secondary reaction zone of premixing burners at standard pressure. The air-fuel ratio was calculated within the practically relevant range between 0.5 and 1.5, as was load behaviour. (DG) [de

  6. Orintsol. Surfaces with assorted inclination: software to calculate the solar radiation; Orientsol. Superficies con distinta inclinacion Software para el calculo de la radiacion solar

    Energy Technology Data Exchange (ETDEWEB)

    Rus, C.; Almonacid, F.; Hontoria, L.; Perez, P. J.; Munoz, F. J.

    2009-07-01

    The Universidad de Jaen, conscious of the importance of using energy sources respectful with the environment, offers in its Technical Industry Engineer degree, in the specialties of: Mechanics, Electricity and Industrial electronics the optional subjects Solar electricity and Photovoltaic Facilities. With these matters is intended that the students acquire the capability of design, calculate, analyze their different applications. A fundamental aspect in solar facilities is how to know the incident radiation in the plant which we want to analyze or the size. Orintsol software tool, with a didactic aim, facilitates so teaching as learning about solar radiation received on inclined surfaces. (Author) 8 refs.

  7. Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

    Science.gov (United States)

    Yu, Hua-Gen; Han, Huixian; Guo, Hua

    2016-04-14

    Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).

  8. Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

    International Nuclear Information System (INIS)

    Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

    2004-01-01

    We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

  9. The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101 Surface from First Principles Calculations

    Directory of Open Access Journals (Sweden)

    Niu Mang

    2017-01-01

    Full Text Available Using density functional theory (DFT, we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs comprised of I-doped anatase TiO2(101 surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101 surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE of DSSCs.

  10. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  11. Preliminary Investigation on the Phytochemical Constituents of ...

    African Journals Online (AJOL)

    Demand for honey consumption nowadays is continuously increasing worldwide due to its multiple importance from food to medicine. The medicinal value of honey lies in the bioactive phytochemical constituents that produce health benefits to man. Investigation of the phytochemical constituents of the two honey samples ...

  12. CHEMICAL INVESTIGATION OF THE VOLATILE CONSTITUENTS ...

    African Journals Online (AJOL)

    CHEMICAL INVESTIGATION OF THE VOLATILE CONSTITUENTS OF CLEOME VISCOSA FROM NIGERIA. Gabriel Olatunji, Peter Weyerstahl, Stephen Oguntoye. Abstract. The major volatile constituents of the oils from the integral parts of Cleome viscosa L. from Nigeria have been identified by GC, GC/MS and 1H NMR.

  13. Volatilization behavior of transactinides from metal surfaces and melts (thermochemical calculation); Verfluechtigungsverhalten der Transaktinoide von Metalloberflaechen und aus Schmelzen (Thermochemische Kalkulation)

    Energy Technology Data Exchange (ETDEWEB)

    Eichler, B

    2003-01-01

    Volatilization properties of elements with the atomic numbers Z=104 to 116 are determined on the basis of empirical relations. These empirical correlations are deduced from the analysis of thermochemical data of metallic elements in the periodic table and their relations to the material constant: Structure specific connections are shown to exist between the electron densities at the 'Wigner-Seitz' cell borders of metals and the specific surface energies of solid metals with hexagonal, cubic face-centred, cubic body-centred and rhombohedral lattices. Analogously, structure specific relations can be found between the standard enthalpies of the gaseous monoatomic metals and their surface energies. Linear correlations with exceptionally high correlation coefficients are observed between the standard sublimation enthalpies of isotypic metals in the dimeric state and the surface energies. Volatilization properties are deduced for the transactinides on the basis of these established relations, applying a predicted structure and further empirical correlations. These volatilization properties are in detail: the standard enthalpies of the gaseous monomers; the standard sublimation enthalpies of the dimers; the standard dissociation enthalpies of the dimers; the standard enthalpies of adsorption on metal surfaces; the volatilization enthalpies from molten metals, and the standard formation enthalpies of hetero binuclear intermetallic molecules. Thermochemical constants required for the calculation of the intermetallic interactions are determined using the Miedema model. The closed systematic approach facilitate: the assessment of the calculated data considering the agreement with known rules of metal chemistry, trends in the 7{sup t}h row and along the groups of the periodic table, the coherence of the data, and the action of closed shell effects in the electron configurations. From the obtained data conclusions are possible regarding the design of volatilization

  14. Accurate evaluation of subband structure in a carrier accumulation layer at an n-type InAs surface: LDF calculation combined with high-resolution photoelectron spectroscopy

    Directory of Open Access Journals (Sweden)

    Takeshi Inaoka

    2012-12-01

    Full Text Available Adsorption on an n-type InAs surface often induces a gradual formation of a carrier-accumulation layer at the surface. By means of high-resolution photoelectron spectroscopy (PES, Betti et al. made a systematic observation of subbands in the accumulation layer in the formation process. Incorporating a highly nonparabolic (NP dispersion of the conduction band into the local-density-functional (LDF formalism, we examine the subband structure in the accumulation-layer formation process. Combining the LDF calculation with the PES experiment, we make an accurate evaluation of the accumulated-carrier density, the subband-edge energies, and the subband energy dispersion at each formation stage. Our theoretical calculation can reproduce the three observed subbands quantitatively. The subband dispersion, which deviates downward from that of the projected bulk conduction band with an increase in wave number, becomes significantly weaker in the formation process. Accurate evaluation of the NP subband dispersion at each formation stage is indispensable in making a quantitative analysis of collective electronic excitations and transport properties in the subbands.

  15. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  16. Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

    Science.gov (United States)

    Smith, J. A.; Froyd, K. D.; Toon, O. B.

    2012-12-01

    We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

  17. An efficient approach to characterizing and calculating carrier loss due to heating and barrier height variation in vertical-cavity surface-emitting lasers

    International Nuclear Information System (INIS)

    Jian, Wu; Summers, H. D.

    2010-01-01

    It is important to determine quantitatively the internal carrier loss arising from heating and barrier height variation in a vertical-cavity surface-emitting quantum well laser (VCSEL). However, it is generally difficult to realize this goal using purely theoretical formulas due to difficulty in deriving the parameters relating to the quantum well structure. In this paper, we describe an efficient approach to characterizing and calculating the carrier loss due to the heating and the barrier height change in the VCSEL. In the method, the thermal carrier loss mechanism is combined with gain measurement and calculation. The carrier loss is re-characterized in a calculable form by constructing the threshold current and gain detuning-related loss current using the measured gain data and then substituting them for the quantum well-related parameters in the formula. The result can be expressed as a product of an exponential weight factor linked to the barrier height change and the difference between the threshold current and gain detuning-related loss current. The gain variation at cavity frequency due to thermal carrier loss and gain detuning processes is measured by using an AlInGaAs–AlGaAs VCSEL structure. This work provides a useful approach to analysing threshold and loss properties of the VCSEL, particularly, gain offset design for high temperature operation of VCSELs. (classical areas of phenomenology)

  18. Calculation of multidimensional potential energy surfaces for even-even transuranium nuclei: systematic investigation of the triaxiality effect on the fission barrier

    Science.gov (United States)

    Chai, Qing-Zhen; Zhao, Wei-Juan; Liu, Min-Liang; Wang, Hua-Lei

    2018-05-01

    Static fission barriers for 95 even-even transuranium nuclei with charge number Z = 94–118 have been systematically investigated by means of pairing self-consistent Woods-Saxon-Strutinsky calculations using the potential energy surface approach in multidimensional (β 2, γ, β 4) deformation space. Taking the heavier 252Cf nucleus (with the available fission barrier from experiment) as an example, the formation of the fission barrier and the influence of macroscopic, shell and pairing correction energies on it are analyzed. The results of the present calculated β 2 values and barrier heights are compared with previous calculations and available experiments. The role of triaxiality in the region of the first saddle is discussed. It is found that the second fission barrier is also considerably affected by the triaxial deformation degree of freedom in some nuclei (e.g., the Z=112–118 isotopes). Based on the potential energy curves, general trends of the evolution of the fission barrier heights and widths as a function of the nucleon numbers are investigated. In addition, the effects of Woods-Saxon potential parameter modifications (e.g., the strength of the spin-orbit coupling and the nuclear surface diffuseness) on the fission barrier are briefly discussed. Supported by National Natural Science Foundation of China (11675148, 11505157), the Project of Youth Backbone Teachers of Colleges and Universities of Henan Province (2017GGJS008), the Foundation and Advanced Technology Research Program of Henan Province (162300410222), the Outstanding Young Talent Research Fund of Zhengzhou University (1521317002) and the Physics Research and Development Program of Zhengzhou University (32410017)

  19. Using a Combination of FEM and Perturbation Method in Frequency Split Calculation of a Nearly Axisymmetric Shell with Middle Surface Shape Defect

    Directory of Open Access Journals (Sweden)

    D. S. Vakhlyarskiy

    2016-01-01

    Full Text Available This paper proposes a method to calculate the splitting of natural frequency of the shell of hemispherical resonator gyro. (HRG. The paper considers splitting that arises from the small defect of the middle surface, which makes the resonator different from the rotary shell. The presented method is a combination of the perturbation method and the finite element method. The method allows us to find the frequency splitting caused by defects in shape, arbitrary distributed in the circumferential direction. This is achieved by calculating the perturbations of multiple natural frequencies of the second and higher orders. The proposed method allows us to calculate the splitting of multiple frequencies for the shell with the meridian of arbitrary shape.A developed finite element is an annular element of the shell and has two nodes. Projections of movements are used on the axis of the global cylindrical system of coordinates, as the unknown. To approximate the movements are used polynomials of the second degree. Within the finite element the geometric characteristics are arranged in a series according to the small parameter of perturbations of the middle surface geometry.Movements on the final element are arranged in series according to the small parameter, and in a series according to circumferential angle. With computer used to implement the method, three-dimensional arrays are used to store the perturbed quantities. This allows the use of regular expressions for the mass and stiffness matrices, when building the finite element, instead of analytic dependencies for each perturbation of these matrices of the required order with desirable mathematical operations redefined in accordance with the perturbation method.As a test task, is calculated frequency splitting of non-circular cylindrical resonator with Navier boundary conditions. The discrepancy between the results and semi-analytic solution to this problem is less than 1%. For a cylindrical shell is

  20. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

    Science.gov (United States)

    Schmitt, Ilka; Fink, Karin; Staemmler, Volker

    2009-12-21

    The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.

  1. FOCUS AND CONSTITUENT QUESTION FORMATION IN DAGBANI

    African Journals Online (AJOL)

    Issah

    Key words: SpecFoc, focus marker, clause initial, constituent interrogatives, information ... 1Throughout this work, I use the phrase interrogative words in a general way to refer to the ...... Wh-Questions and extraction asymmetries in Malagasy.

  2. Evolution of Si-2N2Nb island configuration on NbN (0 0 1) surface: A first-principles calculation

    International Nuclear Information System (INIS)

    Ren, Yuan; Xia, Qing; Zhang, Chao; Liu, Xuejie; Li, Zhi; Zhang, Fucheng

    2015-01-01

    Graphical abstract: - Highlights: • We investigate the separation and gathering of Nb, Si and N atom around come to NbN grain. • The adsorption and diffusion of single atom around 2N2Nb island were calculated by DFT. • The adsorption behavior of Si-2N2Nb island on NbN (0 0 1) surface were investigated. • The evolution of Si-2N2Nb island on NbN (0 0 1) were calculated by nudged elastic band. - Abstract: The separation and aggregation of Nb, Si, and N atoms around the NbN grain during the deposition of the Nb–Si–N nanocomposite film were discussed. The evolution behavior of the 2N2Nb island and the adsorption and diffusion energy of Nb, Si, and N atoms around the island on the NbN (0 0 1) surface were investigated using the first-principles method based on density functional theory. Results indicated that the most stable configuration of the Nb–Si–N island was the combination of Nb and N atoms to form the island and the possible aggregation of the Si atom to diagonal Nb atom outside the island. Substitution solid solution was eventually formed, in which the Nb atom of the 2N2Nb island was replaced by the Si atom during deposition. However, the Si atom was easily replaced by the Nb atom at the site with abundant Nb atoms. The diffusion energy of the evolution from Nb-2N1Nb1Si to Si-2N2Nb was 1.58 eV, and the total energy of the configuration decreased. Moreover, the interface of Si and NbN grains tended to separate. The highest energy adsorption sites for Nb, Si, N atoms adsorbed on the NbN (0 0 1) surface around the 2N2Nb island were P3, P1, and P2, respectively. The adsorption energies of Nb, Si, and N atoms on the NbN (0 0 1) surface around the 2N2Nb island were 7.3067, 5.3521, and 6.7113 eV, respectively, and their diffusion energies around the 2N2Nb island were 2.62, 1.35, and 5.094 eV, respectively. The low adsorption and diffusion energies of active Si atoms promoted the distribution of Nb and N atoms during deposition. Furthermore, the Nb

  3. Oxygen adsorption and incorporation at irradiated GaN(0001) and GaN(0001¯) surfaces: First-principles density-functional calculations

    Science.gov (United States)

    Sun, Qiang; Selloni, Annabella; Myers, T. H.; Doolittle, W. Alan

    2006-11-01

    Density functional theory calculations of oxygen adsorption and incorporation at the polar GaN(0001) and GaN(0001¯) surfaces have been carried out to explain the experimentally observed reduced oxygen concentration in GaN samples grown by molecular beam epitaxy in the presence of high energy (˜10keV) electron beam irradiation [Myers , J. Vac. Sci. Technol. B 18, 2295 (2000)]. Using a model in which the effect of the irradiation is to excite electrons from the valence to the conduction band, we find that both the energy cost of incorporating oxygen impurities in deeper layers and the oxygen adatom diffusion barriers are significantly reduced in the presence of the excitation. The latter effect leads to a higher probability for two O adatoms to recombine and desorb, and thus to a reduced oxygen concentration in the irradiated samples, consistent with experimental observations.

  4. Improved numerical calculation of the generation of a neutral beam by charge transfer between chlorine ions/neutrals and a graphite surface

    International Nuclear Information System (INIS)

    Kubota, Tomohiro; Samukawa, Seiji; Watanabe, Naoki; Ohtsuka, Shingo; Iwasaki, Takuya; Ono, Kohei; Iriye, Yasuroh

    2014-01-01

    The charge transfer process between chlorine particles (ions or neutrals) and a graphite surface on collision was investigated by using a highly stable numerical simulator based on time-dependent density functional theory to understand the generation mechanism of a high-efficiency neutral beam developed by Samukawa et al (2001 Japan. J. Appl. Phys. 40 L779). A straightforward calculation was achieved by adopting a large enough unit cell. The dependence of the neutralization efficiency on the incident energy of the particle was investigated, and the trend of the experimental result was reproduced. It was also found that doping the electrons and holes into graphite could change the charge transfer process and neutralization probability. This result suggests that it is possible to develop a neutral beam source that has high neutralization efficiency for both positive and negative ions. (paper)

  5. Analytical and numerical calculation of magnetic field distribution in the slotted air-gap of tangential surface permanent-magnet motors

    Directory of Open Access Journals (Sweden)

    Boughrara Kamel

    2009-01-01

    Full Text Available This paper deals with the analytical and numerical analysis of the flux density distribution in the slotted air gap of permanent magnet motors with surface mounted tangentially magnetized permanent magnets. Two methods for magnetostatic field calculations are developed. The first one is an analytical method in which the effect of stator slots is taken into account by modulating the magnetic field distribution by the complex relative air gap permeance. The second one is a numerical method using 2-D finite element analysis with consideration of Dirichlet and anti-periodicity (periodicity boundary conditions and Lagrange Multipliers for simulation of movement. The results obtained by the analytical method are compared to the results of finite-element analysis.

  6. Rode's iterative calculation of surface optical phonon scattering limited electron mobility in N-polar GaN devices

    International Nuclear Information System (INIS)

    Ghosh, Krishnendu; Singisetti, Uttam

    2015-01-01

    N-polar GaN channel mobility is important for high frequency device applications. Here, we report theoretical calculations on the surface optical (SO) phonon scattering rate of two-dimensional electron gas (2DEG) in N-polar GaN quantum well channels with high-k dielectrics. Rode's iterative calculation is used to predict the scattering rate and mobility. Coupling of the GaN plasmon modes with the SO modes is taken into account and dynamic screening is employed under linear polarization response. The effect of SO phonons on 2DEG mobility was found to be small at >5 nm channel thickness. However, the SO mobility in 3 nm N-polar GaN channels with HfO 2 and ZrO 2 high-k dielectrics is low and limits the total mobility. The SO scattering for SiN dielectric on GaN was found to be negligible due to its high SO phonon energy. Using Al 2 O 3 , the SO phonon scattering does not affect mobility significantly only except the case when the channel is too thin with a low 2DEG density

  7. Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1 0 0) surface and evolution of atomic configurations

    Science.gov (United States)

    Zhang, Wei; Gan, Jie; Li, Qian; Gao, Kun; Sun, Jian; Xu, Ning; Ying, Zhifeng; Wu, Jiada

    2011-06-01

    The self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.

  8. Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1 0 0) surface and evolution of atomic configurations

    International Nuclear Information System (INIS)

    Zhang Wei; Gan Jie; Li Qian; Gao Kun; Sun Jian; Xu Ning; Ying Zhifeng; Wu Jiada

    2011-01-01

    The self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.

  9. Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces.

    Science.gov (United States)

    Zhou, Yong; Zhang, Dong H

    2014-11-21

    Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH4 reaction and the H2+CH3 reaction are calculated. Simulations of the H+CH4 reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable high accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH4 rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H2+CH3 reaction are found to be in good consistency with experimental observations.

  10. Proposal for the Award of Three Contracts without competitive tendering or Design Calculations and Drawings for the Reinforced Concrete Work in LEP Surface Buildings and Supervision of their Implementation

    CERN Document Server

    1987-01-01

    Proposal for the Award of Three Contracts without competitive tendering or Design Calculations and Drawings for the Reinforced Concrete Work in LEP Surface Buildings and Supervision of their Implementation

  11. Optimal sizing method for constituent elements of stand-alone photovoltaic power systems

    Energy Technology Data Exchange (ETDEWEB)

    Otsuka, Hirotada; Oi, Yoichi [Hokuriku Electric Power Co., Inc. Toyama (Japan)

    1988-12-25

    The purpose of the report was to calculate the optimal volume of constituent elements of stand-alone photovoltaic power systems, based on the distribution of global radiation on an inclined surface (herein-after called flux of solar radiation), which had been previously measured, and the size of load to be supplied. The least power generation cost was calculated, supposing that setting load was 176kWh/month and the loss of load probability (LOLP) was 1%, by using actual amount of solar radiation in May 1985. The cost was divided into two components: one was proportionate to the size of solar cell, and the other was in proportion to the battery volume. And then, the cost of twenty-year operation(TLC) was calculated. The size of array and the battery volume, which minimize the cost, can be determined when TLC is differentiate. Since auxiliary power source is not attached to this system, it is necessary to restrict the load in order to meet the electric power shortage. In case of the cost at construction in 1984, a standard model indicating the least power generation cost is a photovoltaic system with the array size of A=49.0m{sup 2} and the battery volume of Q=568(Ah). 4 refs., 9 figs., 10 tabs.

  12. Unveiling the chemical and morphological features of Sb:SnO2 nanocrystals by the combined use of HRTEM and Ab Initio surface energy calculations

    International Nuclear Information System (INIS)

    Stroppa, Daniel G.; Montoro, Luciano A.; Ramirez, Antonio J.; Beltran, Armando; Andres, Juan; Conti, Tiago G.; Silva, Rafael O. da; Longo, Elson; Leite, Edson R.

    2009-01-01

    Modeling of nanocrystals supported by advanced morphological and chemical characterization is a unique tool for the development of reliable nanostructured devices, which depends on the ability to synthesize and characterize material on the atomic scale. Among the most significant challenges in nanostructural characterization is the evaluation of crystal growth mechanisms and their dependence on the shape of nanoparticles and the distribution of doping elements. This work presents a new strategy to characterize nanocrystals, applied here to antimony-doped tin oxide (Sb-SnO 2 ) (ATO) by the combined use of experimental and simulated high-resolution transmission electron microscopy (HRTEM) images and surface energy ab initio calculations. The results show that the Wulff construction can not only describe the shape of nanocrystals as a function of surface energy distribution but also retrieve quantitative information on dopant distribution by the dimensional analysis of nanoparticle shapes. In addition, a novel three-dimensional evaluation of an oriented attachment growth mechanism is provided in the proposed methodology. This procedure is a useful approach for faceted nanocrystal shape modeling and indirect quantitative evaluation of dopant spatial distribution, which are difficult to evaluate by other techniques. (author)

  13. Transverse energy distribution and hard constituent scattering in hadronic collisions

    Directory of Open Access Journals (Sweden)

    Torsten Åkesson

    1983-01-01

    Full Text Available We estimate the contributions to the total transverse energy spectrum from hard constituent scattering and the soft hadronic spectrum in hadron collisions. The transverse energy at which jet production starts to dominate is found to be essentially independent of the cms-energy (for large enough s and roughly a linear function of rapidity and azimuthal angle interval included. Calculations are presented for pp collisions at s= 25and60GeV, andp¯p interactions at s= 540GeV.

  14. Electromagnetic splitting for mesons and baryons using dressed constituent quarks

    International Nuclear Information System (INIS)

    Silvestre-Brac, Bernard; Brau, Fabian; Semay, Claude

    2003-01-01

    Electromagnetic splittings for mesons and baryons are calculated in a formalism where the constituent quarks are considered as dressed quasiparticles. The electromagnetic interaction, which contains coulomb, contact and hyperfine terms, is folded with the quark electrical density. Two different types of strong potentials are considered. Numerical treatment is done very carefully and several approximations are discussed in detail. Our model contains only one free parameter and the agreement with experimental data is reasonable although it seems very difficult to obtain a perfect description in any case

  15. Combining of radionuclides with constituent materials of marine algae

    International Nuclear Information System (INIS)

    Nakamura, Ryoichi; Nakahara, Motokazu; Ishii, Toshiaki; Ueda, Taishi; Shimizu, Chiaki.

    1979-01-01

    The relations between the accumulation-elimination of radionuclides and the constituent materials of marine algae were studied to determine more precisely the mechanism of the radioactive contamination of marine organisms. This will increase the information about the behavior of radionuclides in marine organisms in relation to the environmental conditions (temperature, physico-chemical state of radioisotope, and so on) and the biological conditions (feeding habits, species, and so on). Eisenia contaminated by 137 Cs and 106 Ru- 106 Rh was fractionated by solvent extraction into 6 fractions. The largest portion of 137 Cs was in the boiling water fraction; 106 Ru- 106 Rh was most extracted by 24% KOH solution. Elution patterns by Sephadex G-100 gel-filtration of samples differed largely from each other, both among the 3 kinds of radionuclides and between the 2 species of the algae. Therefore, the accumulation of the radionuclides by the marine algae was proved to be not only due to a physical absorption to the surface of the algae but also to the biological combining of the radionuclides with the constituents of the algae. Furthermore, it was found that radionuclides which combine with a few constituents of alga are not eliminated equally. This is considered to be useful for the physiological analysis of elimination curves. (author)

  16. Analysis of gamma irradiated pepper constituents, 1

    International Nuclear Information System (INIS)

    Takagi, Kazuko; Okuyama, Tsuneo

    1988-01-01

    A reversed phase high performance liquid chromatographic (HPLC) method was developed for the analysis of many constituents of pepper at the same time. And a extraction method of ultraviolet absorbing constituents from pepper was developed for the HPLC analysis. The Ultraviolet absorbing constituents were extracted by precooled Automatic Air-Hammer from frozen pepper with 20% acetonitrile in water. The process of extraction was achieved under cooling by liquid nitrogen from start to end. The extracted constituents were separated on a reversed phase C 8 (LiChrospher 300 RP - 8 10 μm 0.4 I.D. x 0.4 cm and LiChrosorb RP - 8 SelectB 0.4 I. D. x 25 cm) column with a concave gradient from 0.1% trifluoro acetic acid (TFA) in water to 75% acetonitrile and 0.1% TFA in water for 60 minutes. The eluted constituents were detected 210 nm and 280 nm. The present method permits the detection of about 50 peaks by 280 nm. (author)

  17. The analysis of fuel constituent redistribution for ternary metallic fuel slug

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Byoung Oon; Lee, Dong Uk; Kim, Young Kyun; Chang, Jin Wook; Lee, Ki Bok; Kim, Young Il

    2004-02-01

    U-TRU-Zr metallic alloy is being considered as the fuel slug for the proliferation resistance core of KALIMER. The radial fuel constituent migration is a general phenomenon in the metallic alloys. This phenomenon may affect the in-reactor performance of metallic fuel rods, influencing such factors as melting temperature, thermal conductivity, power generation rate, phase boundaries and eutectic melting of the fuel slug. Thus, constituent redistribution modeling is essential when developing a metallic fuel performance code. The constituent migration model adopted in this report was based on the Ishida's model and Hofman's theory. A subroutine program has been made and installed into the MACSIS code to simulate constituent redistribution. The radial profile of Zr redistribution was calculated for the ternary metallic fuel, and compared with the measured data.

  18. Experimental study of angular neutron flux spectra on a slab surface to assess nuclear data and calculational methods for a fusion reactor design

    International Nuclear Information System (INIS)

    Oyama, Yukio

    1988-06-01

    This paper presents an experimental approach to interpret the results of integral experiments for fusion neutronics research. The measurement is described of the angular neutron flux on a restricted area of slab assemblies with D-T neutron bombardment by using the time-of-flight (TOF) method with an NE213 neutron detector over an energy range from 0.05 to 15 MeV. A two bias scheme was developed to obtain an accurate detection efficiency over a wide energy range. The detector-collimator response function was introduced to define the restricted surface area and to determine the effective measured area. A series of measurements of the angular neutron flux on slabs of fusion blanket materials, i.e., Be, C, and Li 2 O, as functions of neutron leaking angle and slab thickness have been performed to examine neutron transport characteristics in bulk materials. The calculational analyses of the experimental results have been also carried out by using Monte Carlo neutron transport codes, i.e., MORSE-DD and MCNP. The existing nuclear data files, i.e., JENDL-3PR1, -3PR2, ENDF/B-IV and -V were tested by comparing with the experimental results. From the comparisons, the data on C and 7 Li in the present files are fairly sufficient. Those on beryllium, however, is insufficient for the estimation of high threshold reactions such as tritium production in a fusion reactor blanket design. It is also found that the total and elastic cross sections are more important for accurate predictions of neutronic parameters at deep position. The comparisons between the measured and calculated results provide information to understand the results of the previous integral experiments for confirmation of accuracy of fusion reactor designs. (author)

  19. Deformed baryons: constituent quark model vs. bag model

    International Nuclear Information System (INIS)

    Iwamura, Y.; Nogami, Y.

    1985-01-01

    Recently Bhaduri et al. developed a nonrelativistic constituent quark model for deformed baryons. In that model the quarks move in a deformable mean field, and the deformation parameters are determined by minimizing the quark energy subject to the constraint of volume conservation. This constraint is an ad hoc assumption. It is shown that, starting with a bag model, a model similar to that of Bhaduri et al. can be constructed. The deformation parameters are determined by the pressure balance on the bag surface. There is, however, a distinct difference between the two models with respect to the state dependence of the ''volume''. Implications of this difference are discussed

  20. Analysis of constituents of earth formations

    International Nuclear Information System (INIS)

    Hertzog, R.C.; Grau, J.A.

    1981-01-01

    The composition of an earth formation is investigated by repetitively irradiating the formation with bursts of neutrons from a source and measuring an energy spectrum of the scattering gamma rays resulting from such irradiation e.g. by photomultiplier or solid state detector. The measured spectrum is thereafter analyzed by comparing it with a composite spectrum, made up of standard spectra, measured in a controlled environment, of constituents postulated to comprise the formation. As a result of such analysis, the proportions of the postulated constituents in the formation are determined. Since the measured spectrum is subject to degradation due to changes in the resolution of the detector, a filtering arrangement effects modification of the standard spectra in a manner which compensates for the changes in the detector and thereby provides for a more accurate determination of the constituents of the formation. Temperature is measured by sensor to compensate for temperature dependence of detector resolution. (author)

  1. Constituent gluon interpretation of glueballs and gluelumps

    International Nuclear Information System (INIS)

    Boulanger, N.; Buisseret, F.; Mathieu, V.; Semay, C.

    2008-01-01

    Arguments are given that support the interpretation of the lattice QCD glueball and gluelump spectra in terms of bound states of massless constituent gluons with helicity 1. In this scheme, we show that the mass hierarchy of the currently known gluelumps and glueballs is mainly due to the number of constituent gluons and can be understood within a simple flux tube model. It is also argued that the lattice QCD 0 +- glueball should be seen as a four-gluon bound state. We finally predict the mass of the 0 - state, not yet computed in lattice QCD. (orig.)

  2. Standard Test Methods for Constituent Content of Composite Materials

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2009-01-01

    1.1 These test methods determine the constituent content of composite materials by one of two approaches. Method I physically removes the matrix by digestion or ignition by one of seven procedures, leaving the reinforcement essentially unaffected and thus allowing calculation of reinforcement or matrix content (by weight or volume) as well as percent void volume. Method II, applicable only to laminate materials of known fiber areal weight, calculates reinforcement or matrix content (by weight or volume), and the cured ply thickness, based on the measured thickness of the laminate. Method II is not applicable to the measurement of void volume. 1.1.1 These test methods are primarily intended for two-part composite material systems. However, special provisions can be made to extend these test methods to filled material systems with more than two constituents, though not all test results can be determined in every case. 1.1.2 The procedures contained within have been designed to be particularly effective for ce...

  3. First principles study of hydroxyapatite surface

    Science.gov (United States)

    Slepko, Alexander; Demkov, Alexander A.

    2013-07-01

    The biomineral hydroxyapatite (HA) [Ca10(PO4)6(OH)2] is the main mineral constituent of mammal bone. We report a theoretical investigation of the HA surface. We identify the low energy surface orientations and stoichiometry under a variety of chemical environments. The surface most stable in the physiologically relevant OH-rich environment is the OH-terminated (1000) surface. We calculate the work function of HA and relate it to the surface composition. For the lowest energy OH-terminated surface we find the work function of 5.1 eV, in close agreement with the experimentally reported range of 4.7 eV-5.1 eV [V. S. Bystrov, E. Paramonova, Y. Dekhtyar, A. Katashev, A. Karlov, N. Polyaka, A. V. Bystrova, A. Patmalnieks, and A. L. Kholkin, J. Phys.: Condens. Matter 23, 065302 (2011), 10.1088/0953-8984/23/6/065302].

  4. Mutations of Electrons as Constituents of Hadrons

    Science.gov (United States)

    Driscoll, R. B.

    1997-04-01

    Conjecture (C) 1: Coulomb-charged constituents of electron (e) are attracted to its barycentre by lepto-strong force F=K/r^2+f; f is stably perturbative for r Non-fiction Library, Urbana, 1986); R.M. Santilli, Hadronic Mechanics (Ukrainian Academy of Sciences, Kiev, 1995 and 1996), 3 volumes.)

  5. Patch testing with constituents of Compositae mixes

    DEFF Research Database (Denmark)

    Paulsen, Evy; Andersen, Klaus Ejner

    2012-01-01

    Background. The development of mixes containing Compositae plant extracts has improved the diagnosis of Compositae contact allergy, but none of them has fulfilled the criteria for an ideal European plant mix. Objective. To evaluate which constituents of two commercial Compositae mixes were most u...

  6. The fragrance mix and its constituents

    DEFF Research Database (Denmark)

    Johansen, J D; Menné, T

    1995-01-01

    Results from 14 years of patch testing with the fragrance mix and its constituents are reviewed. From 1979-1992, 8215 consecutive patients were patch tested with the fragrance mix and 449 (5.5%) had a positive reaction. An increase in the frequency of reactions to fragrance mix was seen from the ...

  7. Simultaneous Determination of Seven Constituents in Herbal ...

    African Journals Online (AJOL)

    Simultaneous Determination of Seven Constituents in Herbal Prescription Jaeumganghwa-Tang Using HPLC-PDA. CS Seo, JH Kim, HK Shin. Abstract. A simple and accurate high-performance liquid chromatographic method was applied to the quantitative analysis of seven components of the traditional herbal prescription ...

  8. CYTOTOXIC ACTIVITY OF THE CONSTITUENTS OF ...

    African Journals Online (AJOL)

    Crude methanol extracts obtained from the stem, roots and leaves of Anthocleista djalonensis and three natural plant constituents (djalonenol 1, sweroside 3 and djalonensone 9 respectively) isolated from these extracts were evaluated invitro against ST-57 brain tumor transformed fibroblasts. In addition, six semisynthetic ...

  9. Antioxidant and antibacterial constituents of Steganotaenia ...

    African Journals Online (AJOL)

    GC-MS analysis of the hexane and dichloromethane was carried out to determine their chemical constituents. Results revealed that both extracts contained similar compounds (including cumene, xylene, citronellol and long chain hydrocarbons). In addition the dichloromethane extract contains cadinanol, ar-curcumene and ...

  10. Leachability of radioactive constituents from uranium mine tailings

    International Nuclear Information System (INIS)

    Bryant, D.N.; Cohen, D.B.; Durham, R.W.

    1979-04-01

    A project was carried out using lysimeters to determine the leaching of radioactive constituents and BaRaSO 4 from abandoned uranium mine tailings. Lime addition to the surface of acidic abandoned tailings did not reduce the level of radioactive constituents in the leachate. Considerable increases in levels of the radionuclides 230 Th, 232 Th and 22 /8Th, as well as gross alpha and beta activity in the leachate, occurred five months after recycling of BaRaSO 4 sediments to the surface layers of abandoned tailings. After nine months of leaching, the levels of 226 Ra in the leachate were 30% greater than the tailings plus sediment treatment than from tailings only (control). Another experiment compared the quality of effluent flowing over chemically-fixed (solidified) BaRaSO 4 sediments with that of non-fixed (control) in simulated sedimentation ponds. During seven months the release of 226 Ra to water from chemically-fixed BaRaSO 4 sediments remained 3 for phosphorus removal) was applied to supply 3 percent organic matter in the top 15 cm of the revegetated lysimeters. Undiluted effluent and leachate from chemically-fixed BaRaSO 4 sediments and fresh tailings were 100 percent lethal to Daphnia pulex and rainbow trout (Salmo gairdneri) in static 96-hour bioassay tests. Diluted (50 percent) effluent samples were non-toxic. (auth)

  11. Aqueous photochemical degradation of hydroxylated PAHs: Kinetics, pathways, and multivariate effects of main water constituents

    Energy Technology Data Exchange (ETDEWEB)

    Ge, Linke; Na, Guangshui [Key Laboratory for Ecological Environment in Coastal Areas (SOA), National Marine Environmental Monitoring Center, Dalian 116023 (China); Chen, Chang-Er [Lancaster Environment Centre, Lancaster University, Lancaster LA1 4YQ (United Kingdom); Li, Jun [Key Laboratory for Ecological Environment in Coastal Areas (SOA), National Marine Environmental Monitoring Center, Dalian 116023 (China); College of Marine Science, Shanghai Ocean University, Shanghai 201306 (China); Ju, Maowei; Wang, Ying; Li, Kai [Key Laboratory for Ecological Environment in Coastal Areas (SOA), National Marine Environmental Monitoring Center, Dalian 116023 (China); Zhang, Peng, E-mail: pzhang@nmemc.org.cn [Key Laboratory for Ecological Environment in Coastal Areas (SOA), National Marine Environmental Monitoring Center, Dalian 116023 (China); Yao, Ziwei [Key Laboratory for Ecological Environment in Coastal Areas (SOA), National Marine Environmental Monitoring Center, Dalian 116023 (China)

    2016-03-15

    Hydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) are contaminants of emerging concern in the aquatic environment, so it is of great significance to understand their environmental transformation and toxicity. This study investigated the aqueous photochemical behavior of four OH-PAHs, 9-Hydroxyfluorene (9-OHFL), 2-Hydroxyfluorene, 9-Hydroxyphenanthrene and 1-Hydroxypyrene, under simulated sunlight irradiation (λ > 290 nm). It was observed that their photodegradation followed the pseudo-first-order kinetics. Based on the determined quantum yields, their calculated solar apparent photodegradation half-lives in surface waters at 45° N latitude ranged from 0.4 min for 9-Hydroxyphenanthrene to 7.5 × 10{sup 3} min for 9-OHFL, indicating that the OH-PAHs would intrinsically photodegrade fast in sunlit surface waters. Furthermore, 9-OHFL as an example was found to undergo direct photolysis, and self-sensitized photooxidation via ·OH rather than {sup 1}O{sub 2} in pure water. The potential photoreactions involved photoinduced hydroxylation, dehydrogenation and isomerization based on product identification by GC–MS/MS. 9-OHFL photodegraded slower in natural waters than in pure water, which was attributed to the integrative effects of the most photoreactive species, such as Fe(III), NO{sub 3}{sup −}, Cl{sup −} and humic acid. The photomodified toxicity was further examined using Vibrio fischeri, and it was found that the toxicity of photolyzed 9-OHFL did not decrease significantly (p > 0.05) either in pure water or in seawater, implying the comparable or higher toxicity of some intermediates. These results are important for assessing the fate and risks of OH-PAHs in surface waters. - Graphical abstract: Aqueous photochemical behavior of 4 hydroxylated PAHs is first reported on revealing the kinetics, mechanisms, toxicity, and multivariate effects of water constituents. - Highlights: • It is first reported on aqueous photochemical behavior of 4 hydroxylated

  12. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  13. Ab initio hybrid DFT calculations of BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Eglitis, Roberts I., E-mail: rieglitis@gmail.com

    2015-12-15

    Highlights: • Surface energies for AO{sub 3}-term (111) surfaces are larger than for Ti (Zr)-term surfaces. • A increase of Ti−O (Zr−O) bond covalency near the ABO{sub 3} (111) surface relative to the bulk is observed. • The ABO{sub 3} (111) surface energy is larger than the earlier calculated (001) surface energy. • Band gap for PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces becomes smaller, but for BaTiO{sub 3} (111) larger with respect to the bulk . - Abstract: The results of ab initio calculations for polar BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces using the CRYSTAL code are presented. By means of the hybrid B3LYP approach, the surface relaxation has been calculated for two possible B (B = Ti or Zr) or AO{sub 3} (A = Ba, Pb or Sr) BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surface terminations. According to performed B3LYP calculations, all atoms of the first surface layer, for both terminations, relax inwards. The only exception is a small outward relaxation of the PbO{sub 3}-terminated PbTiO{sub 3} (111) surface upper layer Pb atom. B3LYP calculated surface energies for BaO{sub 3}, PbO{sub 3}, SrO{sub 3} and PbO{sub 3}-terminated BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces are considerably larger than the surface energies for Ti (Zr)-terminated (111) surfaces. Performed B3LYP calculations indicate a considerable increase of Ti−O (Zr−O) chemical bond covalency near the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surface relative to the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} bulk. Calculated band gaps at the Γ-point near the PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} (111) surfaces are reduced, but near BaTiO{sub 3} (111) surfaces increased, with respect to the BaTiO{sub 3}, PbTiO{sub 3}, SrZrO{sub 3} and PbZrO{sub 3} bulk band gap at the Γ-point values.

  14. [Chemical constituents from stems of Ilex pubescens].

    Science.gov (United States)

    Xing, Xian-dong; Zhang, Qian; Feng, Feng; Liu, Wen-yuan

    2012-09-01

    To study the chemical constituents from the stems of Ilex pubescens Hook. et Am. The chemical constituents were isolated and purified by various column chromatographic methods with diatomite, silica gel, ODS and Sephadex LH-20. Their structures were identified on physical properties and spectroscopic methods. Nine compounds were isolated and determined as luteolin(1), quercetin(2), hyperoside(3), rutin(4), 1, 5-dihydroxy-3-methyl-anthraquinone(5),3,5-dimethoxy-4-hydroxy-benzoic acid-1-O-beta-D-glucoside(6), hexadecanoic acid(7), stearic acid(8), n-tetratriacontanol(9), respectively. All the compounds are isolated from this plant for the first time, and compounds 5 and 6 are isolated from this genus for the first time.

  15. [Chemical constituents from rhizomes of Illicium henryi].

    Science.gov (United States)

    Liu, Jifeng; Zhang, Xuemei; Shi, Yao; Jiang, Zhiyong; Ma, Yunbao; Chen, Jijun

    2010-09-01

    To study the chemical constituents of Illicium henryi. Column chromatographic techniques using silica gel, Sephadex LH-20, Rp-8 and Rp-18 as packing materials were applied to isolate constituents. The structures of isolates were determined on the basis of spectroscopic data analyses. Twelve compounds were isolated from the rhizomes of I. henryi, which were characterized as balanophonin (1), aviculin (2), rubriflosides A (3), 1,2-bis(4-hydroxy-3-methoxyphenyl)-1,3-propanediol (4), jasopyran (5), kaempferol (6), quercetin (7), (2R, 3R)-3, 5, 7, 3', 5'- pentahydroxyflavan (8), 3, 4, 5-trimethoxyphenyl-1-O-beta-D-glucopyranoside (9), 3, 4-dimethoxyphenyl-1-O-beta-D-glucopyranoside (10), coniferyl aldehyde (11), sinapaldehyde (12), respectively. All the isolates were obtained for the first time from this plant.

  16. Analysis of chemical constituents in Cistanche species.

    Science.gov (United States)

    Jiang, Yong; Tu, Peng-Fei

    2009-03-13

    Species of the genus of Cistanche (Rou Cong Rong in Chinese) are perennial parasite herbs, and are mainly distributed in arid lands and warm deserts. As a superior tonic for the treatment of kidney deficiency, impotence, female infertility, morbid leucorrhea, profuse metrorrhagia and senile constipation, Cistanche herbs earned the honor of "Ginseng of the desert". Recently, there has been increasing scientific attention on Herba Cistanche for its remarkable bioactivities including antioxidation, neuroprotection, and anti-aging. The chemical constituents of Cistanche plants mainly include volatile oils and non-volatile phenylethanoid glycosides (PhGs), iridoids, lignans, alditols, oligosaccharides and polysaccharides. Pharmacological studies show that PhGs are the main active components for curing kidney deficiency, antioxidation and neuroprotection; galactitol and oligosaccharides are the representatives for the treatment of senile constipation, while polysaccharides are responsible for improving body immunity. In this paper, the advances on the chemical constituents of Cistanche plants and their corresponding analyses are reviewed.

  17. Separation of the constituents of coal

    Energy Technology Data Exchange (ETDEWEB)

    Betrand, M F

    1938-12-06

    A process is disclosed of separating, by means of dense aqueous solutions, the constituents of coal, isolated by preliminary crushing from each other and/or from barren and carbonaceous shales, comprising the addition to the washing water before treatment or during any stage of the preparation of the coal before separation, or to the dense separating solution of agents improving the wetting of the coal by water.

  18. Analysis of gamma irradiated pepper constituents, 2

    International Nuclear Information System (INIS)

    Takagi, Kazuko; Ochiai, Junko; Okuyama, Tsuneo

    1988-01-01

    Black pepper, white pepper, frozen green pepper and real pink pepper (kept in vinegar) were analyzed by reversed phase IIPLC. The extraction method and HPLC conditions were same as the first report, that is, the extraction from pepper was performed by Automatic Air Hammer and the extracted samples were separated on a reversed phase C 8 column with a concave gradient from 0.1% trifluoro aceticacid (TFA) in water to 75% acetonitrile - 0.1% TFA in water for 60 minutes and detected at 210 nm, 280 nm. The different constituents were observed clearly on chromatogram between black pepper and white pepper. The different constituents were observed between different producing white peppers, and as the result that the analyzed pepper was distinguished its producing district by HPLC chromatogram. In order to investigate of effect of lyophilization on white pepper extracts, lyophilized extraction was analyzed by this HPLC method. Some peaks were decreased by lyophilization. The effect of heat on white pepper constituents was examined. White pepper was heated by electronic oven and thermostat. When the former method was used, decreased peak number (peak height was lower than without heat treatment) was more than latter method. These subtle change was able to be recognized by these HPLC chromatograms. (author)

  19. Distribution of radioactive constituents in river waters

    International Nuclear Information System (INIS)

    Herranz, M.; Elejalde, C.; Legarda, F.; Romero, F.

    1994-01-01

    For a research project on the distribution and evaluation of natural and artificial radioactive constituents in ecological segments of Biscay (northeast spain), the amounts of nuclides present in the main river waters were measured. Radioactive procedures include i) total alpha and beta indexes with a gas flow detector, dry residues near to 2 and 10 mg/ cm sup 2, respectively and counting periods of 1000 mn, ii) gamma emitters with a low level gamma spectrometer (Ge-HP detector + 8000 channels analyser) using the dry residue from 8 litres and a counting period of 4 days and iii) statistical treatment of data at 95% confidence.In this paper, ten water samples from the nervion river basin are included. Physical and chemical parameters of samples were also determined by standard procedures, because there is a sharp change in the composition of this river in the first part of the course. Radioactive constituents were identified as follows: a sample has a detectable alpha index, all samples contains beta emitters with a high variability, natural nuclides from uranium and thorium families were detected in some cases. A parallel behaviour is found between samples where K-40 and Cs-137 were found. The paper tries at last to find relations among chemical and radioactive constituents by the application of multivariate statistical methods, specially for the case of Cs-137, the only artificial nuclide identified in this work. 1 tab., 2 figs., 5 refs. (author)

  20. [Advance in chemical constituents of genus Clematis].

    Science.gov (United States)

    Sun, Feng; Yang, Depo

    2009-10-01

    Progresses in the studies on chemical constituents of Clematis L. (belonging to the family Ranunculaceae) were systematiically reviewed in this article. The plants in this genus have a wide spectrum of constituents as follows: triterpenes, flavonoids, lignans, coumarins, alkaloids, volatile oils, steroids, organic acids, macrocyclic compounds and phenols, etc., among which triterpenoid saponins, flavonoids and lignans are the main components. The triterpenoid saponins are mainly oleanolic type and hederagenin type, most of which are bidesmosidic saponins, substituted with oligosaccharide chains at both C-3 and C-28, and some are substituted with acetyl, caffeoyl, isoferuloyl, p-methoxy cinnamyl and 3,4-dimethoxy cinnamyl groups in the oligosaccharide chains. The flavonoids from Clematis species are mainly flavones, flavonols, flavanones, isoflavones, xanthones and their glucosides (sugar moieties are connected to the aglycone through either the oxygen or the carbon atoms), the aglycones of which are mainly apigenin, kaempferol, luteolin and quercetin. The lignans from Clematis are mainly eupomatene lignans, cyclolignans, monoepoxylignans, bisepoxylignans and lignanolides. Clematis spp. are rich in resources, however, studies on their chemical constituents have only been carried out on twenty or so spp. As a result, it is necessary to expand our study on other spp. from this genus for better utilization of medicinal resources.

  1. Closure certification report: TA-35 TSL-125 surface impoundment

    International Nuclear Information System (INIS)

    1991-01-01

    This closure report documents closure activities for the TA-35 TSL-125 surface impoundment and associated structures at Los Alamos National Laboratory (the Laboratory). Prior to formal approval of the closure plan, the decision was made to proceed with closure activities to prevent any further releases from the site following informal discussions with New Mexico Environment Department (NMED) personnel. The closure plan is a revision of the previously submitted draft dated July 1988. Clean closure of the TSL-125 site was accomplished through: Removal and proper disposal of all wastes contained within the surface impoundment system; Decontamination and/or removal and proper disposal of the surface impoundment, its associated structures, and contaminated soil underlying the impoundment area; Sampling and analysis of soil to determine the presence and concentrations of any hazardous constituents remaining in the soil at the TSL-125 site; and Demonstration through a risk assessment that any constituents remaining in the soil at the TSL-125 site pose no threat to human health and the environment. All remaining soil concentrations of hazardous constituents were below health-based action levels. Analytical results indicated that benzidine, n-nitrosodimethylamine, and n-nitrosodi-n-propylamine were not detected at or above their limits of quantitation and beryllium was not present at or above its laboratory detection limit. However, the limits of quantitation and detection for these constituents were greater than their calculated health-based action levels. To demonstrate that these constituents were not present, historical data was researched and it was determined that the constituents were not utilized at the Building 125 site. 4 refs., 8 figs., 1 tab

  2. QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface

    KAUST Repository

    Kerber, Torsten; Kerber, Rachel Nathaniel; Rozanska, Xavier; Sautet, Philippe; Fleurat-Lessard, Paul

    2013-01-01

    We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations

  3. Investigation of surface deposition pertaining to the calculation of the deposition of aerosols released in core-meltdown accidents in power reactors

    International Nuclear Information System (INIS)

    Roed, J.

    1981-10-01

    Deposition of fall-out particles of cesium-137 on vertical building surfaces has been measured. The deposition is combined with the corresponding concentration in air of fall-out particles to give the dry deposition velocity. The dry deposition velocity on plane collectors like building surfaces, plane bare soil, roads, etc. is compared to the velocity on rough surfaces like grass, clover, etc. This is done on the basis of our own measurements and the relevant literature. (author)

  4. The influence of the carbon surface chemical composition on Dubinin-Astakhov equation parameters calculated from SF{sub 6} adsorption data-grand canonical Monte Carlo simulation

    Energy Technology Data Exchange (ETDEWEB)

    Furmaniak, Sylwester; Terzyk, Artur P; Gauden, Piotr A [Department of Chemistry, Physicochemistry of Carbon Materials Research Group, N Copernicus University, Gagarin Street 7, 87-100 Torun (Poland); Kowalczyk, Piotr [Nanochemistry Research Institute, Curtin University, PO Box U1987, Perth, WA 6845 (Australia); Harris, Peter J F, E-mail: aterzyk@chem.uni.torun.pl [Centre for Advanced Microscopy, University of Reading, Whiteknights, Reading RG6 6AF (United Kingdom)

    2011-10-05

    Using grand canonical Monte Carlo simulation we show, for the first time, the influence of the carbon porosity and surface oxidation on the parameters of the Dubinin-Astakhov (DA) adsorption isotherm equation. We conclude that upon carbon surface oxidation, the adsorption decreases for all carbons studied. Moreover, the parameters of the DA model depend on the number of surface oxygen groups. That is why in the case of carbons containing surface polar groups, SF{sub 6} adsorption isotherm data cannot be used for characterization of the porosity. (paper)

  5. Kaon-Nucleon scattering in a constituent quark model

    International Nuclear Information System (INIS)

    Lemaire, S.

    2002-06-01

    We have investigated Kaon-Nucleon (KN) interaction in a constituent quark model in the momentum range for the Kaon between 0 and 1 GeV/c in the laboratory frame. This study has been motivated by the fact that in an approach relying on a boson exchange mechanism the Bonn group was forced, in order to obtain good agreement with I = 0 s-wave phase shifts, to add the exchange of a short range fictitious repulsive scalar meson. This need for repulsion, whose range (∼ 0.2 fm) is smaller than the nucleon radius, clearly shows that the quark substructure of the nucleons and K + mesons cannot be neglected. The Kaon-Nucleon phase shifts are calculated in a quark potential model using the resonating group method (RGM). We have to cope with a five body problem with antisymmetrization with respect to the four ordinary quarks of the Kaon-Nucleon system. One requirement of our approach is that the quark-quark interaction must give a quite good description of the hadron spectra. One goal of the present work aims at determining the influence of a relativistic kinematics, in this constituent quark model, for the calculation of KN phase shifts. We have also investigated s, p, d, f, g waves KN elastic phase shifts and we have included a spin-orbit term in the quark-quark interaction. Then we have studied the influence of medium and long range exchange mechanism in the quark quark interaction on KN phase shifts. (author)

  6. Aims and accomplishments of surface theory

    International Nuclear Information System (INIS)

    Feibelman, P.J.

    1979-01-01

    The goals of surface science include the understanding of surface structure, transport and chemistry. However, present activities are mainly focussed on the most basic problem, viz., what are the constituents of a given surface and where are they located. Theorists are approaching this surface characterization problem from two sides. To make better use of the data available from the many experimental surface probes, an understanding of the force laws which govern the motion of probe-particles near surfaces is being developed, and the relation between the excitation and ground state spectra of a solid are being studied. In order to develop a predictive capability regarding surface structure, a variety of intrinsic surface properties are being studied, including the nature of bonds at transition metal surfaces, the meaning of bond locality in extended systems, and the electronic factors underlying the forces which govern surface geometry. These studies often raise technical issues such as the validity of using local exchange-correlation potentials and the applicability of cluster calculations to the analysis of extended surface situations, which, however, should not obscure the main thrust of current work - empirical and predictive surface structure determination. These points are illustrated with examples from recent research and ways in which experimental surface work might assist theoretical efforts are indicated

  7. Effects of time pressure and accountability to constituents on negotiation

    NARCIS (Netherlands)

    Mosterd, I.; Rutte, C.G.

    2000-01-01

    A laboratory experiment examined the effects of time pressure (high versus low) and accountability to constituents (not-accountable-to-constituents versus accountable-to-constituents) on the competitiveness of negotiators' interaction and on the outcome (i.e., agreement or impasse) of the

  8. Anti-inflammatory and bronchodilatory constituents of leaf extracts of Anacardium occidentale L. in animal models.

    Science.gov (United States)

    Awakan, Oluwakemi Josephine; Malomo, Sylvia Omonirume; Adejare, Abdullahi Adeyinka; Igunnu, Adedoyin; Atolani, Olubunmi; Adebayo, Abiodun Humphrey; Owoyele, Bamidele Victor

    2018-01-01

    Anacardium occidentale L. leaf is useful in the treatment of inflammation and asthma, but the bioactive constituents responsible for these activities have not been characterized. Therefore, this study was aimed at identifying the bioactive constituent(s) of A. occidentale ethanolic leaf extract (AOEL) and its solvent-soluble portions, and evaluating their effects on histamine-induced paw edema and bronchoconstriction. The bronchodilatory effect was determined by measuring the percentage protection provided by plant extracts in the histamine-induced bronchoconstriction model in guinea pigs. The anti-inflammatory effect of the extracts on histamine-induced paw edema in rats was determined by measuring the increase in paw diameter, after which the percent edema inhibition was calculated. The extracts were analyzed using gas chromatography-mass spectrometry to identify the bioactive constituents. Column chromatography and Fourier transform infrared spectroscopy were used respectively to isolate and characterize the constituents. The bronchodilatory and anti-inflammatory activities of the isolated bioactive constituent were evaluated. Histamine induced bronchoconstriction in the guinea pigs and edema in the rat paw. AOEL, hexane-soluble portion of AOEL, ethyl acetate-soluble portion of AOEL, and chloroform-soluble portion of AOEL significantly increased bronchodilatory and anti-inflammatory activities (P 9-octadecenamide) was identified as the most abundant compound in the extracts and was isolated. Oleamide significantly increased bronchodilatory and anti-inflammatory activities by 32.97% and 98.41%, respectively (P < 0.05). These results indicate that oleamide is one of the bioactive constituents responsible for the bronchodilatory and anti-inflammatory activity of A. occidentale leaf, and can therefore be employed in the management of bronchoconstriction and inflammation. Copyright © 2017 Shanghai Changhai Hospital. Published by Elsevier B.V. All rights

  9. Two new constituents from Erigeron breviscapus.

    Science.gov (United States)

    Li, Jing; Yu, De-Quan

    2013-09-01

    Two novel constituents, named erigeronones A (1) and B (2), together with apigenin-7-O-β-galacturonide (3), quercetin-7-O-β-glucuronide (4), quercetin-3-O-β-galacturonide (5), and eriodictyol-7-O-β-glucuronide (6), were isolated from the whole grass of Erigeron breviscapus (Vant) Hand.-Mazz (Compositae). Their structures were established on the basis of spectral analyses and comparison with the literature data. Both new compounds 1 and 2 possess a γ-pyrone moiety that is rare in nature. Compound 1 showed significant protective effect on H2O2-injured human umbilical vein endothelial cells.

  10. Chemical constituents of Salacia elliptica (Celastraceae)

    International Nuclear Information System (INIS)

    Duarte, Lucienir Pains; Figueiredo, Rute Cunha; Sousa, Grasiely Faria de; Soares, Debora Barbosa da Silva; Rodrigues, Salomao Bento Vasconcelos; Silva, Fernando Cesar; Silva, Gracia Divina de Fatima; Vieira Filho, Sidney Augusto

    2010-01-01

    The chemical investigation of Salacia elliptica allowed to the isolation of 20 constituents: two polyols, one xanthone, a mixture of long chain hydrocarbons, one carboxylic acid, one polymer, two steroidal compounds, one aromatic ester and eleven pentacyclic triterpenes. These triterpenes include 3β-stearyloxy-oleanane, 3β-stearyloxy-ursane, one seco-friedelane, and eight compounds of the friedelane series. The chemical structure and the relative configuration of a new triterpene 1,3-dioxo-16α-hydroxyfriedelane (15) were established through 1 H and 13 C NMR including 2D experiments (HMBC, HMQC, COSY and NOESY) and herein reported for the first time (author)

  11. Chemical constituents of Salacia elliptica (Celastraceae)

    Energy Technology Data Exchange (ETDEWEB)

    Duarte, Lucienir Pains; Figueiredo, Rute Cunha; Sousa, Grasiely Faria de; Soares, Debora Barbosa da Silva; Rodrigues, Salomao Bento Vasconcelos; Silva, Fernando Cesar; Silva, Gracia Divina de Fatima, E-mail: lucienir@ufmg.b [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Dept. de Quimica; Vieira Filho, Sidney Augusto [Universidade Federal de Ouro Preto, MG (Brazil). Escola de Farmacia. Dept. de Farmacia

    2010-07-01

    The chemical investigation of Salacia elliptica allowed to the isolation of 20 constituents: two polyols, one xanthone, a mixture of long chain hydrocarbons, one carboxylic acid, one polymer, two steroidal compounds, one aromatic ester and eleven pentacyclic triterpenes. These triterpenes include 3{beta}-stearyloxy-oleanane, 3{beta}-stearyloxy-ursane, one seco-friedelane, and eight compounds of the friedelane series. The chemical structure and the relative configuration of a new triterpene 1,3-dioxo-16alpha-hydroxyfriedelane (15) were established through {sup 1}H and {sup 13}C NMR including 2D experiments (HMBC, HMQC, COSY and NOESY) and herein reported for the first time (author)

  12. Chemical constituents of Salacia elliptica (Celastraceae

    Directory of Open Access Journals (Sweden)

    Lucienir Pains Duarte

    2010-01-01

    Full Text Available The chemical investigation of Salacia elliptica allowed to the isolation of 20 constituents: two polyols, one xanthone, a mixture of long chain hydrocarbons, one carboxylic acid, one polymer, two steroidal compounds, one aromatic ester and eleven pentacyclic triterpenes. These triterpenes include 3β-stearyloxy-oleanane, 3β-stearyloxy-ursane, one seco-friedelane, and eight compounds of the friedelane serie. The chemical structure and the relative configuration of a new triterpene 1,3-dioxo-16α-hydroxyfriedelane (15 were established through ¹H and 13C NMR including 2D experiments (HMBC, HMQC, COSY and NOESY and herein reported for the first time.

  13. Immunomodulatory constituents from an ascomycete, Microascus tardifaciens.

    Science.gov (United States)

    Fujimoto, H; Fujimaki, T; Okuyama, E; Yamazaki, M

    1999-10-01

    Fractionation guided by the immunosuppressive activity of the defatted AcOEt extract of an Ascomycete, Microascus tardifaciens, afforded eight constituents, questin (emodin 8-O-methylether) (1), rubrocristin (2), 5,7-dihydroxy-4-methylphthalide (3), cladosporin (asperentin) (4), cladosporin 8-O-methylether (5), tradioxopiperazine A [cyclo-L-alanyl-5-isopentenyl-2-(1',1'-dimethylallyl)-L-tryptophan] (6), tradioxopiperazine B [cyclo-L-alanyl-7-isopentenyl-2-(1',1'-dimethylallyl)-L-tryptophan] (7), and asperflavin (8), among which 6 and 7 were new compounds. Compounds 1 and 2 showed considerably high immunosuppressive activity, 6 was moderate and, 3, 4, 5, 7 and 8 showed low activity.

  14. New upper limits for atmospheric constituents on Io

    Science.gov (United States)

    Fink, U.; Larson, H. P.; Gautier, T. N., III

    1976-01-01

    A spectrum of Io from 0.86 to 2.7 microns with a resolution of 3.36 per cm and a signal to rms noise ratio of 120 is presented. No absorptions due to any atmospheric constituents on Io could be found in the spectrum. Upper limits of 0.12 cm-atm for NH3, 0.12 cm-atm for CH4, 0.4 cm-atm for N2O, and 24 cm-atm for H2S were determined. Laboratory spectra of ammonia frosts as a function of temperature were compared with the spectrum of Io and showed this frost not to be present at the surface of Io. A search for possible resonance lines of carbon, silicon, and sulfur, as well as the 1.08-micron line of helium, proved negative. Upper emission limits of 60, 18, 27, and 60 kilorayleighs, respectively, were established for these lines.

  15. [Effects of Lime on Seedling Growth,Yield and Volatile Constituents of Atractylodes lancea].

    Science.gov (United States)

    Zhang, Yan; Miki, Sakurai; Chen, Mei-lan; Takeda, Xiuji; Zhao, Dong-yue; Kang, Li-ping; Guo, Lan-ping

    2015-03-01

    To investigate the effects of different amounts of lime on yield and quality of Atractylodes lancea, and to provide reference for the herb growing site soil improvement and self-poisoning ease. Add different gradients of lime, and then measure their growth targets, yield and four kinds of volatile constituents content(hinesol, atractylone, β-eudesmol and atractylodin). Volatile constituents yield per plant was calculated. Adding 160 g/m2 lime had a significant role in promoting the growth and yield of herb; Adding 80 g/m2 lime was conducive to the volatile constituents production, and adding lime decreased the atractylone and atractylodin content, while increased the hinesol and β-eudesmol content; Adding 160 g/m2 lime promoted the volatile constituents yield per plant. Adding lime plays a role of neutralize soil pH, antibacteria and prevention incognita, and has a certain degree of ease autotoxicity and obstacle,and then promotes the yield and volatile constituents production of Atractylodes lancea.

  16. CONTAIN calculations

    International Nuclear Information System (INIS)

    Scholtyssek, W.

    1995-01-01

    In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)

  17. The OH + D2 --> HOD + D angle-velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at ET = 0.28 eV.

    Science.gov (United States)

    Sierra, José Daniel; Martínez, Rodrigo; Hernando, Jordi; González, Miguel

    2009-12-28

    The angle-velocity distribution (HOD) of the OH + D(2) reaction at a relative translational energy of 0.28 eV has been calculated using the quasi-classical trajectory (QCT) method on the two most recent potential energy surfaces available (YZCL2 and WSLFH PESs), widely extending a previous investigation of our group. Comparison with the high resolution experiments of Davis and co-workers (Science, 2000, 290, 958) shows that the structures (peaks) found in the relative translational energy distributions of products could not be satisfactorily reproduced in the calculations, probably due to the classical nature of the QCT method and the importance of quantum effects. The calculations, however, worked quite well for other properties. Overall, both surfaces led to similar results, although the YZCL2 surface is more accurate to describe the H(3)O PES, as derived from comparison with high level ab initio results. The differences observed in the QCT calculations were interpreted considering the somewhat larger anisotropy of the YZCL2 PES when compared with the WSLFH PES.

  18. Patch testing with constituents of Compositae mixes.

    Science.gov (United States)

    Paulsen, Evy; Andersen, Klaus E

    2012-05-01

    The development of mixes containing Compositae plant extracts has improved the diagnosis of Compositae contact allergy, but none of them has fulfilled the criteria for an ideal European plant mix. To evaluate which constituents of two commercial Compositae mixes were most useful as screening agents. These comprised 76 patients testing positive to Compositae mix 6% in petrolatum and 29 patients testing positive to Compositae mix 5% pet., all of whom were tested with constituents of the respective mixes. The majority of patients tested positive to parthenolide or parthenolide-containing extracts, followed by German chamomile, yarrow, and arnica. As German chamomile is a weak sensitizer, the results suggest cross-reactions or reactions to unknown allergens. No one was positive to Roman chamomile. Even though parthenolide seems to be a suitable supplement to the baseline series, the results emphasize that it is important to patch test with extracts of native or locally grown plants, not only because of the geographical variation, but also because of the potential unknown allergens contained in short ether preparations and the variability in the individual patient's exposure and cross-reaction patterns. © 2012 John Wiley & Sons A/S.

  19. Quark solitons as constituents of hadrons

    International Nuclear Information System (INIS)

    Ellis, J.; Frishman, Y.; Hanany, A.; Karlinev, M.

    1992-01-01

    We exhibit static solutions of multi-flavour QCD in two dimensions that have the quantum numbers of baryons and mesons, constructed out of quark and anti-quark solitons. In isolation the latter solitons have infinite energy, corresponding to the presence of a string carrying the non-singlet colour flux off to spatial infinity. When N c solitons of this type are combined, a static, finite-energy, colour singlet solution is formed, corresponding to a baryon. Similarly, static meson solutions are formed out of a soliton and an anti-soliton of different flavours. The stability of the mesons against annihilation is ensured by flavour conservation. The static solutions exist only when the fundamental fields of the bosonized lagrangian belong to U(N c xN f ) rather than to SU(N c )xU(N f ). Discussion of flavour-symmetry breaking requires a careful treatment of the normal-ordering ambiguity. Our results can be viewed as a derivation of the constituent quark model in QCD 2 , allowing a detailed study of constituent mass generation and of the heavy-quark symmetry. (orig.)

  20. ASSESSING UNIVERSITY RESEARCH PERFORMANCE WITH MULTIPLE CONSTITUENCIES

    Directory of Open Access Journals (Sweden)

    Kuang-Liang Liu

    2012-12-01

    Full Text Available The research performance of the university is critical to the national competitiveness. Previous research has established that research performance is based on scholarly publishing. Several studies suggested that journal ranking is the important research quality indicator. However, unilateral measurement for the research performance will seriously corrode the development of university research work. Assessing university research performance with multiple constituencies is a better to enhance the university research. Although substantial studies have been performed on the critical factors that affect knowledge exploration in the university, those in knowledge exploitation are still lacking. With the multiple constituencies, a fully understanding of research performance can be gained. In the research model, knowledge exploration represents the academic research and knowledge exploitation represents the university–industry collaboration. Data collected from 124 university data in online database. The study shows that knowledge exploration and exploitation both are significant positive predictors of university competitiveness. University resources play important roles to affect both knowledge exploration and exploitation in the university. The study also shows that higher knowledge exploration will enhance knowledge exploitation. Implications for theory and practice and suggestions for future research are discussed.

  1. THE PAR (PEER ASSESSMENT RATING CALCULATION ON 2 DIMENSIONAL TEETH MODEL IMAGE FOR THE CENTERLINE COMPONENT AND TEETH SEGMENTATION ON THE OCCLUSAL SURFACE TEETH MODEL IMAGE

    Directory of Open Access Journals (Sweden)

    Hanif Arief Wisesa

    2014-08-01

    Full Text Available Abstract The PAR (Peer Assessment Rating Index is used by orthodontists around the world to calculate the severeness of a malocclusion. A malocclusion is a dental disease where the teeth are not properly aligned. In Indonesia, the number of malocclusion is relatively high. The occurrence of orthodontics who can treat malocclusion is also low in Indonesia. In 2013, a research is done to create the telehealth monitoring system to provide better treatment of malocclusion in Indonesia. The research is further improved by using different Adaptive Multiple Thresholding methods to segmentate the image. The result will be used to calculate the Centerline component of the PAR Index. The result is a system that could calculate the PAR Index automatically and is compared to the results using manual method.

  2. Shielding calculations using FLUKA

    International Nuclear Information System (INIS)

    Yamaguchi, Chiri; Tesch, K.; Dinter, H.

    1988-06-01

    The dose equivalent on the surface of concrete shielding has been calculated using the Monte Carlo code FLUKA86 for incident proton energies from 10 to 800 GeV. The results have been compared with some simple equations. The value of the angular dependent parameter in Moyer's equation has been calculated from the locations where the values of the maximum dose equivalent occur. (author)

  3. Strong and weak adsorption of CO{sub 2} on PuO{sub 2} (1 1 0) surfaces from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yu, H.L. [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Deng, X.D. [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Li, G.; Lai, X.C. [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China); Meng, D.Q., E-mail: yuhuilong2002@126.com [Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 (China)

    2014-10-15

    Highlights: • The CO{sub 2} adsorption on PuO{sub 2} (1 1 0) surface was studied by GGA + U. • Both weak and strong adsorptions exist between CO{sub 2} and the PuO{sub 2} (1 1 0) surface. • Electrostatic interactions were involved in the weak interactions. • Covalent bonding was developed in the strong adsorptions. - Abstract: The CO{sub 2} adsorption on plutonium dioxide (PuO{sub 2}) (1 1 0) surface was studied using projector-augmented wave (PAW) method based on density-functional theory corrected for onsite Coulombic interactions (GGA + U). It is found that CO{sub 2} has several different adsorption features on PuO{sub 2} (1 1 0) surface. Both weak and strong adsorptions exist between CO{sub 2} and the PuO{sub 2} (1 1 0) surface. Further investigation of partial density of states (PDOS) and charge density difference on two typical absorption sites reveal that electrostatic interactions were involved in the weak interactions, while covalent bonding was developed in the strong adsorptions.

  4. Parton distributions and EMC ratios of the 6Li nucleus in the constituent quark exchange model

    Science.gov (United States)

    Modarres, M.; Hadian, A.

    2017-10-01

    While the constituent quark model (CQM), in which the quarks are assumed to be the complex objects, is used to calculate the parton distribution functions of the iso-scalar lithium-6 (6Li) nucleus, the u-d constituent quark distribution functions of the 6Li nucleus are evaluated from the valence quark exchange formalism (VQEF) for the A = 6 iso-scalar system. After computing the valence quark, sea quark, and gluon distribution functions in the constituent quark exchange model (CQEM, i.e., CQM +VQEF), the nucleus structure function is calculated for the 6Li nucleus at the leading order (LO) and the next-to-leading-order (NLO) levels to extract the European muon collaboration (EMC) ratio, at different hard scales, using the standard Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGALP) evolution equations. The outcomes are compared with those of our previous works and the available NMC experimental data, and various physical points are discussed. It is observed that the present EMC ratios are considerably improved compared with those of our previous works, in which only the valence quark distributions were considered to calculate the EMC ratio, and are closer to the NMC data. Finally, it is concluded that at a given appropriate hard scale, the LO approximation may be enough for calculating the nucleus EMC ratio.

  5. Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions.

    Science.gov (United States)

    Khayet, Mohamed; Fernández, Victoria

    2012-11-14

    Most aerial plant parts are covered with a hydrophobic lipid-rich cuticle, which is the interface between the plant organs and the surrounding environment. Plant surfaces may have a high degree of hydrophobicity because of the combined effects of surface chemistry and roughness. The physical and chemical complexity of the plant cuticle limits the development of models that explain its internal structure and interactions with surface-applied agrochemicals. In this article we introduce a thermodynamic method for estimating the solubilities of model plant surface constituents and relating them to the effects of agrochemicals. Following the van Krevelen and Hoftyzer method, we calculated the solubility parameters of three model plant species and eight compounds that differ in hydrophobicity and polarity. In addition, intact tissues were examined by scanning electron microscopy and the surface free energy, polarity, solubility parameter and work of adhesion of each were calculated from contact angle measurements of three liquids with different polarities. By comparing the affinities between plant surface constituents and agrochemicals derived from (a) theoretical calculations and (b) contact angle measurements we were able to distinguish the physical effect of surface roughness from the effect of the chemical nature of the epicuticular waxes. A solubility parameter model for plant surfaces is proposed on the basis of an increasing gradient from the cuticular surface towards the underlying cell wall. The procedure enabled us to predict the interactions among agrochemicals, plant surfaces, and cuticular and cell wall components, and promises to be a useful tool for improving our understanding of biological surface interactions.

  6. Chemical Constituents of Caesalpinia decapetala (Roth Alston

    Directory of Open Access Journals (Sweden)

    Song Yang

    2013-01-01

    Full Text Available The current study targets the chemical constituents of Caesalpinia decapetala (Roth Alston and investigates the bioactivities of the isolated compounds. Fourteen known compounds were isolated using column chromatography, and structural identification was performed by physical and spectral analyses. The biological activities of the compounds were also evaluated by 3-(4,5-dimethythiazol-2-yl-2,5-diphenyl tetrazolium bromide (MTT and 2,2-diphenlyl-1-picrylhydrazyl (DPPH assays. Emodin (6, baicalein (9, and apigenin (12 displayed antitumor activities against the MGC-803 cell line, while quercetin (2, rutin (5, baicalein (9, and epicatechin (13 showed stronger DPPH scavenging activities compared with ascorbic acid. Andrographolide (1, quercetin (2, bergenin (4, rutin (5, emodin (6, betulin (7, baicalein (9, polydatin (10, salicin (11, and apigenin (12, were obtained from C. decapetala (Roth Alston for the first time.

  7. Constituent gluons and the static quark potential

    Energy Technology Data Exchange (ETDEWEB)

    Greensite, Jeff [San Francisco State Univ., CA (United States); Szczepaniak, Adam P. [Indiana Univ., Bloomington, IN (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)

    2016-04-01

    We suggest that Hamiltonian matrix elements between physical states in QCD might be approximated, in Coulomb gauge, by "lattice-improved" tree diagrams; i.e. tree diagram contributions with dressed ghost, transverse gluon, and Coulomb propagators obtained from lattice simulations. Such matrix elements can be applied to a variational treatment of hadronic states which include constituent gluons. As an illustration and first application of this hybrid approach, we derive a variational estimate of the heavy quark potential for distances up to 2.5 fm. The Coulomb string tension in SU(3) gauge theory is about a factor of four times greater than the asymptotic string tension. In our variational approach, using for simplicity a single variational parameter, we can reduce this overshoot by nearly the factor required. The building blocks of our approach are Coulomb gauge propagators, and in this connection we present new lattice results for the ghost and transverse gluon propagators in position space.

  8. Regional differences in constituents of gall stones.

    Science.gov (United States)

    Ashok, M; Nageshwar Reddy, D; Jayanthi, V; Kalkura, S N; Vijayan, V; Gokulakrishnan, S; Nair, K G M

    2005-01-01

    The pathogenesis of pigment and mixed gall stone formation remains elusive. The elemental constituents of gall stones from southern states of Tamil Nadu, Kerala and Karnataka have been characterized. Our aim was to determine the elemental concentration of representative samples of pigment, mixed and cholesterol gall stones from Andhra Pradesh using proton-induced X-ray emission (PIXE) using a 3 MV horizontal pelletron accelerator. Pigment gall stones had significantly high concentrations of copper, iron and lead; chromium was absent. Except for iron all these elements were significantly low in cholesterol gall stones and intermediate levels were seen in mixed gall stones. Highest concentrations of chromium was seen in cholesterol and titanium in mixed gall stones respectively; latter similar to other southern states. Arsenic was distinctly absent in cholesterol and mixed gall stones. The study has identified differences in elemental components of the gall stones from Andhra Pradesh.

  9. Antimelanoma and Antityrosinase from Alpinia galangal Constituents

    Directory of Open Access Journals (Sweden)

    Chih-Yu Lo

    2013-01-01

    Full Text Available Two compounds, 1,7-bis(4-hydroxyphenyl-1,4,6-heptatrien-3-one (BHPHTO and bisdemethoxycurcumin (BDMC they have been isolated from the rhizomes of Alpinia galangal, and the structures of both pure constituents were determined using spectroscopic analyses. The study examined the bioeffectivenesses of the two compounds on the human melanoma A2058 and showed that significantly inhibited the proliferation of melanoma cells in the cell viability assay. This research was also taken on the tests to B16-F10 cell line and showed minor inhibitory consequences of cellular tyrosinase activities and melanin contents. Our results revealed the anticancer effects of A. galangal compounds, and therefore, the target compounds could be potentially applied in the therapeutic application and the food industry.

  10. Measurement of surface redistribution of rainfall and modelling its effect on water balance calculations for a millet field on sandy soil in Niger.

    NARCIS (Netherlands)

    Gaze, S.R.; Simmonds, L.P.; Brouwer, J.; Bouma, J.

    1997-01-01

    During rain there can be substantial redistribution of water at the surface of sandy soils in the Sudano-Sahelian zone, because of localised runoff and runon. This results in variable infiltration over a field. Measurements of spatial variability in infiltration and crop growth were made in a millet

  11. THE PAR (PEER ASSESSMENT RATING) CALCULATION ON 2 DIMENSIONAL TEETH MODEL IMAGE FOR THE CENTERLINE COMPONENT AND TEETH SEGMENTATION ON THE OCCLUSAL SURFACE TEETH MODEL IMAGE

    OpenAIRE

    Hanif Arief Wisesa; Ratna Rustamadji; Miesje Karmiati Purwanegara; Benny Hardjono

    2014-01-01

    Abstract The PAR (Peer Assessment Rating) Index is used by orthodontists around the world to calculate the severeness of a malocclusion. A malocclusion is a dental disease where the teeth are not properly aligned. In Indonesia, the number of malocclusion is relatively high. The occurrence of orthodontics who can treat malocclusion is also low in Indonesia. In 2013, a research is done to create the telehealth monitoring system to provide better treatment of malocclusion in Indonesia. The rese...

  12. Theoretical study of non reactive collisions between alkaline atoms and hydrogen or deuterium molecules. Calculations and analysis of the potential surfaces. Application to the fine structure transitions of the Rubidium

    International Nuclear Information System (INIS)

    Rossi, F.N.

    1986-10-01

    The adiabatic potential lines are first obtained through the use of a pseudo-potential, depending on the electronic orbital moment. A perturbative method is then used to generate the potential surfaces, according to the potential lines. A quantum calculation in the thermal energy domain is realized, for the cross-sections concerning the structure transitions of the Rubidium, induced by the collision with hydrogen or deuterium molecules. This allowed the interpretation of the experimentally observed isotopic effect [fr

  13. Effects of structure of fatty acid collectors on the adsorption of fluorapatite (0 0 1) surface: A first-principles calculations

    Science.gov (United States)

    Xie, Jun; Li, Xianhai; Mao, Song; Li, Longjiang; Ke, Baolin; Zhang, Qin

    2018-06-01

    Effects of carbon chain length, carbon chain isomerism, Cdbnd C double bonds number on fatty acid adsorption on FAP (0 0 1) surface have been investigated based on DFT. The results revealed that fatty acid collector can form stable adsorption configuration at Ca1 (surf) site. Chemical adsorption was formed between O (mole) of fatty acid collector and the Ca1 (surf) of fluorapatite (0 0 1) surface; hydrogen bond adsorption was formed between the H (mole) of fatty acid and the O (surf) of-[PO4]- of FAP (0 0 1) surface. Fatty acid collectors and FAP (0 0 1) surface are bonding by means of the hybridization of O (mole) 2p and Ca (surf) 4d orbitals, H (mole) 1s and O (surf) 2p orbital. The analysis of adsorption energy, DOS, electron density, Mulliken charge population and Mulliken bond population revealed that with the carbon chain growing within certain limits, the absolute value of the adsorption energy and the overlapping area between the DOS curve of O (mole) and Ca (surf) was greater, while that of H (mole) 1s and O (surf) 2p basically remained unchanged. As Cdbnd C double bonds of fatty acids increased within certain limits, the adsorption energy and the overlapping area between the state density curve of O (mole) and Ca (surf), H (mole) and O (surf) basically remained unchanged. The substituent groups of fatty acid changed, the absolute value of the adsorption energy and the overlapping area between the state density curve had a major change. The influence of fatty acids adsorption on FAP (0 0 1) surface depends mainly on the interaction between O (mole) and Ca (surf).

  14. Analysis of uncertainties, associated to the calculating hypothesis, in discharge tables for high flows estimating, based on mathematics models for calculating water surface profiles fore steady gradually varied flow; Analisis de las incertidumbres, asociadas a las hipotesis de calculo, en la estimacion de curvas de gasto para crcidas, basada en el empleo de modelo matematico de calculo hidraulico en regimen permanente

    Energy Technology Data Exchange (ETDEWEB)

    Aldana Valverde, A. L.; Gonzalez Rodriguez, J. C.

    1999-08-01

    In this paper are analyzed some of the most important factors which can influence on the results of calculating water surface profiles for steady gradually varied flow. In this case, the objective of this kind of modeling, has been the estimation of discharges tables for high flows of river station gages connected to the hydrologic automatic information system (SAIH) of the Confederacion Hidrografica del Sur de Espana, system named red Hidrosur. (Author) 3 refs

  15. Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN→H2CN* and cis/trans-HCNH* on a New Potential Energy Surface.

    Science.gov (United States)

    Wang, Xiaohong; Bowman, Joel M

    2013-02-12

    We calculate the probabilities for the association reactions H+HCN→H2CN* and cis/trans-HCNH*, using quasiclassical trajectory (QCT) and classical trajectory (CT) calculations, on a new global ab initio potential energy surface (PES) for H2CN including the reaction channels. The surface is a linear least-squares fit of roughly 60 000 CCSD(T)-F12b/aug-cc-pVDZ electronic energies, using a permutationally invariant basis with Morse-type variables. The reaction probabilities are obtained at a variety of collision energies and impact parameters. Large differences in the threshold energies in the two types of dynamics calculations are traced to the absence of zero-point energy in the CT calculations. We argue that the QCT threshold energy is the realistic one. In addition, trajectories find a direct pathway to trans-HCNH, even though there is no obvious transition state (TS) for this pathway. Instead the saddle point (SP) for the addition to cis-HCNH is evidently also the TS for direct formation of trans-HCNH.

  16. AAA and PBC calculation accuracy in the surface build-up region in tangential beam treatments. Phantom and breast case study with the Monte Carlo code PENELOPE

    International Nuclear Information System (INIS)

    Panettieri, Vanessa; Barsoum, Pierre; Westermark, Mathias; Brualla, Lorenzo; Lax, Ingmar

    2009-01-01

    Background and purpose: In tangential beam treatments accurate dose calculation of the absorbed dose in the build-up region is of major importance, in particular when the target has superficial extension close to the skin. In most analytical treatment planning systems (TPSs) calculations depend on the experimental measurements introduced by the user in which accuracy might be limited by the type of detector employed to perform them. To quantify the discrepancy between analytically calculated and delivered dose in the build-up region, near the skin of a patient, independent Monte Carlo (MC) simulations using the PENELOPE code were performed. Dose distributions obtained with MC simulations were compared with those given by the Pencil Beam Convolution (PBC) algorithm and the Analytical Anisotropic Algorithm (AAA) implemented in the commercial TPS Eclipse. Material and methods: A cylindrical phantom was used to approximate the breast contour of a patient for MC simulations and the TPS. Calculations of the absorbed doses were performed for 6 and 18 MV beams for four different angles of incidence: 15 deg., 30 deg., 45 deg. and 75 deg. and different field sizes: 3 x 3 cm 2 , 10 x 10 cm 2 and 40 x 40 cm 2 . Absorbed doses along the phantom central axis were obtained with both the PBC algorithm and the AAA and compared to those estimated by the MC simulations. Additionally, a breast patient case was calculated with two opposed 6 MV photon beams using all the aforementioned analytical and stochastic algorithms. Results: For the 6 MV photon beam in the phantom case, both the PBC algorithm and the AAA tend to underestimate the absorbed dose in the build-up region in comparison to MC results. These differences are clinically irrelevant and are included in a 1 mm range. This tendency is also confirmed in the breast patient case. For the 18 MV beam the PBC algorithm underestimates the absorbed dose with respect to the AAA. In comparison to MC simulations the PBC algorithm tends

  17. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

    Science.gov (United States)

    Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

    2018-03-01

    Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

  18. Burnout calculation

    International Nuclear Information System (INIS)

    Li, D.

    1980-01-01

    Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru

  19. Calculation methods for estimating the prospects of a space experiment by means of impact by asteroid Apophis on the Moon surface

    Science.gov (United States)

    Ostrik, A. V.; Kazantsev, A. M.

    2018-01-01

    The problem of principal change of asteroid 99952 (Apophis) orbit is formulated. Aim of this change is the termination of asteroid motion in Solar system. Instead of the passive rescue tactics from asteroid threat, an option is proposed for using the asteroid for setting up a large-scale space experiment on the impact interaction of the asteroid with the Moon. The scientific and methodical apparatus for calculating the possibility of realization, searching and justification the scientific uses of this space experiment is considered.

  20. PEER ASSESSMENT RATING (PAR INDEX CALCULATION ON 2D DENTAL MODEL IMAGE FOR OVER JET, OPEN BITE, AND TEETH SEGMENTATION ON OCCLUSION SURFACE

    Directory of Open Access Journals (Sweden)

    Muhammad Febrian Rachmadi

    2014-08-01

    Full Text Available Abstract Malocclusion is a clinical symptom, in which the teeth of maxilla and mandible are not located at the proper location. If malocclusion left untreated, it can lead to complications in the digestive system, headache, and periodontal disease disorders. Malocclusion problems involving abnormalities of teeth, bones, and muscles around the jaw are obligation of orthodontic specialists to treat them. The treatments can be varying based on the type of malocclusion, including tooth extraction and tooth braces. To know certain degree of malocclusion experienced by the patient, an assessment method called Peer Assessment Rating (PAR Index is usually used by the specialist. To help the works of orthodontic specialists in Indonesia, a new automated calculation system based on 2D image of tooth model for PAR Index is being developed. In this paper, the calculation system for over-jet, open-bite, and teeth segmentation is developed. The result of the developed system is then compared with manual assessment done by orthodontic specialist, in order to verify the accuracy of the system.

  1. An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

    Science.gov (United States)

    Qu, Chen; Bowman, Joel M

    2016-09-14

    We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.

  2. Change of Bioactive Constituent in Clinacanthus nutans Leaves under Sun Drying

    Science.gov (United States)

    Abdullah, Sriyana; Aziz, Muhamad Faris Abdul

    2018-03-01

    Clinacanthus nutans (C. nutans) or locally known as belalai gajah is a folk medicine since ancient time. This research project was established to investigate the effects of under sun drying on the C. nutans bioactive constituent. The drying experiments were conducted using different drying surfaces i.e. perforated, black polythene and white polythene. The fresh and dried leaves were then extracted using a sonicator to evaluate its bioactive constituent. The total phenolic content (TPC) in the C. nutans extracts were determined using Follin Ciocalteu reagent method to represent the bioactive constituent. Drying over the white polythene surface showed the slowest reduction of moisture content as compared to the perforated polythene and black surfaces. Results also showed no significant effect of the drying surfaces on the TPC. However, the TPC in the dried leaves was significantly higher than in the fresh leaves. This may be due to the plant cells response to abiotic stress and the inhibition of oxidation enzymes. Therefore, drying C. nutanc leaves under sun light could be considered in order to preserve the concentration of phenolic compounds and for minimizing energy consumption.

  3. Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

    DEFF Research Database (Denmark)

    Jónsson, E. Ö.; Thygesen, Kristian Sommer; Ulstrup, Jens

    2011-01-01

    Os(II)/(III) and Co(II)/(III) polypyridine complexes in aqueous solution are robust molecular entities both in freely solute state and adsorbed on Au(111)- and Pt(111)-electrode surfaces. This class of robust coordination chemical compounds have recently been characterized by electrochemical...... of the complexes in the presence of the solvent, are conserved upon adsorption, whereas the structural features of the different oxidation states are completely lost upon adsorption under vacuum conditions. Detailed microscopic insight such as offered by the present study will be important in molecular...

  4. Estimation of surface runoff for calculating recharge in the karstic massif of Ports of Beseit (Tarragona, Spain) combining water balance in the soil and analysis of flow hydrographs

    Energy Technology Data Exchange (ETDEWEB)

    Espinosa Martinez, S.; Custodio, E.

    2016-07-01

    For the right estimation of aquifer recharge by precipitation surface taking into account runoff is particularly relevant. Non considering it in the estimation of the groundwater resources can overestimate them. In the Baix Ebre aquifer system, in southern Catalonia, the surface and vadose zone runoff produced in the karstified carbonate formations in the Ports de Beseit massif has to be evaluated in order to achieve a better estimation of the resources transferred from this massif to the Plana de La Galera plain. Starting from the conceptual hydrogeological model, the average annual runoff is estimated. It includes the discharge from temporal perched aquifers in the Ports de Beseit massif, in the Matarraña river basin, and in the SE watershed to the Plana de La Galera plain. This is performed by analyzing the river and tributaries hydrographs, the filling and emptying hydrographs of the Ulldecona reservoir, and the soil water balance using the Visual Balan code applied to obtain the runoff in the Ulldecona reservoir watershed. The runoff has been estimated about 105±20 mm·yr−1, which represents 20–30% of average annual recharge in the Ports, estimated with soil water balance and atmospheric chloride deposition balance, about 350–500 mm·yr−1, which is mostly transferred laterally to the Plana de La Galera plain. (Author)

  5. Estimation of surface runoff for calculating recharge in the karstic massif of Ports of Beseit (Tarragona, Spain) combining water balance in the soil and analysis of flow hydrographs

    International Nuclear Information System (INIS)

    Espinosa Martinez, S.; Custodio, E.

    2016-01-01

    For the right estimation of aquifer recharge by precipitation surface taking into account runoff is particularly relevant. Non considering it in the estimation of the groundwater resources can overestimate them. In the Baix Ebre aquifer system, in southern Catalonia, the surface and vadose zone runoff produced in the karstified carbonate formations in the Ports de Beseit massif has to be evaluated in order to achieve a better estimation of the resources transferred from this massif to the Plana de La Galera plain. Starting from the conceptual hydrogeological model, the average annual runoff is estimated. It includes the discharge from temporal perched aquifers in the Ports de Beseit massif, in the Matarraña river basin, and in the SE watershed to the Plana de La Galera plain. This is performed by analyzing the river and tributaries hydrographs, the filling and emptying hydrographs of the Ulldecona reservoir, and the soil water balance using the Visual Balan code applied to obtain the runoff in the Ulldecona reservoir watershed. The runoff has been estimated about 105±20 mm·yr−1, which represents 20–30% of average annual recharge in the Ports, estimated with soil water balance and atmospheric chloride deposition balance, about 350–500 mm·yr−1, which is mostly transferred laterally to the Plana de La Galera plain. (Author)

  6. Increasing the Thermal Conductivity of Graphene-Polyamide-6,6 Nanocomposites by Surface-Grafted Polymer Chains: Calculation with Molecular Dynamics and Effective-Medium Approximation.

    Science.gov (United States)

    Gao, Yangyang; Müller-Plathe, Florian

    2016-02-25

    By employing reverse nonequilibrium molecular dynamics simulations in a full atomistic resolution, the effect of surface-grafted chains on the thermal conductivity of graphene-polyamide-6.6 (PA) nanocomposites has been investigated. The interfacial thermal conductivity perpendicular to the graphene plane is proportional to the grafting density, while it first increases and then saturates with the grafting length. Meanwhile, the intrinsic in-plane thermal conductivity of graphene drops sharply as the grafting density increases. The maximum overall thermal conductivity of nanocomposites appears at an intermediate grafting density because of these two competing effects. The thermal conductivity of the composite parallel to the graphene plane increases with the grafting density and grafting length which is attributed to better interfacial coupling between graphene and PA. There exists an optimal balance between grafting density and grafting length to obtain the highest interfacial and parallel thermal conductivity. Two empirical formulas are suggested, which quantitatively account for the effects of grafting length and density on the interfacial and parallel thermal conductivity. Combined with effective medium approximation, for ungrafted graphene in random orientation, the model overestimates the thermal conductivity at low graphene volume fraction (f 10%). For unoriented grafted graphene, the model matches the experimental results well. In short, this work provides some valuable guides to obtain the nanocomposites with high thermal conductivity by grafting chain on the surface of graphene.

  7. Reliability calculations

    International Nuclear Information System (INIS)

    Petersen, K.E.

    1986-03-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)

  8. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  9. Plants and chemical constituents with giardicidal activity

    Directory of Open Access Journals (Sweden)

    Flavia M.M. Amaral

    Full Text Available Intestinal infection caused by Giardia lamblia represents a serious public health problem, with increased rates of prevalence in numerous countries. Increased resistance of the parasite and the side-effects of the reference drugs employed in the treatment of giardiasis make necessary to seek new therapeutic agents. Natural products, especially of plant origin, represent excellent starting point for research. The objective of this study is to review the literature on plant extracts, fractions and chemical constituents whose giardicidal activity has been investigated in vitro. The review describes 153 (one hundred and fifty-three plant species from 69 (sixty-nine families that were evaluated for their giardicidal activity. The geographical distribution of the plant species, the part used, preparation, strain of Giardia lamblia tested and the results obtained by the authors are also given. One hundred and one compounds isolated from plant species, classified by chemical class, are presented. Recent aspects of research on natural products of plant origin employed in the treatment of giardiasis are also discussed.

  10. Mentha piperita micropropagation and volatil constituents evaluation

    Directory of Open Access Journals (Sweden)

    Jorge Ignacio Zapata

    1999-01-01

    Full Text Available The use of in vitro plant tissue culture techniques for the propagation of aromatic and medicinal species, could play very promising role for the economy of small farmers, due to the high potential of industrialization of their essential oils. In this work is shown how the tissue culture technique has been used for the propagation of Mentha piperita, as its essential oil is widely used in the flavor and fragrance industry. Mints from different sources were studied, and evaluation of the yield and quality of the essential oil was carry out, before and after the micropropagation by plant tissue culture. Several basal mediums with different proportion of plant growth regulators and vitamins were tested in order to maximize the propagation results. The constituents of the essential oil were quantified by Gas Chromatography. Lin & Staba (1962 basal medium, supplemented with BAP, and some vitamins, was the best for mints species micropropagation. The yield and quality of essential oil produced by plant tissue culture and its mother plant were very similar.

  11. Antimicrobial chemical constituents from endophytic fungus Phomasp.

    Institute of Scientific and Technical Information of China (English)

    Hidayat Hussain; Siegfried Draeger; Barbara Schulz; Karsten Krohn; Ines Kock; Ahmed Al-Harrasi; Ahmed Al-Rawahi; Ghulam Abbas; Ivan R Green; Afzal Shah; Amin Badshah; Muhammad Saleem

    2014-01-01

    Objective:To evaluate the antimicrobial potential of different extracts of the endophytic fungus Phomasp. and the tentative identification of their active constituents.Methods:The extract and compounds were screened for antimicrobial activity using theAgarWellDiffusionMethod. Four compounds were purified using column chromatography and their structures were assigned using1H and13CNMR spectra,DEPT,2DCOSY,HMQC andHMBC experiments.Results:The ethyl acetate fraction ofPhomasp. showed good antifungal, antibacterial, and algicidal properties.One new dihydrofuran derivative, named phomafuranol(1), together with three known compounds, phomalacton(2),(3R)-5-hydroxymellein(3) and emodin(4) were isolated from the ethyl acetate fraction ofPhomasp.Preliminary studies indicated that phomalacton(2) displayed strong antibacterial, good antifungal and antialgal activities.Similarly(3R)-5-hydroxymellein (3) and emodin(4) showed good antifungal, antibacterial and algicidal properties.Conclusions:Antimicrobial activities of the ethyl acetate fraction of the endophytic fungusPhomasp. and isolated compounds clearly demonstrate thatPhomasp. and its active compounds represent a great potential for the food, cosmetic and pharmaceutical industries.

  12. [Chemical constituents of leaves of Psidium guajava].

    Science.gov (United States)

    Shao, Meng; Wang, Ying; Jian, Yu-Qing; Sun, Xue-Gang; Huang, Xiao-Jun; Zhang, Xiao-Qi; Ye, Wen-Cai

    2014-03-01

    To study the chemical constituents of the 95% ethanol extract of Psidium guajava. Compounds were separated by using a combination of various chromatographic methods including silica gel, D101 macroporous resin, ODS, Sephadex LH-20 and preparative HPLC. Their structures were elucidated by physicochemical properties and spectral data Eighteen compounds were isolated and identified as (+) -globulol (1), clovane-2beta, 9alpha-diol (2), 2beta-acetoxyclovan-9alpha-ol (3), (+) -caryolane-1 ,9beta-diol (4), ent-T-muurolol (5), clov-2-ene-9alpha-ol (6), isophytol (7), tamarixetin (8), gossypetin (9), quercetin (10), kaempferol (11), guajaverin (12), avicularin (13), chrysin 6-C-glucoside (14), 3'-O-methyl-3, 4-methylenedioxyellagic acid 4'-O-beta-D-glucopyranoside (15), p-hydroxy-benzoic acid (16), guavinoside A (17) and guavinoside B (18). Compounds 2-9 and 14-16 were isolated from this plant for the first time. The ethanol extract showed 61.3% inhibition against the proliferation of colon cancer cell line SW480.

  13. Antioxidant Constituents of Cotoneaster melanocarpus Lodd.

    Directory of Open Access Journals (Sweden)

    Adelheid H. Brantner

    2013-10-01

    Full Text Available The aim of this study was the evaluation of the antioxidant capacity of Cotoneaster melanocarpus Lodd. and the identification of antioxidant active constituents of this plant. C. melanocarpus Lodd. is a shrub indigenous to Mongolia and used in Traditional Mongolian Medicine as a styptic. Before extraction, the plant material was separated into three parts: young sterile shoots, older stems and leaves. All these parts were extracted with water, methanol, ethyl acetate, dichloromethane and hexane, successively. The methanolic extract of the sterile shoots showed the highest antioxidant activity in the DPPH (2,2-diphenyl-1-picrylhydrazyl radical scavenging assay (IC50 30.91 ± 2.97 µg/mL. This active extract was further analyzed with chromatographic methods. TLC fingerprinting and HPLC indicated the presence of the flavonol glycosides quercetin-3-O-rutinoside (rutin, quercetin-3-O-galactoside (hyperoside and quercetin-3-O-glucoside (isoquercetin, ursolic acid as well as chlorogenic acid, neochlorogenic acid and cryptochlorogenic acid. The findings were substantiated with LC-MS. All identified compounds have antioxidant properties and therefore contribute to the radical scavenging activity of the whole plant.

  14. Multi-Constituent Simulation of Thrombus Deposition.

    Science.gov (United States)

    Wu, Wei-Tao; Jamiolkowski, Megan A; Wagner, William R; Aubry, Nadine; Massoudi, Mehrdad; Antaki, James F

    2017-02-20

    In this paper, we present a spatio-temporal mathematical model for simulating the formation and growth of a thrombus. Blood is treated as a multi-constituent mixture comprised of a linear fluid phase and a thrombus (solid) phase. The transport and reactions of 10 chemical and biological species are incorporated using a system of coupled convection-reaction-diffusion (CRD) equations to represent three processes in thrombus formation: initiation, propagation and stabilization. Computational fluid dynamic (CFD) simulations using the libraries of OpenFOAM were performed for two illustrative benchmark problems: in vivo thrombus growth in an injured blood vessel and in vitro thrombus deposition in micro-channels (1.5 mm × 1.6 mm × 0.1 mm) with small crevices (125 μm × 75 μm and 125 μm × 137 μm). For both problems, the simulated thrombus deposition agreed very well with experimental observations, both spatially and temporally. Based on the success with these two benchmark problems, which have very different flow conditions and biological environments, we believe that the current model will provide useful insight into the genesis of thrombosis in blood-wetted devices, and provide a tool for the design of less thrombogenic devices.

  15. Multi-Constituent Simulation of Thrombus Deposition

    Science.gov (United States)

    Wu, Wei-Tao; Jamiolkowski, Megan A.; Wagner, William R.; Aubry, Nadine; Massoudi, Mehrdad; Antaki, James F.

    2017-02-01

    In this paper, we present a spatio-temporal mathematical model for simulating the formation and growth of a thrombus. Blood is treated as a multi-constituent mixture comprised of a linear fluid phase and a thrombus (solid) phase. The transport and reactions of 10 chemical and biological species are incorporated using a system of coupled convection-reaction-diffusion (CRD) equations to represent three processes in thrombus formation: initiation, propagation and stabilization. Computational fluid dynamic (CFD) simulations using the libraries of OpenFOAM were performed for two illustrative benchmark problems: in vivo thrombus growth in an injured blood vessel and in vitro thrombus deposition in micro-channels (1.5 mm × 1.6 mm × 0.1 mm) with small crevices (125 μm × 75 μm and 125 μm × 137 μm). For both problems, the simulated thrombus deposition agreed very well with experimental observations, both spatially and temporally. Based on the success with these two benchmark problems, which have very different flow conditions and biological environments, we believe that the current model will provide useful insight into the genesis of thrombosis in blood-wetted devices, and provide a tool for the design of less thrombogenic devices.

  16. System for measuring engine exhaust constituents

    International Nuclear Information System (INIS)

    Carduner, K.R.; Colvin, A.D.; Leong, D.Y.W.

    1992-01-01

    This patent describes a system for measuring an automotive engine exhaust constituent. It comprises: a meter for determining the mass of air flowing through the engine and for generating an engine airflow signal corresponding to the airflow; sample handling apparatus; diluent adding means; processor means. This patent also describes a method for using an analyzer to determine the amount of lubricating oil consumed by an automotive engine. It comprises: determining the amount of sulfur dioxide within the room air being drawn into the engine; maintaining a constant total flow comprised of a constant fraction of the engine's exhaust gas and a diluent gas through the analyzer, while: determining the amount of sulfur dioxide contained within the engine's exhaust, determining the amount of sulfur dioxide contained within the engine's exhaust, while operating the engine on room air; determining an efficiency factor for the analyzer; and using the efficiency factor and the concentration of sulfur in the engine oil and the amounts of sulfur dioxide determined in steps a and d to determine the amount of lubrication oil leaving the engine through its exhaust

  17. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    KAUST Repository

    Kerber, Rachel Nathaniel; Kermagoret, Anthony; Callens, Emmanuel; Florian, Pierre A.; Massiot, Dominique; Lesage, Anne; Copé ret, Christophe; Delbecq, Franç oise; Rozanska, Xavier; Sautet, Philippe

    2012-01-01

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  18. Nature and structure of aluminum surface sites grafted on silica from a combination of high-field aluminum-27 solid-state NMR spectroscopy and first-principles calculations

    KAUST Repository

    Kerber, Rachel Nathaniel

    2012-04-18

    The determination of the nature and structure of surface sites after chemical modification of large surface area oxides such as silica is a key point for many applications and challenging from a spectroscopic point of view. This has been, for instance, a long-standing problem for silica reacted with alkylaluminum compounds, a system typically studied as a model for a supported methylaluminoxane and aluminum cocatalyst. While 27Al solid-state NMR spectroscopy would be a method of choice, it has been difficult to apply this technique because of large quadrupolar broadenings. Here, from a combined use of the highest stable field NMR instruments (17.6, 20.0, and 23.5 T) and ultrafast magic angle spinning (>60 kHz), high-quality spectra were obtained, allowing isotropic chemical shifts, quadrupolar couplings, and asymmetric parameters to be extracted. Combined with first-principles calculations, these NMR signatures were then assigned to actual structures of surface aluminum sites. For silica (here SBA-15) reacted with triethylaluminum, the surface sites are in fact mainly dinuclear Al species, grafted on the silica surface via either two terminal or two bridging siloxy ligands. Tetrahedral sites, resulting from the incorporation of Al inside the silica matrix, are also seen as minor species. No evidence for putative tri-coordinated Al atoms has been found. © 2012 American Chemical Society.

  19. Reliability Calculations

    DEFF Research Database (Denmark)

    Petersen, Kurt Erling

    1986-01-01

    Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...

  20. Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, and DFT calculations of 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate

    Science.gov (United States)

    El Bakri, Youness; Anouar, El Hassane; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.

    2018-01-01

    Imidazopyrimidine derivatives are organic synthesized compounds with a pyrimido[1,2-a]benzimidazole as basic skeleton. They are known for their various biological properties and as an important class of compounds in medicinal chemistry. A new 1,4-dimethyl-2-oxo-pyrimido[1,2-a]benzimidazole hydrate derivative of the tilted group has been synthesized and characterized by spectroscopic techniques NMR and FT-IR; and by a single crystal X-ray diffraction. The X-ray results showed that the tricyclic core of the title compound, C12H11N3O·H2O, is almost planar. The molecules stack along the a-axis direction in head-to- tail fashion through π-stacking interactions involving all three rings. The stacks are tied together by direct Csbnd H⋯O hydrogen bonds and by Osbnd H⋯O, Osbnd N⋯N and Csbnd H⋯O hydrogen bonds with the lattice water. DFT calculations at B3LYP/6-311++G(d,p) in gas phase an polarizable continuum model have been carried out to predict the spectral and geometrical data of the tilted compound. The obtained results showed relatively good correlations between the predicted and experimental data with correlation coefficients higher than 98%.

  1. Screening and identification of potential bioactive constituents in a ...

    African Journals Online (AJOL)

    ... of lung cancer, liver cancer and digestive cancer. Materials and Methods: In this study, the potential bioactive constituents of SCP were isolated and identified by chromatographic and spectroscopic methods. The immunomodulatory and DPPH radical scavenging activities of the constituents were also evaluated in vitro.

  2. [Study on the chemical constituent from Buddleja purdomii].

    Science.gov (United States)

    Gao, Yan; Li, Chong; Zhang, Chengzhong; Xu, Yourui; Tao, Baoquan

    2004-05-01

    To study the chemical constituents from Buddleja purdomii W. W. Smith. The constituents were isolated and purified by various chromatographic methods and structurally identified by spectral analysis. 4 compounds were identified as vanillin (I), vanillic acid (II), acteoside (III), acteoside isomer (IV). All these compounds were obtained from this plant for the first time.

  3. [Study on the chemical constituents of Buddleja purdomii].

    Science.gov (United States)

    Zhang, Yinghua; Li, Chong; Zhang, Chengzhong; Tao, Baoquan

    2005-11-01

    To study the chemical constituents of Buddleja purdomii W. W Smith. The constituents were isolated and purified by various chromatographic methods and structurally identified by spectral analysis. 4 compounds were obtained as cryptomeridiol (I), aucubin (II), galactilol (III), daucosterol (IV). All these compounds are obtained from this plant for the first time.

  4. 40 CFR 264.342 - Principal organic hazardous constituents (POHCs).

    Science.gov (United States)

    2010-07-01

    ...) Principal Organic Hazardous Constituents (POHCs) in the waste feed must be treated to the extent required by... organic constituents in the waste and on their concentration or mass in the waste feed, considering the... (CONTINUED) SOLID WASTES (CONTINUED) STANDARDS FOR OWNERS AND OPERATORS OF HAZARDOUS WASTE TREATMENT, STORAGE...

  5. Volatile constituents of Glechoma hirsute Waldst. & Kit. and G ...

    African Journals Online (AJOL)

    The essential oils of two Glechoma species from Serbia have been analyzed by GC and GC/MS. Eighty eight and two hundred thirty eight constituents identified accounted for 90.6 and 86.6% of the total oils of G. hirsuta Waldst. & Kit. and G. hederacea L., respectively. In both oils the dominant constituent class was the ...

  6. Double parton correlations in Light-Front constituent quark models

    Directory of Open Access Journals (Sweden)

    Rinaldi Matteo

    2015-01-01

    Full Text Available Double parton distribution functions (dPDF represent a tool to explore the 3D proton structure. They can be measured in high energy proton-proton and proton nucleus collisions and encode information on how partons inside a proton are correlated among each other. dPFDs are studied here in the valence quark region, by means of a constituent quark model, where two particle correlations are present without any additional prescription. This framework allows to understand the dynamical origin of the correlations and to clarify which, among the features of the results, are model independent. Use will be made of a relativistic light-front scheme, able to overcome some drawbacks of the previous calculation. Transverse momentum correlations, due to the exact treatment of the boosts, are predicted and analyzed. The role of spin correlations is also shown. Due to the covariance of the approach, some symmetries of the dPDFs are seen unambigously. For the valence sector, also the study of the QCD evolution of the model results, which can be performed safely thanks to the property of good support, has been also completed.

  7. Bio-Functional Constituents from the Stems of Liriodendron tulipifera

    Directory of Open Access Journals (Sweden)

    Chung-Yi Chen

    2012-04-01

    Full Text Available Four known compounds have been isolated from the stems of Liriodendron tulipifera, and the structures of these pure constituents were determined using spectroscopic analysis. Isolated compounds were screened for free radical scavenging ability, metal chelating power assay and ferric reducing antioxidant power assay (FRAP. The anti-tyrosinase effects of L. tulipifera compounds were calculated the inhibition of hydroxylation of L-tyrosine to L-dopa according to an in vitro mushroom tyrosinase assay. The study also examined the bio-effects of the four compounds on the human melanoma A375.S2, and showed that liriodenine (1 and (--norglaucine (4 significantly inhibited the proliferation of melanoma cells in the cell viability assay. Wound healing results indicated that liriodenine (1, (--glaucine (3 and (--norglaucine (4 exerted anti-migration potential. Interestingly, (--glaucine (3, neither liriodenine (1 nor (--norglaucine (4 showed promising anti-migration potential without inducing significant cytotoxicity. Furthermore, a dramatically increased level of intracellular reactive oxygen species (ROS was detected from (--glaucine (3. The cell cycle assessment demonstrated a moderate G2/M accumulation by (--glaucine (3. The above results revealed the anti-cancer effects of L. tulipifera compounds, especially on the anti-migration ability indicating the promising chemopreventive agents to human skin melanoma cells.

  8. Aquatic photochemistry of sulfamethazine: multivariate effects of main water constituents and mechanisms.

    Science.gov (United States)

    Li, Yingjie; Liu, Xiangliang; Zhang, Biaojun; Zhao, Qun; Ning, Ping; Tian, Senlin

    2018-03-01

    The ubiquity of sulfonamides (SAs) in natural waters requires insight into their environmental fate for ecological risk assessment. Extensive studies focused on the effect of univariate water constituents on the photochemical fate of SAs, yet the multivariate effects of water constituents in environmentally relevant concentrations on SA photodegradation are poorly understood. Here, response surface methodology was employed to explore the integrative effects of main water constituents (dissolved organic matter (DOM), NO 3 - , HCO 3 - , Cu 2+ ) on the photodegradation of a representative SA (sulfamethazine). Results showed that besides single factors, interaction of factors also significantly impacted the photodegradation. Radical scavenging experiments indicated that triplet-excited DOM ( 3 DOM*) was responsible for the enhancing effect of DOM on the photodegradation. Additionally, DOM may also quench the 3 DOM*-mediated oxidation intermediate of sulfamethazine causing the inhibiting effect of DOM-DOM interaction. We also found that HCO 3 - was oxidized by triplet-excited sulfamethazine producing CO 3 ˙ - , and the high reactivity of CO 3 ˙ - with sulfamethazine (second-order rate constant 2.2 × 10 8 M -1 s -1 ) determined by laser flash photolysis revealed the enhancing photodegradation mechanism of HCO 3 - . This study is among the first attempts to probe the photodegradation of SAs considering the integrative effects of water constituents, which is important in accurate ecological risk assessment of organic pollutants in the aquatic environment.

  9. A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(2S) + NaH+(X2Σ+) → Na+(1S) + H2(X1Σg+) reaction

    Science.gov (United States)

    Yuan, Meiling; Li, Wentao; Yuan, Jiuchuang

    2018-05-01

    A new global potential energy surface (PES) of the NaH2+ system is constructed by fitting 27,621 ab initio energy points with the neural network method. The root mean square error of the new PES is only 4.1609 × 10-4 eV. Based on the new PES, dynamical calculations have been performed using the time-dependent quantum wave packet method. These results are then compared with the H(2S) + LiH+(X2Σ+) → Li+(1S) + H2(X1Σg+) reaction. The direct abstract mechanism is found to play an important role in the reaction because only forward scattering signals on the differential cross section results for all calculated collision energies.

  10. New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

    Science.gov (United States)

    Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

    2016-05-01

    We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

  11. KN interaction in a constituent quark model

    International Nuclear Information System (INIS)

    Labarsouque, J.; Leandri, J.; Silvestre Brac, B.

    1997-01-01

    The kaon-nucleon s-wave phase shift have been calculated in a quark potential model using the resonating group method. The Hill-Wheeler equation has been solved numerically without any parametrization of the KN relative wave-function. The I = 0 phase shift has been found in agreement with the experimental data. In the I = 1 channel too much repulsion has been obtained., probably due to the lack of medium-range boson exchange type attraction. In a second step, pion and sigma-type exchange have been incorporated in the calculation

  12. Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298K from Quantum Mechanics Free Energy Calculations with Explicit Water.

    Science.gov (United States)

    Cheng, Tao; Xiao, Hai; Goddard, William A

    2016-10-11

    Copper is the only elemental metal that reduces a significant fraction of CO 2 to hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product distributions are not known because it has not been possible to detect the reaction intermediates on the electrode surface experimentally, or carry out Quantum Mechanics (QM) calculations with a realistic description of the electrolyte (water). Here, we carry out Quantum Mechanics (QM) calculations with an explicit description of water on the Cu(100) surface (experimentally shown to be stable under CO2RR conditions) to examine the initial reaction pathways to form CO and formate (HCOO - ) from CO 2 through free energy calculations at 298K and pH 7. We find that CO formation proceeds from physisorbed CO 2 to chemisorbed CO 2 (*CO 2 δ- ), with a free energy barrier of ΔG ‡ =0.43 eV, the rate determining step (RDS). The subsequent barriers of protonating *CO 2 δ- to form COOH* and then dissociating COOH* to form *CO are 0.37 eV and 0.30 eV, respectively. HCOO - formation proceeds through a very different pathway in which physisorbed CO 2 reacts directly with a surface H* (along with electron transfer), leading to ΔG ‡ = 0.80 eV. Thus, the competition between CO formation and HCOO - formation occurs in the first electron transfer step. On Cu(100), the RDS for CO formation is lower, making CO the predominant product. Thus, to alter the product distribution we need to control this first step of CO 2 binding, which might involve alloying or changing the structure at the nanoscale.

  13. Theoretical Calculations of the Seasonal and Solar Activity Variations for Ionospheric Collision Frequency and Debye Length over Baghdad City

    Directory of Open Access Journals (Sweden)

    Ali Hussein Ni'ma

    2017-03-01

    Full Text Available In this study, two important ionospheric factors have been calculated, the collision frequency of electron and Deby length for a height range from 80 Km to a height approaching the maximum height of the F2 region of the ionosphere above the Earth's surface. Both above factors have been calculated for two different levels of solar activity and for two seasons (winter and summer. Also, six months were adopted for every level of solar activity and season. The estimation of collision frequency of electron is depends on the contribution of neutral constituents and ions. Three neutral atmospheric gases have been adopted to calculate the collision frequency, Molecular and atomic oxygen O2 and O respectively and molecular nitrogen N2, as well as the singly charged ions were taken into account in calculation.

  14. In-situ Kd values and geochemical behavior for inorganic and organic constituents of concern at the TNX Outfall Delta

    International Nuclear Information System (INIS)

    Kaplan, D.I.

    2000-01-01

    A series of tests were conducted to provide site-specific Kd values for constituents of concern at the TNX Outfall Delta Operable Unit. These Kd values can be used to calculate contaminant migration within the operable unit and are, at this time considered to be the most defensible values

  15. HIGH-RESOLUTION CALCULATION OF THE SOLAR GLOBAL CONVECTION WITH THE REDUCED SPEED OF SOUND TECHNIQUE. II. NEAR SURFACE SHEAR LAYER WITH THE ROTATION

    Energy Technology Data Exchange (ETDEWEB)

    Hotta, H.; Rempel, M. [High Altitude Observatory, National Center for Atmospheric Research, Boulder, CO (United States); Yokoyama, T., E-mail: hotta@ucar.edu [Department of Earth and Planetary Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2015-01-01

    We present a high-resolution, highly stratified numerical simulation of rotating thermal convection in a spherical shell. Our aim is to study in detail the processes that can maintain a near surface shear layer (NSSL) as inferred from helioseismology. Using the reduced speed of sound technique, we can extend our global convection simulation to 0.99 R {sub ☉} and include, near the top of our domain, small-scale convection with short timescales that is only weakly influenced by rotation. We find the formation of an NSSL preferentially in high latitudes in the depth range of r = 0.95-0.975 R {sub ☉}. The maintenance mechanisms are summarized as follows. Convection under the weak influence of rotation leads to Reynolds stresses that transport angular momentum radially inward in all latitudes. This leads to the formation of a strong poleward-directed meridional flow and an NSSL, which is balanced in the meridional plane by forces resulting from the 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 correlation of turbulent velocities. The origin of the required correlations depends to some degree on latitude. In high latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 is induced in the NSSL by the poleward meridional flow whose amplitude increases with the radius, while a negative correlation is generated by the Coriolis force in bulk of the convection zone. In low latitudes, a positive correlation 〈v{sub r}{sup ′}v{sub θ}{sup ′}〉 results from rotationally aligned convection cells ({sup b}anana cells{sup )}. The force caused by these Reynolds stresses is in balance with the Coriolis force in the NSSL.

  16. Study on adsorption of O{sub 2} on LaFe{sub 1-x}Mg{sub x}O{sub 3} (0 1 0) surface by density function theory calculation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xing, E-mail: liuxing0108@mail.sdu.edu.cn [Civil Engineer Department, Qingdao Technological University (Linyi), Easter Outer Ring Road 1, Linyi, 273400 (China); Cheng, Bin [Civil Engineer Department, Qingdao Technological University (Linyi), Easter Outer Ring Road 1, Linyi, 273400 (China); Hu, Jifan; Qin, Hongwei [State Key Laboratory of Crystal Material, Department of Physics, Shandong University, Hongjialou 5, Jinan, 250100 (China)

    2012-09-01

    Highlights: Black-Right-Pointing-Pointer Mg-doping can change the electronic properties of LaFeO{sub 3} (0 1 0) surface by decreasing the band gap. Black-Right-Pointing-Pointer The position and content of Mg-doping can both affect the ability to adsorb O{sub 2}. Black-Right-Pointing-Pointer The strong hybridization between O{sub 2} p and Fe d orbital is the origin of binding mechanism. - Abstract: The adsorption of O{sub 2} on the clean and Mg doped LaFeO{sub 3} (0 1 0) surface has been investigated using the density functional theory (DFT) method. Calculation results show that Mg-doping can change the electronic properties of LaFeO{sub 3} (0 1 0) surface by decreasing the band gap. When Mg ions were not on the first layer of the surface, with increasing Mg content the adsorption of O{sub 2} was enhanced. When Mg ions were on the first layer, the adsorption of O{sub 2} was weakened with the increase of Mg content. The analysis results of the DOS indicated that the Mg ion and adsorbed O{sub 2} had no strong hybridization, and the bonding mechanism was originated from the strong hybridization between the O p and Fe d orbital. Referring to all the calculation results, it was found that except for the increase of stability of oxygen adsorption, the Mg doping could not improve the sensitivity to O{sub 2}.

  17. Transformations of inorganic coal constituents in combustion systems

    Energy Technology Data Exchange (ETDEWEB)

    Helble, J.J. (ed.); Srinivasachar, S.; Wilemski, G.; Boni, A.A. (PSI Technology Co., Andover, MA (United States)); Kang, Shin-Gyoo; Sarofim, A.F.; Graham, K.A.; Beer, J.M. (Massachusetts Inst. of Tech., Cambridge, MA (United States)); Peterson, T.W.; Wendt, J.O.L.; Gallagher, N.B.; Bool, L. (Arizona Univ., Tucson, AZ (United States)); Huggins, F.E.; Huffman, G.P.; Shah, N.; Shah, A. (Kentucky Univ., Lexingt

    1992-11-01

    The inorganic constituents or ash contained in pulverized coal significantly increase the environmental and economic costs of coal utilization. For example, ash particles produced during combustion may deposit on heat transfer surfaces, decreasing heat transfer rates and increasing maintenance costs. The minimization of particulate emissions often requires the installation of cleanup devices such as electrostatic precipitators, also adding to the expense of coal utilization. Despite these costly problems, a comprehensive assessment of the ash formation and had never been attempted. At the start of this program, it was hypothesized that ash deposition and ash particle emissions both depended upon the size and chemical composition of individual ash particles. Questions such as: What determines the size of individual ash particles What determines their composition Whether or not particles deposit How combustion conditions, including reactor size, affect these processes remained to be answered. In this 6-year multidisciplinary study, these issues were addressed in detail. The ambitious overall goal was the development of a comprehensive model to predict the size and chemical composition distributions of ash produced during pulverized coal combustion. Results are described.

  18. Capturing optically important constituents and properties in a marine biogeochemical and ecosystem model

    Science.gov (United States)

    Dutkiewicz, S.; Hickman, A. E.; Jahn, O.; Gregg, W. W.; Mouw, C. B.; Follows, M. J.

    2015-07-01

    We present a numerical model of the ocean that couples a three-stream radiative transfer component with a marine biogeochemical-ecosystem component in a dynamic three-dimensional physical framework. The radiative transfer component resolves the penetration of spectral irradiance as it is absorbed and scattered within the water column. We explicitly include the effect of several optically important water constituents (different phytoplankton functional types; detrital particles; and coloured dissolved organic matter, CDOM). The model is evaluated against in situ-observed and satellite-derived products. In particular we compare to concurrently measured biogeochemical, ecosystem, and optical data along a meridional transect of the Atlantic Ocean. The simulation captures the patterns and magnitudes of these data, and estimates surface upwelling irradiance analogous to that observed by ocean colour satellite instruments. We find that incorporating the different optically important constituents explicitly and including spectral irradiance was crucial to capture the variability in the depth of the subsurface chlorophyll a (Chl a) maximum. We conduct a series of sensitivity experiments to demonstrate, globally, the relative importance of each of the water constituents, as well as the crucial feedbacks between the light field, the relative fitness of phytoplankton types, and the biogeochemistry of the ocean. CDOM has proportionally more importance at attenuating light at short wavelengths and in more productive waters, phytoplankton absorption is relatively more important at the subsurface Chl a maximum, and water molecules have the greatest contribution when concentrations of other constituents are low, such as in the oligotrophic gyres. Scattering had less effect on attenuation, but since it is important for the amount and type of upwelling irradiance, it is crucial for setting sea surface reflectance. Strikingly, sensitivity experiments in which absorption by any of the

  19. Observation of Atmospheric Constituents From Space

    Science.gov (United States)

    Burrows, J. P.

    Remote sensing of the atmosphere from space is a growing research field. Surprisingly but for good physical reasons, the mesosphere and stratosphere are easier to probe from space than the troposphere. GOME (Global Ozone Monitoring Experiment) and SCIAMACHY (Scanning Imaging absorption spectroMeter for Atmospheric CHartographY) are related European instruments, which were proposed and been designed to measure atmospheric constituents (gases, aerosols and clouds) by passive remote sensing of the up-welling solar radiation leaving atmosphere. GOME is a smaller version of SCIAMACHY and was launched as part of the core payload of the second European research satellite (ERS-2) on the 20th April 1995. GOME comprises four spectral channels and measures simultaneously the earthshine radiance or solar extra terrestrial irradiance between 240 and 790 nm. Inversion of GOME measurements using the DOAS (Differential Optical Absorption Spectroscopy) yields the total column of trace gases (e.g. O3, NO2, HCHO, BrO and OClO). Application of the FURM (Full Retrieval Method) enables the profiles of O3 to be retrieved. One of the important achievements of GOME has been the separation of tropopsheirc columns of trace gases using TEM (Tropospheric Excess Method). SCIAMACHY has been developed as Germa n, Dutch and Belgian contribution to ENVISAT. It has significantly enhanced capability compared to GOME, measuring a larger spectral range, 220-2380 nm, and observing in alternate nadir and limb modes as well as solar and lunar occultation. ENVISAT is to be launched into a sun synchronous polar orbit, having an equator crossing time of 10.00 a.m. at the beginning of March 2002. SCIAMACHY is thereby able to measure many more species and vertical profiles than GOME. This facilitates improved tropospheric retrievals. Finally GeoTROPE (Geostationary TROPospheric Explorer) is a new mission, which is proposed for launch within the ESA Earth Explorer Opportunity Mission. It comprises two national

  20. Constituent concentrations, loads, and yields to Beaver Lake, Arkansas, water years 1999-2008

    Science.gov (United States)

    Bolyard, Susan E.; De Lanois, Jeanne L.; Green, W. Reed

    2010-01-01

    Beaver Lake is a large, deep-storage reservoir used as a drinking-water supply and considered a primary watershed of concern in the State of Arkansas. As such, information is needed to assess water quality, especially nutrient enrichment, nutrient-algal relations, turbidity, and sediment issues within the reservoir system. Water-quality samples were collected at three main inflows to Beaver Lake: the White River near Fayetteville, Richland Creek at Goshen, and War Eagle Creek near Hindsville. Water-quality samples collected over the period represented different flow conditions (from low to high). Constituent concentrations, flow-weighted concentrations, loads, and yields from White River, Richland Creek, and War Eagle Creek to Beaver Lake for water years 1999-2008 were documented for this report. Constituents include total ammonia plus organic nitrogen, dissolved nitrite plus nitrate nitrogen, dissolved orthophosphorus (soluble reactive phosphorus), total phosphorus, total nitrogen, dissolved organic carbon, total organic carbon, and suspended sediment. Linear regression models developed by computer program S-LOADEST were used to estimate loads for each constituent for the 10-year period at each station. Constituent yields and flow-weighted concentrations for each of the three stations were calculated for the study. Constituent concentrations and loads and yields varied with time and varied among the three tributaries contributing to Beaver Lake. These differences can result from differences in precipitation, land use, contributions of nutrients from point sources, and variations in basin size. Load and yield estimates varied yearly during the study period, water years 1999-2008, with the least nutrient and sediment load and yields generally occurring in water year 2006, and the greatest occurring in water year 2008, during a year with record amounts of precipitation. Flow-weighted concentrations of most constituents were greatest at War Eagle Creek near Hindsville

  1. Effects of the cellulose, xylan and lignin constituents on biomass pyrolysis characteristics and bio-oil composition using the Simplex Lattice Mixture Design method

    International Nuclear Information System (INIS)

    Fan, Yongsheng; Cai, Yixi; Li, Xiaohua; Jiao, Lihua; Xia, Jisheng; Deng, Xiuli

    2017-01-01

    Highlights: • Simplex Lattice Mixture Design was firstly applied to study biomass pyrolysis process. • Interactions between the constituents had effects on the biomass pyrolysis behavior. • Biomass pyrolysis behavior can be predicted based on the ratios of three constituents. • Bio-oil composition was affected by the constituents and their pyrolysis products. - Abstract: In order to clarify the relationships between biomass pyrolysis mechanism and its main constituents. The effects of main constituents on biomass pyrolysis characteristics were firstly determined by thermo-gravimetric analysis based on the Simplex Lattice Mixture Design to investigate that whether the prediction of the pyrolysis behavior of a certain lignocellulosic biomass is possible when its main constituent contents are known. The results showed that there are constituent interactions in the pyrolysis process, which can be intuitively reflected through the change laws of kinetics parameters. The mathematical models for calculating kinetics values were established, and the models were proved to be valid for predicting lignocellulosic biomass pyrolysis behavior. In addition, the effects of biomass constituents on bio-oil compositions were explored by subsequent vacuum pyrolysis experiments. The xylan pyrolysis had a certain inhibitory effect on the pyrolysis of cellulose, and the pyrolysis products of lignin might promote the further decomposition of sugars from cellulose pyrolysis, while the interaction between xylan and lignin had a little effect on the bio-oil composition.

  2. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

    Science.gov (United States)

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

    2013-07-14

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  3. Generalization of experimental data and development of recommendations for calculating heat transfer of a staggered tube bank with helical and ring extended-surface tubes in a perpendicular gas stream (for new formulation of standard method for boiler heat analyses)

    Energy Technology Data Exchange (ETDEWEB)

    Fomina, V N; Titova, E Ya; Migai, V K; Bystrov, P G; Pis' mennyi, E N [Vsesoyuznyi Teplotekhnicheskii Institut (USSR)

    1991-06-01

    Comparatively evaluates methods for determination of optimum design of extended-surface tubes used in water walls of boilers fired with coal and other fuels in commercial power plants in the USSR. The standard calculation methods introduced in 1973 and other methods developed and tested by individual research institutes of the USSR are described. New and original formulae based on the results of physical and mathematical modeling are evaluated. Heat transfer from flue gases to water walls is analyzed. Arrangement of tube banks, design of extended-surface tubes and other factors that influence heat transfer are considered. Evaluations show that from among the analyzed calculation methods the method developed by the KPI institute is superior to others (it is most accurate and universal). Investigations show that the coefficient of thermal efficiency of the economizers (1st and 2nd stage) of boilers fired with coal amounts to about 0.85. The coefficient considers effects of buildup on the economizer tubes. Use of the method is explained on example of boilers fired with black coal from the Ehkibastuz. 13 refs.

  4. Constituent-level pile-up mitigation techniques in ATLAS

    CERN Document Server

    The ATLAS collaboration

    2017-01-01

    Pile-up of simultaneous proton-proton collisions at the LHC has a significant impact on jet reconstruction. In this note the performance of several pile-up mitigation techniques is evaluated in detailed simulations of the ATLAS experiment. Four algorithms that act on the jet-constituent level are evaluated: SoftKiller, the cluster vertex fraction algorithm and Voronoi and constituent subtraction. We find that application of these constituent-level algorithms improves the resolution of low-transverse-momentum jets. The improvement is significant for collisions with 80-200 simultaneous proton-proton collisions envisaged in future runs of the LHC.

  5. Analysis of chemical constituents in medicinal plants of selected ...

    African Journals Online (AJOL)

    Analysis of chemical constituents in medicinal plants of selected districts of Pakhtoonkhwa, Pakistan. I Hussain, R Ullah, J Khan, N Khan, M Zahoor, N Ullah, MuR Khattak, FA Khan, A Baseer, M Khurram ...

  6. hispidulin and other constituents of scoparia dulcis linn

    African Journals Online (AJOL)

    Administrator

    HIV. INTRODUCTION. Scoparia dulcis Linn. (Scrophulariaceae) has been extensively studied for its flavone and terpene constituents (Ahmed et al., 1990, Ah- san et al., 2003, Chen et al., 1976, Hayashi et al., 1987, 1987b, 1988, 1990, 1991, ...

  7. anti-inflammatory and analgesic activities: chemical constituents of ...

    African Journals Online (AJOL)

    a

    *Corresponding author. E-mail: bedisag@yahoo.fr. ANTI-INFLAMMATORY AND ANALGESIC ACTIVITIES: CHEMICAL CONSTITUENTS OF ESSENTIAL OILS OF OCIMUM GRATISSIMUM,. EUCALYPTUS CITRIODORA AND CYMBOPOGON GIGANTEUS INHIBITED. LIPOXYGENASE L-1 AND CYCLOOXYGENASE OF ...

  8. Volatile constituents from Samanae saman (Jacq.) Merr. Fabaceae

    African Journals Online (AJOL)

    AJB SERVER

    2006-10-16

    Oct 16, 2006 ... Key words: Samanae saman, Fabaceae, volatile oil, fatty acids, terpenoids, palmitic acid, 1,8-cineole. .... Gas chromatography – mass spectrometry analyses (GC/MS) ... this study, is an important constituent of most vegetable.

  9. Tabanone a new phytotoxic constituent of cogongrass (Imperta culindrica)

    Science.gov (United States)

    Cogongrass [Imperata cylindrica (L.) Beauv.] is a troublesome invasive weedy species with reported allelopathic properties. The phytotoxicity of different constituents isolated from roots and aerial parts of this species was evaluated on Lactuca sativa and Agrostis stolonifera. No significant phytot...

  10. Pyrrolizidine Alkaloids: Testing for Toxic Constituents of Comfrey.

    Science.gov (United States)

    Vollmer, John J.; And Others

    1987-01-01

    Discusses the possibilities of toxins present in medicinal herbs. Describes an experiment in which toxic constituents can be selectively detected by thin-layer chromatography and NMR spectroscopy. (TW)

  11. Do quarks play an explicit role as nuclear constituents ?

    International Nuclear Information System (INIS)

    Yamazaki, Toshimitsu.

    1986-10-01

    Experimental signatures for explicit roles of quarks as nuclear constituents are looked for. It is stressed that hyperons in nuclei may reveal unique information on nuclear interior and possible quark deconfinement. Future directions of hypernuclear spectroscopy are discussed. (author)

  12. [Studies on the chemical constituents of Buddleja albiflora (II)].

    Science.gov (United States)

    Zhang, Hai-Ping; Tao, Liang

    2010-06-01

    To study the chemical constituents of Buddleja albiflora. The constituents were isolated by column chromatography and their structures were elucidated by spectroscopic analyses. seven compounds were isolated and identified as aucubin (1), catalpol (2), acteoside (3), martynoside (4), ursolicacid (5), daucosterol (6), beta-sitosterol-3-0-beta-D-(6'-0-palmitate) glucopyranosisde (7). All these compounds are obtained from Buddleja albiflora for the first time.

  13. [Studies on the chemical constituents of Portulaca oleracea].

    Science.gov (United States)

    Liu, Ce-jia; Liu, Dian-yu; Xiang, Lan; Zhou, Wen; Shao, Ning-ning

    2009-11-01

    To study the chemical constituents of Portulaca oleracea. The constituents were isolated by column chromatography and identified on the basis of physicochemical and spectral data. Five compounds were isolated from 70% ethanol extract of this plant and their structures were elucidated as cyclo (Phe-Ile) (1), cycle (Tyr-Ala) (2), adenine (3), friedelin (4) and isoselachoceric acid (5). Compounds 1-5 are isolated from Portulaca oleracea for the first time.

  14. Products of Irreducible Characters Having Complex-Valued Constituents

    Directory of Open Access Journals (Sweden)

    Lisa R. Hendrixson

    2017-06-01

    Full Text Available First, we prove that when a finite solvable group $G$ has a faithful irreducible character $\\chi$ such that $\\chi\\overline{\\chi}$ has two irreducible constituents, both must be real-valued. Then, we study the situation where $\\chi\\overline{\\chi}$ has exactly three distinct nonprincipal irreducible constituents, two of which are complex conjugates. In this case, we prove that $G$ has derived length bounded above by $6$.

  15. Coating with luminal gut-constituents alters adherence of nanoparticles to intestinal epithelial cells

    Directory of Open Access Journals (Sweden)

    Heike Sinnecker

    2014-12-01

    Full Text Available Background: Anthropogenic nanoparticles (NPs have found their way into many goods of everyday life. Inhalation, ingestion and skin contact are potential routes for NPs to enter the body. In particular the digestive tract with its huge absorptive surface area provides a prime gateway for NP uptake. Considering that NPs are covered by luminal gut-constituents en route through the gastrointestinal tract, we wanted to know if such modifications have an influence on the interaction between NPs and enterocytes.Results: We investigated the consequences of a treatment with various luminal gut-constituents on the adherence of nanoparticles to intestinal epithelial cells. Carboxylated polystyrene particles 20, 100 and 200 nm in size represented our anthropogenic NPs, and differentiated Caco-2 cells served as model for mature enterocytes of the small intestine. Pretreatment with the proteins BSA and casein consistently reduced the adherence of all NPs to the cultured enterocytes, while incubation of NPs with meat extract had no obvious effect on particle adherence. In contrast, contact with intestinal fluid appeared to increase the particle-cell interaction of 20 and 100 nm NPs.Conclusion: Luminal gut-constituents may both attenuate and augment the adherence of NPs to cell surfaces. These effects appear to be dependent on the particle size as well as on the type of interacting protein. While some proteins will rather passivate particles towards cell attachment, possibly by increasing colloid stability or camouflaging attachment sites, certain components of intestinal fluid are capable to modify particle surfaces in such a way that interactions with cellular surface structures result in an increased binding.

  16. X-Ray Fluorescence Determination of the Surface Density of Chromium Nanolayers

    Science.gov (United States)

    Mashin, N. I.; Chernjaeva, E. A.; Tumanova, A. N.; Ershov, A. A.

    2014-01-01

    An auxiliary system consisting of thin-film layers of chromium deposited on a polymer film substrate is used to construct calibration curves for the relative intensities of the K α lines of chromium on bulk substrates of different elements as functions of the chromium surface density in the reference samples. Correction coefficients are calculated to take into account the absorption of primary radiation from an x-ray tube and analytical lines of the constituent elements of the substrate. A method is developed for determining the surface density of thin films of chromium when test and calibration samples are deposited on substrates of different materials.

  17. The cellular approach to band structure calculations

    International Nuclear Information System (INIS)

    Verwoerd, W.S.

    1982-01-01

    A short introduction to the cellular approach in band structure calculations is given. The linear cellular approach and its potantial applicability in surface structure calculations is given some consideration in particular

  18. Brain correlates of constituent structure in sign language comprehension.

    Science.gov (United States)

    Moreno, Antonio; Limousin, Fanny; Dehaene, Stanislas; Pallier, Christophe

    2018-02-15

    During sentence processing, areas of the left superior temporal sulcus, inferior frontal gyrus and left basal ganglia exhibit a systematic increase in brain activity as a function of constituent size, suggesting their involvement in the computation of syntactic and semantic structures. Here, we asked whether these areas play a universal role in language and therefore contribute to the processing of non-spoken sign language. Congenitally deaf adults who acquired French sign language as a first language and written French as a second language were scanned while watching sequences of signs in which the size of syntactic constituents was manipulated. An effect of constituent size was found in the basal ganglia, including the head of the caudate and the putamen. A smaller effect was also detected in temporal and frontal regions previously shown to be sensitive to constituent size in written language in hearing French subjects (Pallier et al., 2011). When the deaf participants read sentences versus word lists, the same network of language areas was observed. While reading and sign language processing yielded identical effects of linguistic structure in the basal ganglia, the effect of structure was stronger in all cortical language areas for written language relative to sign language. Furthermore, cortical activity was partially modulated by age of acquisition and reading proficiency. Our results stress the important role of the basal ganglia, within the language network, in the representation of the constituent structure of language, regardless of the input modality. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Handbook for the calculation of reactor protections; Formulaire sur le calcul de la protection des reacteurs

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1963-07-01

    This note constitutes the first edition of a Handbook for the calculation of reactor protections. This handbook makes it possible to calculate simply the different neutron and gamma fluxes and consequently, to fix the minimum quantities of materials necessary under general safety conditions both for the personnel and for the installations. It contains a certain amount of nuclear data, calculation methods, and constants corresponding to the present state of our knowledge. (authors) [French] Cette note constitue la premiere edition du 'Formulaire sur le calcul de la protection des reacteurs'. Ce formulaire permet de calculer de facon simple les difterents flux de neutrons et de gamma et, par suite, de fixer les quantites minima de materiaux a utiliser pour que les conditions generales de securite soient respectees, tant pour le personnel que pour les installations. Il contient un certain nombre de donnees nucleaires, de methodes de calcul et de constantes correspondant a l'etat actuel de nos connaissances. (auteurs)

  20. [Chemical Constituents in hypoglycemic active fraction of Celastrus orbiculatus leaf].

    Science.gov (United States)

    Yu, Xiao-xia; Zhang, Ting-ting; Wang, Ding-yong

    2014-06-01

    To study the chemical constituents in the hypoglycemic active fraction of Celastrus orbiculatus leaf. The constituents were separated and purified by column chromatography and thin layer chromatography, and their structures were elucidated by IR, MS and NMR. Seven compounds were isolated from the active fraction of Celastnrus orbiculatus, which identified as kaempferol( 1) ,quercetin(2), kaempferol-7-0-α-L-rhamnoside (3), kaempferol-3,7-di-O-α-L-rhamnoside (4) , quercetin-3-0-β-D-glucoside(5), myricetrin(6) and kaempferol-3-0-rutinoside(7). Chemical constituents in the hypoglycemic active fraction of Celastrus orbiculatus leaf are reported for the first time,and compounds 5,6 and 7 are firstly obtained from this plant.

  1. Methods of using adsorption media for separating or removing constituents

    Science.gov (United States)

    Tranter, Troy J [Idaho Falls, ID; Herbst, R Scott [Idaho Falls, ID; Mann, Nicholas R [Blackfoot, ID; Todd, Terry A [Aberdeen, ID

    2011-10-25

    Methods of using an adsorption medium to remove at least one constituent from a feed stream. The method comprises contacting an adsorption medium with a feed stream comprising at least one constituent and removing the at least one constituent from the feed stream. The adsorption medium comprises a polyacrylonitrile (PAN) matrix and at least one metal hydroxide homogenously dispersed therein. The adsorption medium may comprise from approximately 15 wt % to approximately 90 wt % of the PAN and from approximately 10 wt % to approximately 85 wt % of the at least one metal hydroxide. The at least one metal hydroxide may be selected from the group consisting of ferric hydroxide, zirconium hydroxide, lanthanum hydroxide, cerium hydroxide, titanium hydroxide, copper hydroxide, antimony hydroxide, and molybdenum hydroxide.

  2. Towards Verification of Constituent Systems through Automated Proof

    DEFF Research Database (Denmark)

    Couto, Luis Diogo Monteiro Duarte; Foster, Simon; Payne, R

    2014-01-01

    This paper explores verification of constituent systems within the context of the Symphony tool platform for Systems of Systems (SoS). Our SoS modelling language, CML, supports various contractual specification elements, such as state invariants and operation preconditions, which can be used...... to specify contractual obligations on the constituent systems of a SoS. To support verification of these obligations we have developed a proof obligation generator and theorem prover plugin for Symphony. The latter uses the Isabelle/HOL theorem prover to automatically discharge the proof obligations arising...... from a CML model. Our hope is that the resulting proofs can then be used to formally verify the conformance of each constituent system, which is turn would result in a dependable SoS....

  3. A risk assessment approach to identifying constituents in oilfield produced water for treatment prior to beneficial use.

    Science.gov (United States)

    Horner, Jennifer E; Castle, James W; Rodgers, John H

    2011-05-01

    A risk assessment approach incorporating exposure pathways and calculated risk quotients was applied to identifying constituents requiring treatment prior to beneficial use of oilfield produced water (OPW). In this study, risk quotients are ratios of constituent concentrations in soil or water to guideline concentrations for no adverse effects to receptors. The risk assessment approach is illustrated by an example of an oilfield water produced from non-marine geologic strata of a rift basin in sub-Saharan Africa. The OPW studied has the following characteristics: 704-1370 mg L(-1) total dissolved solids (TDS), 45-48 mg L(-1) chloride, and 103.8 mg L(-1) oil and grease. Exposure pathways of constituents in OPW used for irrigation include: ingestion of plant tissue, ingestion and direct contact of irrigated soil by livestock, inhalation of aerosols or volatilized constituents, and ingestion of OPW directly by livestock. Applying risk quotient methods for constituents in soil and water, constituents of concern (COCs) identified for irrigation and livestock watering using the OPW studied include: iron (Fe), manganese (Mn), nickel (Ni), zinc (Zn), and oil and grease. Approximately 165,000 barrels d(-1) (26,233 m(3) d(-1)) of OPW from the study site are available for use. Identification of COCs and consideration of water quantity allows for development of reliable treatment design criteria to ensure effective and consistent treatment is achieved to meet guideline levels required for irrigation, livestock watering, or other uses. This study illustrates the utility of risk assessment for identifying the COCs in OPW for treatment, the level of treatment required, and viable options for use of the treated water. Copyright © 2011 Elsevier Inc. All rights reserved.

  4. Updates to Constituent Subtraction in Heavy Ions at CMS

    CERN Document Server

    CMS Collaboration

    2018-01-01

    The latest upgrades and performance of constituent subtraction in 5.02 TeV PbPb collisions is presented. The constituent subtraction is extended through the full tracker acceptance, increasing the rapidity reach of correctly subtracted jets. A modulation in azimuthal angle is added to the subtraction, accounting for flow on an event-by-event basis and improving jet energy resolution. Closure of jet energy scale after corrections and jet energy resolution is shown for R=0.4 and R=0.8 jets, the latter for the first time in CMS Heavy-Ions.

  5. [Chemical constituents of the roots of Vaccinium bracteatum].

    Science.gov (United States)

    Lv, Xiao-Lan; Mai, Xi; Guo, Hui; Lai, Xiao-Ping

    2012-06-01

    To study the chemical constituents of the roots of Vaccinium bracteatum. The constituents were separated and purified with chromatographic methods (including silica gel, Sephadex LH-20 and RP-18 column chromatography), and their structures were determined by spectroscopic methods (including MS, 1H-NMR and 13C-NMR). 10 compounds were isolated from the roots of Vaccinium bracteatu and were elucidated as chlorogenic acid (1), pinoresinol (2), ferulic acid (3), kaempferol (4), trans-caffeic acid (5), beta-sitosterol (6), quercetin (7), oleanolic acid (8), apigenin (9) and luteolin (10). Compounds 1 -3 are obtained from this plant for the first time.

  6. [Study on the chemical constituents of Buddleja davidii].

    Science.gov (United States)

    Peng, Xue-Jing; Zeng, Yong; Luo, Jian-Jun; Chang, Xiao-Li; Xie, Qin-Jian; Wang, Ting; Li, Chong; Zhao, Lei

    2012-12-01

    To study the chemical constituents of Buddleja davidii. The constituents were isolated and purified by silica gel column chromatography, polyamide column chromatography and macroporous adsorption resin and their structures were identified by spectroscopic analysis. Eight compounds were elucidated as : Cranioside A (1), Eutigoside A (2), 1-O-4-Dimethoxyphenylethyl-4-O-3,4-dimethoxyphenylethy-beta-D-glucopyranoside (3), Isomartynoside (4'), 4"-O-Acetylmartynoside (5), Stigmasterol glueoside (6), beta-Sitosterol (7), Daucosterol (8). All these compounds are obtained from this plant for the first time.

  7. The Chemical Constituents and Pharmacological Actions of Cordyceps sinensis

    Science.gov (United States)

    Liu, Yi; Wang, Jihui; Wang, Wei; Zhang, Hanyue; Zhang, Xuelan; Han, Chunchao

    2015-01-01

    Cordyceps sinensis, also called DongChongXiaCao (winter worm, summer grass) in Chinese, is becoming increasingly popular and important in the public and scientific communities. This study summarizes the chemical constituents and their corresponding pharmacological actions of Cordyceps sinensis. Many bioactive components of Cordyceps sinensis have been extracted including nucleoside, polysaccharide, sterol, protein, amino acid, and polypeptide. In addition, these constituents' corresponding pharmacological actions were also shown in the study such as anti-inflammatory, antioxidant, antitumour, antiapoptosis, and immunomodulatory actions. Therefore can use different effects of C. sinensis against different diseases and provide reference for the study of Cordyceps sinensis in the future. PMID:25960753

  8. The integration of the Constituent Congress in 1917

    Directory of Open Access Journals (Sweden)

    Juan Bernardino Sánchez Aguilar

    2017-01-01

    Full Text Available This paper offers a new perspective around the perception of political legitimacy held by the representatives to one of the most emblematic assemblies in Mexico. Reviewing the credentials of the Querétaro Constituent Congress allows us to observe the first internal disputes within constitutionalism, since plenty has been said about the enactment of the Political Constitution of the Mexican United States, whereas the legislative sessions that gave rise to it are not studied enough.  By presenting the chiaroscuros of the constituent parliamentary work, particularly during the first days of the electoral college, this article aims to complement the existing enormous historiographic production on this Congress.

  9. Numerical Solutions of One Reduced Bethe-Salpeter Equation for the Coulombic Bound States Composed of Virtual Constituents

    Science.gov (United States)

    Chen, Jiao-Kai

    2018-04-01

    We present one reduction of the Bethe-Salpeter equation for the bound states composed of two off-mass-shell constituents. Both the relativistic effects and the virtuality effects can be considered in the obtained spinless virtuality distribution equation. The eigenvalues of the spinless virtuality distribution equation are perturbatively calculated and the bound states e+e-, μ+μ-, τ+τ-, μ+e-, and τ+e- are discussed.

  10. Temporal trends in water-quality constituent concentrations and annual loads of chemical constituents in Michigan watersheds, 1998–2013

    Science.gov (United States)

    Hoard, Christopher J.; Fogarty, Lisa R.; Duris, Joseph W.

    2018-02-21

    In 1998, the Michigan Department of Environmental Quality and the U.S. Geological Survey began the Water Chemistry Monitoring Program for select streams in the State of Michigan. Objectives of this program were to provide assistance with (1) statewide water-quality assessments, (2) the National Pollutant Discharge Elimination System permitting process, and (3) water-resource management decisions. As part of this program, water-quality data collected from 1998 to 2013 were analyzed to identify potential trends for select constituents that were sampled. Sixteen water-quality constituents were analyzed at 32 stations throughout Michigan. Trend analysis on the various water-quality data was done using either the uncensored Seasonal Kendall test or through Tobit regression. In total, 79 trends were detected in the constituents analyzed for 32 river stations sampled for the study period—53 downward trends and 26 upward trends were detected. The most prevalent trend detected throughout the State was for ammonia, with 11 downward trends and 1 upward trend estimated.In addition to trends, constituent loads were estimated for 31 stations from 2002 to 2013 for stations that were sampled 12 times per year. Loads were computed using the Autobeale load computation program, which used the Beale ratio estimator approach to estimate an annual load. Constituent loads were the largest in large watershed streams with the highest annual flows such as the Saginaw and Grand Rivers. Likewise, constituent loads were the smallest in smaller tributaries that were sampled as part of this program such as the Boardman and Thunder Bay Rivers.

  11. Three-body calculation of Be double-hypernuclei

    Indian Academy of Sciences (India)

    Energy levels and bond energy of the double- hypernucleus are calculated by considering two- and three-cluster interactions. Interactions between constituent particles are contact interactions for reproducing the low binding energy of nuclei. The effective action is constructed to involve three-body forces. In this paper ...

  12. Constituent quark mass and nucleon properties in nuclei

    International Nuclear Information System (INIS)

    Beyer, M.; Singh, S.K.

    1986-01-01

    It is shown that the Nolen-Schiffer anomaly, the quenching of gsub(A) and the increase in some electromagnetic properties of nucleons in nuclei can all be explained qualitatively in a constituent quark model if the quark mass is assumed to depend on its confinement size. (author)

  13. Significance of high energy spin effects in constituent pictures

    International Nuclear Information System (INIS)

    Chen, C.K.

    1977-01-01

    The spin information about high energy hadronic reactions is important for further understanding of the nature and the behavior of hadronic constituents. The usefulness of the information is discussed in the cases of dilepton production from hadronic collisions, large P/sub T/ inclusive and elastic scatterings, and small angle elastic scattering and quantum number exchanged reactions

  14. Tensor Susceptibilities of the Vacuum from Constituent Quarks

    International Nuclear Information System (INIS)

    Broniowski, W.; Polyakov, M.; Goeke, K.; Hyun-Chul Kim

    1998-01-01

    We show that the constituent quark model leads to simple expression for the isoscalar and isovector tensor susceptibilities of the vacuum. The found values are negative and of magnitude compatible with QCD-sum-rule parametrizations of spectral densities in appropriate L=1-meson channels. (author)

  15. Charge radii of octet and decuplet baryons in chiral constituent ...

    Indian Academy of Sciences (India)

    in electron–baryon scattering experiments [4,5] giving rp = 0.877 ± 0.007 fm ... breaking of the SU(3) symmetry and a non-vanishing neutron charge mean square radius ... QCD Lagrangian is not invariant under the chiral transformation. ... of a constituent quark GBs [34–37], successfully explains the 'proton spin problem'.

  16. Tensor Susceptibilities of the Vacuum from Constituent Quarks

    Energy Technology Data Exchange (ETDEWEB)

    Broniowski, W [The H. Niewodniczanski Institute of Nuclear Physics, Cracow (Poland); Polyakov, M; Goeke, K [Institute for Theoretical Physics II, Ruhr-Universitaet-Bochum, Bochum (Germany); Kim, Hyun-Chul [Pusan National University, Department of Physics, Pusan (Korea, Republic of)

    1998-05-15

    We show that the constituent quark model leads to simple expression for the isoscalar and isovector tensor susceptibilities of the vacuum. The found values are negative and of magnitude compatible with QCD-sum-rule parametrizations of spectral densities in appropriate L=1-meson channels. (author)

  17. Scattering Phase Functions of Constituents of Mineral Dust Aerosols ...

    African Journals Online (AJOL)

    ... Montmorillonte, Hematite, Calcite and Quartz. The behaviour of these constituents as observed by their phase functions provide information on the optical properties and radiative effects of the mineral dust types and is therefore useful on regional and global scales in assessing radiative impacts of dust outbreak events.

  18. Exploring basic biochemical constituents in the body tissues of ...

    African Journals Online (AJOL)

    Feeding regime did not influence susceptibility to mass loss during export. Animal age influenced the biochemical composition and export performance of abalone. Keywords: abalone; aquaculture; feeds; Haliotis midae; live export; mass loss; tissue biochemical constituents. African Journal of Marine Science 2010, 32(1): ...

  19. Chemical composition of volatile constituents from the leaves of Aloe ...

    African Journals Online (AJOL)

    AJB SERVER

    2006-09-18

    Sep 18, 2006 ... very helpful enzymes, saponins, hormones and amino acids which can be absorbed into the human skin. One of the constituents of the Aloe pith is ... higher than green tea and grape seed extracts, respectively. It is also well ...

  20. Characterization of Formation Water Constituents and the Effect of ...

    African Journals Online (AJOL)

    Michael Horsfall

    ABSTRACT: The research work examined the constituents of formation water and fresh water dilution effects from a land location in the Niger Delta Area of Nigeria. Some selected physicochemical and microbiological analyses were determined at ambient temperature (82oF) and formation temperature (185oF). Analysis of ...

  1. Erythrocyte indices and serum biochemical constituents of broiler ...

    African Journals Online (AJOL)

    One hundred and twenty (120) four weeks old Ross breed broiler finisher birds were used to study the effect of feeding maggot meal as a replacement for fish meal on erythrocyte indices and serum biochemical constituents. The birds were divided into 5 treatment groups identified as T1, T2, T3 , T4 and T5 with 24 birds per ...

  2. Constituent Aspects of Workplace Guidance in Secondary VET

    Science.gov (United States)

    Swager, Robert; Klarus, Ruud; van Merriënboer, Jeroen J. G.; Nieuwenhuis, Loek F. M.

    2015-01-01

    Purpose: This paper aims to present an integrated model of workplace guidance to enhance awareness of what constitutes good guidance, to improve workplace guidance practices in vocational education and training. Design/methodology/approach: To identify constituent aspects of workplace guidance, a systematic search of Web of Science was conducted,…

  3. Anti- toxoplasma gondii activity of constituents from Balsamocitrus ...

    African Journals Online (AJOL)

    Isolation, characterization and anti-Toxoplasma gondii activity of constituents from the CH2Cl2/MeOH (1/1) extract of the roots of the cameroonian plant Balsamocitrus camerunensis L. were investigated in this study. Four known coumarins derivatives were isolated, namely, marmin (1), imperatorin (2), xanthoxyletin (3), ...

  4. Cytotoxic potential of valerian constituents and valerian tinctures

    NARCIS (Netherlands)

    Bos, R.; Hendriks, H; Scheffer, J.J C; Woerdenbag, H.J.

    Underground parts of three Valeriana species, namely V. officinalis L. s.l., V. wallichii DC. (V. jatamansi Jones), and V. edulis Nutt. ex Torr & Gray ssp. procera (H.B.K.) F. G. Meyer (V. mexicana DC.), are used in phytotherapy because of their mild sedative properties. Characteristic constituents

  5. A simple DOP model for constituency parsing of Italian sentences

    NARCIS (Netherlands)

    Sangati, F.

    2009-01-01

    We present a simplified Data-Oriented Parsing (DOP) formalism for learning the constituency structure of Italian sentences. In our approach we try to simplify the original DOP methodology by constraining the number and type of fragments we extract from the training corpus. We provide some examples

  6. Constituent aspects of workplace guidance in secondary VET

    NARCIS (Netherlands)

    Swager, Robert; Klarus, Ruud; Van Merriënboer, Jeroen; Nieuwenhuis, Loek

    2018-01-01

    Purpose – This paper aims to present an integrated model of workplace guidance to enhance awareness of what constitutes good guidance, to improve workplace guidance practices in vocational education and training. Design/methodology/approach – To identify constituent aspects of workplace guidance,

  7. The binary branching nature of syllable constituents: the English onset

    African Journals Online (AJOL)

    Motivating evidence is drawn from other languages, specifically Italian, Spanish and Portuguese, because it is believed that, except for the coda, the binary branching nature of syllable constituents is universally imposed in the world\\'s languages. Also, no one language or dialect can exhaustively account for all linguistic ...

  8. Studies on the chemical constituents, antioxidants and membrane ...

    African Journals Online (AJOL)

    The chemical constituents, antioxidant and membrane stability activities of Hibiscus rosa sinensis Linn. (Malvaceae) flower were determined. The total anthocyanin was 165 mg / kg with about 6 % reduction due to fermentation. Tannin, ascorbic acid, and total polyphenol were 11.8 g / kg; 478 mg / kg; and 14.4 mg / g, ...

  9. Spectrograph dedicated to measuring tropospheric trace gas constituents from space

    NARCIS (Netherlands)

    Vries, J. de; Laan, E.C.; Deutz, A.F.; Escudero-Sanz, I.; Bokhove, H.; Hoegee, J.; Aben, I.; Jongma, R.; Landgraf, J.; Hasekamp, O.P.; Houweling, S.; Weele, M. van; Oss, R. van; Oord, G. van den; Levelt, P.

    2005-01-01

    Several organizations in the Netherlands are cooperating to develop user requirements and instrument concepts in the line of SCIAMACHY and OMI but with an increased focus on measuring tropospheric constituents from space. The concepts use passive spectroscopy in dedicated wavelength sections in the

  10. Method for verification of constituents of a process stream

    Energy Technology Data Exchange (ETDEWEB)

    Baylor, L.C.; Buchanan, B.R.; O`Rourke, P.E.

    1993-01-01

    This invention is comprised of a method for validating a process stream for the presence or absence of a substance of interest such as a chemical warfare agent; that is, for verifying that a chemical warfare agent is present in an input line for feeding the agent into a reaction vessel for destruction, or, in a facility for producing commercial chemical products, that a constituent of the chemical warfare agent has not been substituted for the proper chemical compound. The method includes the steps of transmitting light through a sensor positioned in the feed line just before the chemical constituent in the input line enters the reaction vessel, measuring an optical spectrum of the chemical constituent from the light beam transmitted through it, and comparing the measured spectrum to a reference spectrum of the chemical agent and preferable also reference spectra of surrogates. A signal is given if the chemical agent is not entering a reaction vessel for destruction, or if a constituent of a chemical agent is added to a feed line in substitution of the proper chemical compound.

  11. Chemical Constituents and Biological Properties of the Marine Soft ...

    African Journals Online (AJOL)

    The genus Nephthea is a member of the family Acyonaceae, subfamily Nephtheidae, and is distributed throughout the world mainly in the Indo-Pacific region. The genus Nephthea has been studied for its phytochemical constituents and these studies have resulted in the discovery of over a hundred compounds comprising ...

  12. Variation in the essential oil constituents of Pteronia incana ...

    African Journals Online (AJOL)

    The essential oil of Pteronia incana was collected and was investigated on a monthly basis using GCMS. The oil volume and its constituents vary greatly with different time of sampling and distillation. The oil contains a high percentage of myrcene a-pinene, b-pinene with sabinene, a-terpinene, 1.8 cineole and limonene.

  13. Isolation of nematicidal constituents from essential oil of Kaempferia ...

    African Journals Online (AJOL)

    Purpose: To explore the nematicidal activities of the essential oil of Kaempferia galanga rhizomes and its isolated constituents against Heterodera avenae. Methods: Essential oil of K. galanga rhizomes was obtained by hydrodistillation and characterized by gas chromatography/mass spectrometric (GC/MS) analysis using ...

  14. Constituent rearrangement model and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Igarashi, Yuji; Imachi, Masahiro; Matsuoka, Takeo; Otsuki, Shoichiro; Sawada, Shoji.

    1978-01-01

    In this chapter, two models based on the constituent rearrangement picture for large p sub( t) phenomena are summarized. One is the quark-junction model, and the other is the correlating quark rearrangement model. Counting rules of the models apply to both two-body reactions and hadron productions. (author)

  15. Antiparasitic, Nematicidal and Antifouling Constituents from Juniperus Berries

    Science.gov (United States)

    A bioassay-guided fractionation of Juniperus procera berries yielded antiparasitic, nematicidal and antifouling constituents, including a wide range of known abietane, pimarane and labdane diterpenes. Among these, abieta-7,13-diene (1) demonstrated in vitro antimalarial activity against Plasmodium f...

  16. Elemental constituent of food and the daily intake

    International Nuclear Information System (INIS)

    Suzuki, Kazumasa

    1976-01-01

    Constituent of element in foods and it's daily intake was discussed. In tables were shown instances of analysed values of major elements in Japanese foods, daily dietary intake of 8 elements in Japan (analysed value of total diet and estimated amounts of daily dietary intake of 32 elements. (J.P.N.)

  17. The chemical constituents of calabash ( Crescentia cujete ) | Ejelonu ...

    African Journals Online (AJOL)

    Virtually, all parts of the calabash (Crescentia cujete) tree have been found to be useful; the wood for tool handles, ribs in boat building, cattle yokes, and the gourd is used for cups, containers and musical instruments. The calabash (C. cujete) fruit was studied for its chemical constituents- proximate and mineral composition ...

  18. Determination of Chemical Constituents of the Marine Pulmonate ...

    African Journals Online (AJOL)

    Determination of Chemical Constituents of the Marine Pulmonate Slug, Paraoncidium reevesii. B Sun, H Shen, H Wu, L Yao, Z Cheng, Y Diao. Abstract. Purpose: To isolate and identify the chemical components of Paraoncidium reevesii. Methods: Silica gel column chromatography was used to isolate the components from ...

  19. Molecular orbital calculations for the formation of GaN layers on ultra-thin AlN/6H-SiC surface using alternating pulsative supply of gaseous trimethyl gallium (TMG) and NH3

    International Nuclear Information System (INIS)

    Seong, See Yearl; Hwang, Jin Soo

    2001-01-01

    The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH 3 gases have been examined by ASED-MO calculations. We postulate that the gallium clusters was formed with the evaporation of CH 4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl gallium (MMG). During the injection of NH 3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH 3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH 3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster. This suggests that the adhesion of the initial layer can be reinforced by the incorporation of nitrogen atom through the formation of large grain boundary GaN crystals at the early stage of GaN film growth

  20. Molecular orbital calculations for the formation of GaN layers on ultra-thin AlN/6H-SiC surface using alternating pulsative supply of gaseous trimethyl gallium (TMG) and NH sub 3

    CERN Document Server

    Seong, S Y

    2001-01-01

    The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH sub 3 gases have been examined by ASED-MO calculations. We postulate that the gallium clusters was formed with the evaporation of CH sub 4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl gallium (MMG). During the injection of NH sub 3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH sub 3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH sub 3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster...