WorldWideScience

Sample records for surface constituents calculations

  1. Adsorption of Wine Constituents on Functionalized Surfaces.

    Science.gov (United States)

    Mierczynska-Vasilev, Agnieszka; Smith, Paul A

    2016-10-18

    The adsorption of macromolecules on solid surfaces is of great importance in the field of nanotechnology, biomaterials, biotechnological, and food processes. In the field of oenology adsorption of wine macromolecules such as polyphenols, polysaccharides, and proteins is much less desirable on membrane materials because of fouling and reduced filtering performance. On the other hand, adsorption of these molecules on processing aids is very beneficial for achieving wine clarity and stability. In this article, the effect of surface chemical functionalities on the adsorption of white, rosé, and red wine constituents was evaluated. Allylamine, acrylic acid, and ethanol were selected as precursors for plasma polymerization in order to generate coatings rich in amine, carboxyl, and hydroxyl chemical groups, respectively. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy (XPS) and the ability of different surface chemical functionalities to adsorb wine constituents were characterized by quartz crystal microbalance with dissipation (QCM-D) and atomic force microscopy (AFM). The results demonstrated that the amine and carboxyl modified surfaces encourage adsorption of constituents from white wine. The hydroxyl modified surfaces have the ability to preferentially adsorb rosé wine constituents, whereas red wine adsorbed to the highest extent on acrylic acid surface.

  2. Adsorption of Wine Constituents on Functionalized Surfaces

    Directory of Open Access Journals (Sweden)

    Agnieszka Mierczynska-Vasilev

    2016-10-01

    Full Text Available The adsorption of macromolecules on solid surfaces is of great importance in the field of nanotechnology, biomaterials, biotechnological, and food processes. In the field of oenology adsorption of wine macromolecules such as polyphenols, polysaccharides, and proteins is much less desirable on membrane materials because of fouling and reduced filtering performance. On the other hand, adsorption of these molecules on processing aids is very beneficial for achieving wine clarity and stability. In this article, the effect of surface chemical functionalities on the adsorption of white, rosé, and red wine constituents was evaluated. Allylamine, acrylic acid, and ethanol were selected as precursors for plasma polymerization in order to generate coatings rich in amine, carboxyl, and hydroxyl chemical groups, respectively. The surface chemical functionalities were characterized by X-ray photoelectron spectroscopy (XPS and the ability of different surface chemical functionalities to adsorb wine constituents were characterized by quartz crystal microbalance with dissipation (QCM-D and atomic force microscopy (AFM. The results demonstrated that the amine and carboxyl modified surfaces encourage adsorption of constituents from white wine. The hydroxyl modified surfaces have the ability to preferentially adsorb rosé wine constituents, whereas red wine adsorbed to the highest extent on acrylic acid surface.

  3. 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.

  4. 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.

  5. 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 3 H 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 3 H 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.

  6. 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

  7. 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.

  8. Molecular dynamics calculation of the surface tension of aluminum nanodrops

    International Nuclear Information System (INIS)

    Gubin, A.S.; Botyachkova, A.I.; Dubrovskij, A.V.

    2012-01-01

    A method has been proposed for calculating the surface tension coefficient of liquid drops. The density and normal and tangential components of the stress tensor have been calculated as functions of the distance to the center of a nanodrop [ru

  9. 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)

  10. 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....

  11. 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.

  12. 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

  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. Aerodynamic Flow Control by Thermoacoustic Excitation from the Constituent Nanomaterials on the Platform Surface

    Science.gov (United States)

    2016-02-01

    the ratio of εf to ε0 was varied to examine the effect of the enhanced energy dissipation rate in forced flow . The solution does not converge for... gradual spanwise decrease in mean velocity from the maximum at y/δ = 0 to near zero at y/δ = 0.50 is typical of a turbulent jet in fully turbulent flow ...ARL-TR-7598 ● FEB 2016 US Army Research Laboratory Aerodynamic Flow Control by Thermoacoustic Excitation from the Constituent

  15. Solar radiation calculation methodology for building exterior surfaces

    Energy Technology Data Exchange (ETDEWEB)

    De la Flor, Francisco Jose Sanchez; Ortiz Cebolla, Rafael; Luis Molina Felix, Jose; Alvarez Dominguez, Servando [E S. Ingenieros. Grupo de Termotecnia, Avda. de los descubrimientos, s/n 41092 Sevilla (Spain)

    2005-11-01

    The present article shows a new methodology of calculation of the direct, diffuse and reflected incident solar radiation, in all type of surfaces, either in open urban environments or inside buildings. This methodology is applicable in problems related to solar access (space heating in buildings, shadowing of open spaces), solar gains (space cooling in buildings), and daylighting. Solar radiation is the most important contribution to the surface and volumetric energy balance during the daytime. Particularly, solar radiation is the main contributor to heat gains in buildings, especially in residential buildings, where internal gains are very low. Utilization of daylight in buildings may result in significant savings in electricity consumption for lighting while creating a higher quality indoor environment. Additional energy savings may also be realized during cooling season, when reduction of internal heat gains due to electric lighting results in a corresponding reduction of cooling energy consumption. The analysis of the existing calculation methods and proposed in the scientific bibliography for the calculation of the solar radiation in problems of solar access in winter, solar gains in summer, and daylighting, takes us to the necessity of outlining a new and complete methodology. This new methodology is applicable to all these problems with a great accuracy and calculation speed. (author)

  16. 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.

  17. 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)

  18. CO dimer: new potential energy surface and rovibrational calculations.

    Science.gov (United States)

    Dawes, Richard; Wang, Xiao-Gang; Carrington, Tucker

    2013-08-15

    The spectrum of CO dimer was investigated by solving the rovibrational Schrödinger equation on a new potential energy surface constructed from coupled-cluster ab initio points. The Schrödinger equation was solved with a Lanczos algorithm. Several 4D (rigid monomer) global ab initio potential energy surfaces (PESs) were made using a previously reported interpolating moving least-squares (IMLS) fitting procedure specialized to describe the interaction of two linear fragments. The potential has two nonpolar minima giving rise to a complicated set of energy level stacks, which are very sensitive to the shapes and relative depths of the two wells. Although the CO dimer has defied previous attempts at an accurate purely ab initio description our best surface yields results in good agreement with experiment. Root-mean-square (rms) fitting errors of less than 0.1 cm(-1) were obtained for each of the fits using 2226 ab initio data at different levels. This allowed direct assessment of the quality of various levels of ab initio theory for prediction of spectra. Our tests indicate that standard CCSD(T) is slow to converge the interaction energy even when sextuple zeta bases as large as ACV6Z are used. The explicitly correlated CCSD(T)-F12b method was found to recover significantly more correlation energy (from singles and doubles) at the CBS limit. Correlation of the core-electrons was found to be important for this system. The best PES was obtained by extrapolation of calculations at the CCSD(T)(AE)-F12b/CVnZ-F12 (n = 3,4) levels. The calculated energy levels were compared to 105 J ≤ 10 levels from experiment. The rms error for 68 levels with J ≤ 6 is only 0.29 cm(-1). The calculated energy levels were assigned stack labels using several tools. New stacks were found. One of them, stack y1, has an energy lower than many previously known stacks and may be observable.

  19. 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).

  20. Entrance surface dose according to dose calculation: Head and wrist

    Energy Technology Data Exchange (ETDEWEB)

    Sung, Ho Jin [Dept. Radiology, Chonnam National University Hospital, Gwangju (Korea, Republic of); Han, Jae Bok; Song, Jong Nam; Choi, Nam Gil [Dept. of Radiological Science, Dongshin University, Naju (Korea, Republic of)

    2016-09-15

    This study were compared with the direct measurement and indirect dose methods through various dose calculation in head and wrist. And, the modified equation was proposed considering equipment type, setting conditions, tube voltage, inherent filter, added filter and its accompanied back scatter factor. As a result, it decreased the error of the direct measurement than the existing dose calculation. Accordingly, diagnostic radiography patient dose comparison would become easier and radiographic exposure control and evaluation will become more efficient. The study findings are expected to be useful in patients' effective dose rate evaluation and dose reduction.

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian, E-mail: niannianyu@whut.edu.cn; Wang, Jiafu, E-mail: jasper@whut.edu.cn

    2017-02-01

    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.

  3. DFT calculations of vibrational spectra of oxidized (111) diamond surface

    Czech Academy of Sciences Publication Activity Database

    Jirásek, Vít; Kozak, Halyna; Remeš, Zdeněk

    2015-01-01

    Roč. 7, č. 4 (2015), s. 275-278 ISSN 2164-6627 R&D Projects: GA ČR GPP205/12/P331; GA MŠk LH12186 Institutional support: RVO:68378271 Keywords : density functional theory * vibrational spectra * FTIR * diamond nanoparticles * functionalized diamond surface Subject RIV: JJ - Other Materials

  4. Inverse calculation of power density for laser surface treatment

    NARCIS (Netherlands)

    Römer, Gerardus Richardus, Bernardus, Engelina; Meijer, J.

    2000-01-01

    Laser beam surface treatment requires a well-defined temperature profile. In this paper an analytic method is presented to solve the inverse problem of heat conduction in solids, based on the 2-dimensional Fourier transform. As a result, the required power density profile of the laser beam can be

  5. 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.

  6. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  7. 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.

  8. 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

  9. 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)

  10. On the Surface Free Energy of PVC/EVA Polymer Blends: Comparison of Different Calculation Methods.

    Science.gov (United States)

    Michalski; Hardy; Saramago

    1998-12-01

    The surface free energy of polymeric films of polyvinylchloride (PVC) + poly(ethylene-co-vinylacetate) (EVA) blends was calculated using the van Oss treatment (Lifshitz and electron donor-electron acceptor components of surface free energy) and the Owens-Wendt treatment (dispersive and nondispersive components of surface free energy). Surface free energy results were found to be greatly dependent on the calculation method and on the number of standard liquids used for contact angle measurements. The nondispersive/donor-acceptor surface free energy component and the total surface free energy of polymeric films were always higher when the van Oss treatment was used compared to the Owens-Wendt treatment. Conversely, both methods led to similar apolar/Lifshitz components. All the calculation methods were in good agreement for the surface free energy of PVC; however, a discrepancy between the methods arose as EVA content in the blends increased. It seems that there is not yet a definite solution for the calculation of solid surface free energy. Further developments of existing models are needed in order to gain consistency when calculating this important physicochemical quantity. Copyright 1998 Academic Press.

  11. 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.

  12. 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.

  13. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

    Science.gov (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt

    2017-11-01

    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  14. 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.

  15. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...

  16. 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...

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

    DEFF Research Database (Denmark)

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

    1994-01-01

    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 mea...

  18. 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.

  19. 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...

  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. Coalbed Methane Production System Simulation and Deliverability Forecasting: Coupled Surface Network/Wellbore/Reservoir Calculation

    Directory of Open Access Journals (Sweden)

    Jun Zhou

    2017-01-01

    Full Text Available As an unconventional energy, coalbed methane (CBM mainly exists in coal bed with adsorption, whose productivity is different from conventional gas reservoir. This paper explains the wellbore pressure drop, surface pipeline network simulation, and reservoir calculation model of CBM. A coupled surface/wellbore/reservoir calculation architecture was presented, to coordinate the gas production in each calculation period until the balance of surface/wellbore/reservoir. This coupled calculation method was applied to a CBM field for predicting production. The daily gas production increased year by year at the first time and then decreased gradually after several years, while the daily water production was reduced all the time with the successive decline of the formation pressure. The production of gas and water in each well is almost the same when the structure is a star. When system structure is a dendritic surface system, the daily gas production ranked highest at the well which is the nearest to the surface system collection point and lowest at the well which is the farthest to the surface system collection point. This coupled calculation method could be used to predict the water production, gas production, and formation pressure of a CBM field during a period of time.

  2. 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.

  3. Automated calculation of surface energy fluxes with high-frequency lake buoy data

    Science.gov (United States)

    Woolway, R. Iestyn; Jones, Ian D; Hamilton, David P.; Maberly, Stephen C; Muroaka, Kohji; Read, Jordan S.; Smyth, Robyn L; Winslow, Luke A.

    2015-01-01

    Lake Heat Flux Analyzer is a program used for calculating the surface energy fluxes in lakes according to established literature methodologies. The program was developed in MATLAB for the rapid analysis of high-frequency data from instrumented lake buoys in support of the emerging field of aquatic sensor network science. To calculate the surface energy fluxes, the program requires a number of input variables, such as air and water temperature, relative humidity, wind speed, and short-wave radiation. Available outputs for Lake Heat Flux Analyzer include the surface fluxes of momentum, sensible heat and latent heat and their corresponding transfer coefficients, incoming and outgoing long-wave radiation. Lake Heat Flux Analyzer is open source and can be used to process data from multiple lakes rapidly. It provides a means of calculating the surface fluxes using a consistent method, thereby facilitating global comparisons of high-frequency data from lake buoys.

  4. 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.

  5. 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 various...... transition-metal surfaces and show that classical nuclear dynamics does not suffice for propagation in the excited state. We present a simple Hamiltonian describing the system with parameters obtained from the excited-state potential energy surface and show that this model can describe desorption dynamics...... in both the DIET and DIMET regimes and reproduce the power-law behavior observed experimentally. We observe that the internal stretch degree of freedom in the molecules is crucial for the energy transfer between the hot electrons and the molecule when the coupling to the surface is strong....

  6. Microscopic calculation of the sticking force for nanodrops on an inclined surface

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2008-09-01

    A two-dimensional nanodrop on a vertical rough solid surface is examined using a nonlocal density functional theory in the presence of gravity. The roughness is modeled either as a chemical inhomogeneity of the solid or as a result of the decoration with pillars of a smooth homogeneous surface. From the obtained fluid density distribution, the sticking force, which opposes the drop motion along an inclined surface, and the contact angles on the lower and upper leading edges of the drop are calculated. On the basis of these results, it is shown that the macroscopically derived equation for a drop in equilibrium on an inclined surface is also applicable to nanodrops. The liquid-vapor surface tension involved in this equation was calculated for various specific cases, and the values obtained are of the same order of magnitude as those obtained in macroscopic experiments.

  7. A DFT based method for calculating the surface energies of asymmetric MoP facets

    Science.gov (United States)

    Tian, Xinxin; Wang, Tao; Fan, Lifang; Wang, Yuekui; Lu, Haigang; Mu, Yuewen

    2018-01-01

    MoP is a promising catalyst in heterogeneous catalysis. Understanding its surface stability and morphology is the first and essential step in exploring its catalytic properties. However, traditional surface energy calculation method does not work for the asymmetric termination of MoP. In this work, we reported a useful DFT based method to get the surface energies of asymmetric MoP facets. Under ideal condition, the (101) surface with mixed Mo/P termination is most stable, followed by the (100) surface, while the (001) surface is least stable. Wulff construction reveals the exposure of six surfaces on the MoP nanoparticle, where the (101) has the largest contribution. Atomistic thermodynamics results reveal the changes in surface stability orders with experimental conditions, and the (001)-P termination becomes more and more stable with increasing P chemical potential, which indicates its exposure is possible at defined conditions. Our results agree well with the previous experimental XRD and TEM data. We believe the reported method for surface energy calculation could be extended to other similar systems with asymmetric surface terminations.

  8. 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.

  9. Surface Relaxations, Surface Energies and Electronic Structures of BaSnO3 (001) Surfaces: Ab Initio Calculations

    Science.gov (United States)

    Slassi, A.; Hammi, M.; El Rhazouani, O.

    2017-07-01

    The surface relaxations, surface energies and electronic structures of BaO- and SnO2-terminated BaSnO3 (001) surfaces have been studied by employing the first-principles density functional theory. For both terminations, we find that the upper-layer Ba and Sn atoms move inward, whereas upper-layer O atoms move outward from the surface. Moreover, the largest relaxations are occurred on the first-layer atoms of both terminations. The surface rumpling of BaO-terminated BaSnO3 (001) is slightly less than that of the SnO2-terminated BaSnO3 (001) surface. The surface energies show that both terminated surfaces are energetically stable and favorable. Finally, the surface band gap is slightly decreased for the BaO termination, while it is dramatically decreased for the SnO2 termination.

  10. Periodic density functional theory calculations of bulk and the (010 surface of goethite

    Directory of Open Access Journals (Sweden)

    Sparks Donald L

    2008-05-01

    Full Text Available Abstract Background Goethite is a common and reactive mineral in the environment. The transport of contaminants and anaerobic respiration of microbes are significantly affected by adsorption and reduction reactions involving goethite. An understanding of the mineral-water interface of goethite is critical for determining the molecular-scale mechanisms of adsorption and reduction reactions. In this study, periodic density functional theory (DFT calculations were performed on the mineral goethite and its (010 surface, using the Vienna Ab Initio Simulation Package (VASP. Results Calculations of the bulk mineral structure accurately reproduced the observed crystal structure and vibrational frequencies, suggesting that this computational methodology was suitable for modeling the goethite-water interface. Energy-minimized structures of bare, hydrated (one H2O layer and solvated (three H2O layers (010 surfaces were calculated for 1 × 1 and 3 × 3 unit cell slabs. A good correlation between the calculated and observed vibrational frequencies was found for the 1 × 1 solvated surface. However, differences between the 1 × 1 and 3 × 3 slab calculations indicated that larger models may be necessary to simulate the relaxation of water at the interface. Comparison of two hydrated surfaces with molecularly and dissociatively adsorbed H2O showed a significantly lower potential energy for the former. Conclusion Surface Fe-O and (FeO-H bond lengths are reported that may be useful in surface complexation models (SCM of the goethite (010 surface. These bond lengths were found to change significantly as a function of solvation (i.e., addition of two extra H2O layers above the surface, indicating that this parameter should be carefully considered in future SCM studies of metal oxide-water interfaces.

  11. 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...

  12. Calculation of the surface potential and surface charge density by measurement of the three-phase contact angle.

    Science.gov (United States)

    Horiuchi, H; Nikolov, A; Wasan, D T

    2012-11-01

    The silica/silicon wafer is widely used in the semiconductor industry in the manufacture of electronic devices, so it is essential to understand its physical chemistry and determine the surface potential at the silica wafer/water interface. However, it is difficult to measure the surface potential of a silica/silicon wafer directly due to its high electric resistance. In the present study, the three-phase contact angle (TPCA) on silica is measured as a function of the pH. The surface potential and surface charge density at the silica/water surface are calculated by a model based on the Young-Lippmann equation in conjunction with the Gouy-Chapman model for the electric double layer. In measurements of the TPCA on silica, two distinct regions were identified with a boundary at pH 9.5-showing a dominance of the surface ionization of silanol groups below pH 9.5 and a dominance of the dissolution of silica into the aqueous solution above pH 9.5. Since the surface chemistry changes above pH 9.5, the model is applied to solutions below pH 9.5 (ionization dominant) for the calculation of the surface potential and surface charge density at the silica/aqueous interface. In order to evaluate the model, a galvanic mica cell was made of a mica sheet and the surface potential was measured directly at the mica/water interface. The model results are also validated by experimental data from the literature, as well as the results obtained by the potentiometric titration method and the electro-kinetic measurements. Copyright © 2012 Elsevier Inc. All rights reserved.

  13. Calculating the SnS(010) surface electronic structure using the green function method

    Science.gov (United States)

    Jahangirli, Z. A.

    2011-08-01

    The electronic structure of the (010) surface in a layered SnS semiconductor terminating with Sn and S atomic planes is calculated by the Green function method. The electronic structure of a perfect crystal is calculated according to the linear combination of atomic orbitals (LCAO) using Slater s-, p-, and d-orbitals. Defect-induced changes in the density of states and the origin and orbital composition of electronic states in the band gap are discussed.

  14. A numerical method for calculation of electrostatic charge distribution induced on conducting surfaces

    OpenAIRE

    Saeed Hatamzadeh-Varmazyar; Zahra Masouri

    2014-01-01

    The focus of this article is on calculation of electrostatic charge distribution induced on conducting surfaces. For this purpose, the integral equation concept is used for mathematical modeling of the problem. A special set of exponential basis functions is introduced and defined to be used in formulation of a numerical method for solving the integral equation to obtain the charge distribution. The method is numerically evaluated via calculation of charge density for some structures by which...

  15. Adhesion of oxide layer to metal-doped aluminum hydride surface: Density functional calculations

    Science.gov (United States)

    Takezawa, Tomoki; Itoi, Junichi; Kannan, Takashi

    2017-07-01

    The density functional theory (DFT) calculations were carried out to evaluate the adhesion energy of the oxide layer to the metal-doped surface of hydrogen storage material, aluminum hydride (alane, AlH3). The total energy calculations using slab model revealed that the surface doping of some metals to aluminum hydride weakens the adhesion strength of the oxide layer. The influence of titanium, iron, cobalt, and zirconium doping on adhesion strength were evaluated. Except for iron doping, the adhesion strength becomes weak by the doping.

  16. 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

  17. Calculations of Trapping and Desorption in Heavy Atom Collisions with Surfaces

    OpenAIRE

    Fan, Guoqing; Manson, J. R.

    2008-01-01

    Calculations are carried out for the scattering of heavy rare gas atoms with surfaces using a recently developed classical theory that can track particles trapped in the physisorption potential well and follow them until ultimate desorption. Comparisons are made with recent experimental data for xenon scattering from molten gallium and indium, systems for which the rare gas is heavier than the surface atoms. The good agreement with the data obtained for both time-of-flight energy-resolved spe...

  18. Numerical Calculation of the Correlation Moments of the Sound Field Scattered by a Rough Surface

    Science.gov (United States)

    Baranov, V. F.; Gulin, É. P.

    2000-05-01

    Numerically calculated two-dimensional correlation moments of the surface-scattered sound field are presented in the form of correlation surfaces and analyzed. The models of three-dimensional anisotropic and two-dimensional quasi-harmonic surface waves are considered. Data are presented on the angular dependence of the space-time correlation domains of the scattered sound field for receivers spaced across the propagation path in both horizontal and vertical directions, as well as on the shapes of the time-frequency and space-frequency correlation domains.

  19. 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)

  20. A method for calculating the time-dependent surface temperature of a cylinder containing radioactive waste

    International Nuclear Information System (INIS)

    Fynbo, P.B.

    1981-02-01

    A method is described by which the surface temperature of a steel cylinder containing radioactive waste can be calculated. The method assumes a time-dependent continuous line source in cylindrical symmetry and it applies Laplace transformation. The resultant laplace transform is approximated and then inverted (by convolution). The method is computationally fast and future generalisations to similar problems are suggested. (author)

  1. The Effect of Images on Surface Potential and Resistance Calculation of Grounding Systems

    Directory of Open Access Journals (Sweden)

    MARTINS, A.

    2015-05-01

    Full Text Available In the grounding systems with a two layers soil, the calculation of the surface potential using the image method is sometimes impossible due to singularities, avoiding researchers to use the method for electrodes in the bottom layer. In the literature this problem solution is refereed as unreliable or solved with other more complex methods. This paper presents a new approach to calculate the surface potentials in a two. layer soil, for electrodes in the bottom layer, when images are at surface. The singularities in computing surface voltage, when the first image upwards lies at surface, are analysed and it's shown that a small change in top layer thickness allows an approximate solution. Surface potentials due to grid conductor are also considered and the values of resistance are compared with those from other methodologies. Singularities for a ground rod that crosses the two layers are also treated. The obtained values of resistance are not satisfactory, due to lower segments images that overlap the upper segments. This paper also proposes shifting the surface of the upper part of the ground rod, in the upper layer, or taking the modulus of the mutual resistance, to overcome this difficulty.

  2. Methodology for calculating the volume of condensate droplets on topographically modified, microgrooved surfaces.

    Science.gov (United States)

    Sommers, A D

    2011-05-03

    Liquid droplets on micropatterned surfaces consisting of parallel grooves tens of micrometers in width and depth are considered, and a method for calculating the droplet volume on these surfaces is presented. This model, which utilizes the elongated and parallel-sided nature of droplets condensed on these microgrooved surfaces, requires inputs from two droplet images at ϕ = 0° and ϕ = 90°--namely, the droplet major axis, minor axis, height, and two contact angles. In this method, a circular cross-sectional area is extruded the length of the droplet where the chord of the extruded circle is fixed by the width of the droplet. The maximum apparent contact angle is assumed to occur along the side of the droplet because of the surface energy barrier to wetting imposed by the grooves--a behavior that was observed experimentally. When applied to water droplets condensed onto a microgrooved aluminum surface, this method was shown to calculate the actual droplet volume to within 10% for 88% of the droplets analyzed. This method is useful for estimating the volume of retained droplets on topographically modified, anisotropic surfaces where both heat and mass transfer occur and the surface microchannels are aligned parallel to gravity to assist in condensate drainage.

  3. 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)

  4. 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)

  5. Interaction of C2H with molecular hydrogen: Ab initio potential energy surface and scattering calculations

    Science.gov (United States)

    Dagdigian, Paul J.

    2018-01-01

    The potential energy surface (PES) describing the interaction of the ethynyl (C2H) radical in its ground X˜ 2Σ+ electronic state with molecular hydrogen has been computed through restricted coupled cluster calculations including single, double, and (perturbative) triple excitations [RCCSD(T)], with the assumption of fixed molecular geometries. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate constants. A representative set of energy dependent state-to-state cross sections is presented and discussed. The PES and cross sections for collisions of H2(j = 0) are compared with a previous study [F. Najar et al., Chem. Phys. Lett. 614, 251 (2014)] of collisions of C2H with H2 treated as a spherical collision partner. Good agreement is found between the two sets of calculations when the H2 molecule in the present calculation is spherically averaged.

  6. 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.

  7. 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)

  8. 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.

  9. CASSCF/CI calculations of electronic states and potential energy surfaces of PtH2

    International Nuclear Information System (INIS)

    Balasubramanian, K.

    1987-01-01

    Complete active space MCSCF followed by MRSDCI (multireference singles and doubles configuration interaction) calculations are carried out on the electronic states of PtH 2 . Spin--orbit interaction is introduced using a relativistic configuration interaction scheme on PtH + whose d orbital Mulliken population is close to that of the d population of PtH 2 and thus enables calculation of spin--orbit splittings for the electronic states of PtH 2 . The bending potential energy surfaces of the 1 A 1 and 3 A 1 states are obtained. The 1 A 1 surface has a bent minimum and dissociates almost without a barrier into Pt( 1 S 0 ) and H 2 , while the 3 A 1 state has a large (--55 kcal/mol) barrier to dissociation into Pt( 3 D 3 )+H 2 . The ground state of PtH 2 is a bent 1 A 1 state (θ = 85 0 )

  10. Extrapolated renormalization group calculation of the surface tension in square-lattice Ising model

    International Nuclear Information System (INIS)

    Curado, E.M.F.; Tsallis, C.; Levy, S.V.F.; Oliveira, M.J. de

    1980-06-01

    By using self-dual clusters (whose sizes are characterized by the numbers b=2, 3, 4, 5) within a real space renormalization group framework, the longitudinal surface tension of the square-lattice first-neighbour 1/2-spin ferromagnetic Ising model is calculated. The exact critical temperature T sub(c) is recovered for any value of b; the exact assymptotic behaviour of the surface tension in the limit of low temperatures is analytically recovered; the approximate correlation length critical exponents monotonically tend towards the exact value ν=1 (which, at two dimensions, coincides with the surface tension critical exponent μ) for increasingly large cells; the same behaviour is remarked in what concerns the approximate values for the surface tension amplitude in the limit T→T sub(c). Four different numerical procedures are developed for extrapolating to b→infinite the renormalization group results for the surface tension, and quite satisfactory agreement is obtained with Onsager's exact expression (error varying from zero to a few percent on the whole temperature domain). Furthermore the set of RG surface tensions is compared with a set of biased surface tensions (associated to appropriate misfit seams), and find only fortuitous coincidence among them. (Author) [pt

  11. 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.

  12. 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

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

    International Nuclear Information System (INIS)

    Iooss, Bertrand; Van Dorpe, Francois; Devictor, Nicolas

    2006-01-01

    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

  14. 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.

  15. 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.

  16. 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.

  17. X-ray tube output based calculation of patient entrance surface dose: validation of the method

    Energy Technology Data Exchange (ETDEWEB)

    Harju, O.; Toivonen, M.; Tapiovaara, M.; Parviainen, T. [Radiation and Nuclear Safety Authority, Helsinki (Finland)

    2003-06-01

    X-ray departments need methods to monitor the doses delivered to the patients in order to be able to compare their dose level to established reference levels. For this purpose, patient dose per radiograph is described in terms of the entrance surface dose (ESD) or dose-area product (DAP). The actual measurement is often made by using a DAP-meter or thermoluminescent dosimeters (TLD). The third possibility, the calculation of ESD from the examination technique factors, is likely to be a common method for x-ray departments that do not have the other methods at their disposal or for examinations where the dose may be too low to be measured by the other means (e.g. chest radiography). We have developed a program for the determination of ESD by the calculation method and analysed the accuracy that can be achieved by this indirect method. The program calculates the ESD from the current time product, x-ray tube voltage, beam filtration and focus- to-skin distance (FSD). Additionally, for calibrating the dose calculation method and thereby improving the accuracy of the calculation, the x-ray tube output should be measured for at least one x-ray tube voltage value in each x-ray unit. The aim of the present work is to point out the restrictions of the method and details of its practical application. The first experiences from the use of the method will be summarised. (orig.)

  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. Electron propagator and surface Green's function calculations in transport molecular junctions

    Science.gov (United States)

    Kletsov, Aleksey

    A new theoretical approach to the calculation of electrical current through a molecular wire, based on ab initio electron propagator methodology, is proposed. The analytical expression for electric current is derived for an arbitrary number of terminal transport orbitals, which is given in terms of Dyson poles, Dyson pole strengths, overlap matrix elements, and expansion coefficients of atomic wavefunctions. The proposed approach is applied to calculations of the current-voltage characteristics of the transport molecular junction with a 1,4-benzene dithiol (BDT) molecule as a bridge. The obtained current-voltage characteristics exhibit negative differential resistance, that can be used in practical electronic devices. From the analysis of the output data, the origin of negative differential resistance in BDT molecular wire is explained. The observation of negative differential resistance in transport molecular devices based on a BDT molecule is predicted for certain Fermi energies. To discover the predicted effect, experimentalists should search for the appropriate Fermi energy by varying metal electrodes, coated by a gold monolayer. In addition, a novel computational method for non-recursive calculations of the surface Green's function matrices, using an infinite number of principal layers, is proposed. This method is employed to calculate the spectral function of the gold and aluminum surfaces. It is shown that the surface spectral function of the metal electrode dependence on applied voltage and this dependence can significantly change the electric current through a molecular wire. The new ab initio methods and computational results presented in this work allow for the prediction of novel devices with unusual properties that can be used in nanotechnology applications.

  20. Calculation of Long-Term Averages of Surface Air Temperature Based on Insolation Data

    Science.gov (United States)

    Fedorov, V. M.; Grebennikov, P. B.

    2017-12-01

    The solar radiation coming to the Earth's ellipsoid is considered without taking into account the atmosphere on the basis of the astronomical ephemerides for the time interval from 3000 BC to 3000 AD. Using the regression equations between the Earth's insolation and near-surface air temperature, the insolation annual and semiannual climatic norms of near-surface air temperature for the Earth as a whole and the hemispheres are calculated in intervals of 30 years for the period from 2930 BC to 2930 AD with 100 and 900- to 1000-year time steps. The analysis shows that the annual insolation rates of the near-surface air temperature of the Earth and the hemispheres decrease at all intervals. The semiannual insolation rates of the near-surface air temperature increase in winter and decrease in summer. This means that the seasonal difference decreases. The annual and semiannual rates of insolation near-surface air temperature of the Earth increase in the equatorial and decrease in the polar regions; the latitudinal contrast increases. The interlatitudinal gradient is higher in the Southern Hemisphere. It practically does not change in winter and increases in summer, most strongly in the Southern Hemisphere.

  1. J-Integral Calculation by Finite Element Processing of Measured Full-Field Surface Displacements

    OpenAIRE

    Barhli, S. M.; Mostafavi, Mahmoud; Cinar, Ahmet; Hollis, David; Marrow, James

    2017-01-01

    © 2017 The Author(s)A novel method has been developed based on the conjoint use of digital image correlation to measure full field displacements and finite element simulations to extract the strain energy release rate of surface cracks. In this approach, a finite element model with imported full-field displacements measured by DIC is solved and the J-integral is calculated, without knowledge of the specimen geometry and applied loads. This can be done even in a specimen that develops crack ti...

  2. 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.

  3. Acetone gas sensing mechanism on zinc oxide surfaces: A first principles calculation

    Science.gov (United States)

    Sadeghian Lemraski, M.; Nadimi, E.

    2017-03-01

    Semiconducting metal oxide gas sensors have attracted growing interest as a result of their outstanding performance in the bio and industrial applications. Nevertheless, the sensing mechanism is yet not totally understood. In this study, we extensively investigate the adsorption mechanism of acetone molecule on ZnO-based thin film sensors by performing ab initio density functional theory calculations and employing quantum molecular dynamic simulations. Since the sensitivity of a metal oxide sensor is exceedingly depends on molecular oxygen exposure and operating temperature, we explore the competitive adsorption of acetone and oxygen molecule on the most stable orientation of ZnO surface (10 1 ̅ 0) at different temperatures. Results indicate that at elevated temperatures acetone gains required thermal energy to remove preadsorbed oxygen molecule from the surface in a competitive process. We will show that this competition is responsible for the resistive switching behavior in the ZnO-based gas sensors.

  4. 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)

  5. 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

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

    Science.gov (United States)

    Wang, Xinye; Huang, Yaji; Pan, Zhigang; Wang, Yongxing; Liu, Changqi

    2015-09-15

    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 PbCl2 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 PbCl2. Considering the energy barriers, it is easy for PbO and PbCl2 to adsorb on Al surfaces but difficult to escape. The high energy barriers of de-HCl process cause the difficulties of PbCl2 to form PbO·Al2O3·2SiO2 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. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. 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)

  8. First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

    Science.gov (United States)

    Aspera, Susan Meñez; Arevalo, Ryan Lacdao; Shimizu, Koji; Kishida, Ryo; Kojima, Kazuki; Linh, Nguyen Hoang; Nakanishi, Hiroshi; Kasai, Hideaki

    2017-06-01

    The phase stability and surface effects on binary transition metal nano-alloy systems were investigated using density functional theory-based first principles calculations. In this study, we evaluated the cohesive and alloying energies of six binary metal alloy bulk systems that sample each type of alloys according to miscibility, i.e., Au-Ag and Pd-Ag for the solid solution-type alloys (SS), Pd-Ir and Pd-Rh for the high-temperature solid solution-type alloys (HTSS), and Au-Ir and Ag-Rh for the phase-separation (PS)-type alloys. Our results and analysis show consistency with experimental observations on the type of materials in the bulk phase. Varying the lattice parameter was also shown to have an effect on the stability of the bulk mixed alloy system. It was observed, particularly for the PS- and HTSS-type materials, that mixing gains energy from the increasing lattice constant. We furthermore evaluated the surface effects, which is an important factor to consider for nanoparticle-sized alloys, through analysis of the (001) and (111) surface facets. We found that the stability of the surface depends on the optimization of atomic positions and segregation of atoms near/at the surface, particularly for the HTSS and the PS types of metal alloys. Furthermore, the increase in energy for mixing atoms at the interface of the atomic boundaries of PS- and HTSS-type materials is low enough to overcome by the gain in energy through entropy. These, therefore, are the main proponents for the possibility of mixing alloys near the surface.

  9. 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.

  10. High-accuracy water potential energy surface for the calculation of infrared spectra

    Science.gov (United States)

    Mizus, Irina I.; Kyuberis, Aleksandra A.; Zobov, Nikolai F.; Makhnev, Vladimir Yu.; Polyansky, Oleg L.; Tennyson, Jonathan

    2018-03-01

    Transition intensities for small molecules such as water and CO2 can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H216O) is produced starting from an ab initio PES which is then refined to empirical rovibrational energy levels. Variational nuclear motion calculations using this PES reproduce the fitted energy levels with a standard deviation of 0.011 cm-1, approximately three times their stated uncertainty. The use of wave functions computed with this refined PES is found to improve the predicted transition intensities for selected (problematic) transitions. A new room temperature line list for H216O is presented. It is suggested that the associated set of line intensities is the most accurate available to date for this species. This article is part of the theme issue `Modern theoretical chemistry'.

  11. High-accuracy water potential energy surface for the calculation of infrared spectra.

    Science.gov (United States)

    Mizus, Irina I; Kyuberis, Aleksandra A; Zobov, Nikolai F; Makhnev, Vladimir Yu; Polyansky, Oleg L; Tennyson, Jonathan

    2018-03-13

    Transition intensities for small molecules such as water and CO 2 can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H 2 16 O) is produced starting from an ab initio PES which is then refined to empirical rovibrational energy levels. Variational nuclear motion calculations using this PES reproduce the fitted energy levels with a standard deviation of 0.011 cm -1 , approximately three times their stated uncertainty. The use of wave functions computed with this refined PES is found to improve the predicted transition intensities for selected (problematic) transitions. A new room temperature line list for H 2 16 O is presented. It is suggested that the associated set of line intensities is the most accurate available to date for this species.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  12. 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)

  13. 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.

  14. Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

    Science.gov (United States)

    Sparta, Manuel; Hansen, Mikkel B; Matito, Eduard; Toffoli, Daniele; Christiansen, Ove

    2010-10-12

    The availability of an accurate representation of the potential energy surface (PES) is an essential prerequisite in an anharmonic vibrational calculation. At the same time, the high dimensionality of the fully coupled PES and the adverse scaling properties with respect to the molecular size make the construction of an accurate PES a computationally demanding task. In the past few years, our group tested and developed a series of tools and techniques aimed at defining computationally efficient, black-box protocols for the construction of PESs for use in vibrational calculations. This includes the definition of an adaptive density-guided approach (ADGA) for the construction of PESs from an automatically generated set of evaluation points. Another separate aspect has been the exploration of the use of derivative information through modified Shepard (MS) interpolation/extrapolation procedures. With this article, we present an assembled machinery where these methods are embedded in an efficient way to provide both a general machinery as well as concrete computational protocols. In this framework we introduce and discuss the accuracy and computational efficiency of two methods, called ADGA[2gx3M] and ADGA[2hx3M], where the ADGA recipe is used (with MS interpolation) to automatically define modest sized grids for up to two-mode couplings, while MS extrapolation based on, respectively, gradients only and gradients and Hessians from the ADGA determined points provides access to sufficiently accurate three-mode couplings. The performance of the resulting potentials is investigated in vibrational coupled cluster (VCC) calculations. Three molecular systems serve as benchmarks: a trisubstituted methane (CHFClBr), methanimine (CH2NH), and oxazole (C3H3NO). Furthermore, methanimine and oxazole are addressed in accurate calculations aiming to reproduce experimental results.

  15. 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.

  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. 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)

  18. Calculation of the vibration properties of the Pd/Au (111 ordered surface alloy in its stable domain

    Directory of Open Access Journals (Sweden)

    Tigrine R.

    2012-06-01

    Full Text Available In the present paper, a calculation is presented for the vibration properties of the ordered surface alloy alloy Au(111 − (√3×√3R30° − Pd, which is a stable system in the temperature range of 500K to 600K. This surface alloy is formed by depositing Pd atoms onto the Au(111surface, and annealing at higher temperatures. The matching theory is applied to calculate the surface phonons and local vibration densities of states (LDOS for the clean Au (111 surface, and for the Au(111 − (√3×√3R30° − Pd surface alloy. Our theoretical results for the surface phonon branches of the clean Au (111 surface compare favorably with previous ab initio results and experimental data. In contrast, there are no previous results for the vibrational LDOS for the atomic Au site in a clean Au (111 surface, or results for the surface phonons and vibration spectra for the surface alloy. The surface phonons are calculated for the clean Au (111 surface and the ordered surface alloy along three directions of high symmetry, namely, ΓΜ¯, MML:MK¯ $overline {Gamma {m M}} ,{m{ }}overline {{m{MK}}} $ , and KΓ¯ $overline {KGamma } $ . The phonon branches are strongly modified from the Au (111 surface to the surface alloy. In particular a remarkable change takes place for the LDOS between the clean Au (111 surface and the surface alloy, which may find its origin in the charge transfer from Au atoms to Pd atoms.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R

    Science.gov (United States)

    Xie, Yunfei; Li, Yan; Sun, Yingying; Wang, Heya; Qian, He; Yao, Weirong

    2012-10-01

    Ponceau 4R is used as a coloring agent in many different products, such as food, drinks, medicines, cosmetics and tobacco. However, ponceau 4R also shows carcinogenic, teratogenic and mutagenic behavior in high doses. In this work, standard Raman, theoretical Raman and surface-enhanced Raman scattering (SERS) spectra have been used to investigate ponceau 4R. More specifically, density functional theory (DFT) calculations have been used to calculate the optimized Raman spectrum of ponceau 4R at the B3LYP/6-31G(d) level. This has provided a better understanding of the optimized geometry and vibrational frequencies of this dye. In addition, the experimental spectrum of ponceau 4R has been compared with the theoretical spectrum; good agreement was obtained. Finally, it has shown that using SERS the detection limit of the ponceau 4R solution can be as low as 5 μg/mL. This has been achieved by SERS measurements of ponceau 4R on a substrate of gold nanoparticles. The SERS peaks at 1030, 1236, 1356 and 1502 cm-1 were chosen as index for semi-quantitative analysis, showing that the SERS technique provided a useful ultrasensitive method for the detection of ponceau 4R.

  4. 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

  5. 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)

  6. Surface charge regulation upon polyelectrolyte adsorption, hematite, polystyrene sulfonate, surface charge regulation - Theoretical calculations and hematite-poly(styrene sulfonate) system

    NARCIS (Netherlands)

    Riemsdijk, van W.H.; Koopal, L.K.; Stuart, M.A.C.; Klein Wolterink, J.

    2006-01-01

    The charge regulation of a mineral surface upon adsorption of a strong polyelectrolyte is studied theoretically and experimentally. Self-consistent-field calculations were done to evaluate the charge characteristics of a model oxide surface in the absence and presence of a linear strong

  7. Radiative forcing from aircraft emissions of NOx: model calculations with CH4 surface flux boundary condition

    Directory of Open Access Journals (Sweden)

    Giovanni Pitari

    2017-12-01

    Full Text Available Two independent chemistry-transport models with troposphere-stratosphere coupling are used to quantify the different components of the radiative forcing (RF from aircraft emissions of NOx, i.e., the University of L'Aquila climate-chemistry model (ULAQ-CCM and the University of Oslo chemistry-transport model (Oslo-CTM3. The tropospheric NOx enhancement due to aircraft emissions produces a short-term O3 increase with a positive RF (+17.3 mW/m2 (as an average value of the two models. This is partly compensated by the CH4 decrease due to the OH enhancement (−9.4 mW/m2. The latter is a long-term response calculated using a surface CH4 flux boundary condition (FBC, with at least 50 years needed for the atmospheric CH4 to reach steady state. The radiative balance is also affected by the decreasing amount of CO2 produced at the end of the CH4 oxidation chain: an average CO2 accumulation change of −2.2 ppbv/yr is calculated on a 50 year time horizon (−1.6 mW/m2. The aviation perturbed amount of CH4 induces a long-term response of tropospheric O3 mostly due to less HO2 and CH3O2 being available for O3 production, compared with the reference case where a constant CH4 surface mixing ratio boundary condition is used (MBC (−3.9 mW/m2. The CH4 decrease induces a long-term response of stratospheric H2O (−1.4 mW/m2. The latter finally perturbs HOx and NOx in the stratosphere, with a more efficient NOx cycle for mid-stratospheric O3 depletion and a decreased O3 production from HO2+NO in the lower stratosphere. This produces a long-term stratospheric O3 loss, with a negative RF (−1.2 mW/m2, compared with the CH4 MBC case. Other contributions to the net NOx RF are those due to NO2 absorption of UV-A and aerosol perturbations (the latter calculated only in the ULAQ-CCM. These comprise: increasing sulfate due to more efficient oxidation of SO2, increasing inorganic and organic nitrates and the net aerosols indirect effect on warm clouds

  8. 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

  9. Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces.

    Science.gov (United States)

    Qin, Wu; Li, Xin; Bian, Wen-Wen; Fan, Xiu-Juan; Qi, Jing-Yao

    2010-02-01

    There is increasing attention in the unique biological and medical properties of graphene, and it is expected that biomaterials incorporating graphene will be developed for the graphene-based drug delivery systems and biomedical devices. Despite the importance of biomolecules-graphene interactions, a detailed understanding of the adsorption mechanism and features of biomolecules onto the surfaces of graphene is lacking. To address this, we have performed density functional theory (DFT) and molecular dynamics (MD) methods exploring the adsorption geometries, adsorption energies, electronic band structures, adsorption isotherms, and adsorption dynamics of l-leucine (model biomolecule)/graphene composite system. DFT calculations confirmed the energetic stability of adsorption model and revealed that electronic structure of graphene can be controlled by the adsorption direction of l-leucine. MD simulations further investigate the potential energy and van der Waals energy for the interaction processes of l-leucine/graphene system at different temperatures and pressures. We find that the van der Waals interaction between the l-leucine and the graphene play a dominant role in the adsorption process under a certain range of temperature and pressure, and the l-leucine molecule could be adsorbed onto graphene spontaneously in aqueous solution.

  10. Surface Characterization and Grain Size Calculation of Silver Films Deposited by Thermal Evaporation

    Science.gov (United States)

    Maqbool, Muhammad; Khan, Tahirzeb

    Thin films of pure silver were deposited on glass substrate by thermal evaporation process at room temperature. Surface characterization of the films was performed using X-ray diffraction (XRD) and Atomic Force Microscopy (AFM). Thickness of the films varied between 20 nm and 60 nm. XRD analysis provided a sharp peak at 38.75° from silver. These results indicated that the films deposited on glass substrates at room temperature are crystalline. 3D and top view pictures of the films were obtained by AFM to study the grain size and its dependency on various factors. Grain sizes were calculated using the XRD results and Scherer's formula. Average grain size increased with the thickness of the deposited films. A minimum grain size of 8 nm was obtained for 20 nm thick films, reaching a maximum value of 41.9 nm when the film size reaches 60 nm. We could not find any sequential variation in the grain size with the growth rate.

  11. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2(+).

    Science.gov (United States)

    Li, Y Q; Zhang, P Y; Han, K L

    2015-03-28

    A global many-body expansion potential energy surface is reported for the electronic ground state of CH2 (+) by fitting high level ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pV6Z basis set. The topographical features of the new global potential energy surface are examined in detail and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. In turn, in order to validate the potential energy surface, a test theoretical study of the reaction CH(+)(X(1)Σ(+))+H((2)S)→C(+)((2)P)+H2(X(1)Σg (+)) has been carried out with the method of time dependent wavepacket on the title potential energy surface. The total integral cross sections and the rate coefficients have been calculated; the results determined that the new potential energy surface can both be recommended for dynamics studies of any type and as building blocks for constructing the potential energy surfaces of larger C(+)/H containing systems.

  12. 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.

  13. Numerical calculation of the geometric efficiency of circular detector and surface source arrangements

    International Nuclear Information System (INIS)

    Wilson, O.J.

    1980-05-01

    This report describes a numerical technique of determining the geometric efficiency of circular detector and various surface source arrangements. Circular sources are primarily discussed, but most other surface shapes can be accommodated by the technique

  14. MO LCAO approximation in solid state approach for calculations of electronic structure of a crystal surface and chemisorbed molecule

    International Nuclear Information System (INIS)

    Tapilin, V.M.

    1982-01-01

    A scheme of calculation of the electronic structure of a solid state surface and chemisorbed molecules is discussed. The method of the Green's function and MO LCAO approximation are used which permits to perform calculations, taking into account the whole crystal but not its fragment only, with the accuracy adopted by quantum chemistry. Results of model calculations are presented: chemisorption of hydrogen-like atom on the (100) face of the one-band crystal model and dispersion curves for the density of states of nickel (100) face. (Auth.)

  15. Understanding the adsorption behavior of surface active molecules on ZnO nanostructures by experimental and first-principles calculations.

    Science.gov (United States)

    Singh, Baljinder; Singh, Satvinder; Singh, Janpreet; Saini, G S S; Mehta, D S; Singh, Gurinder; Tripathi, S K; Kaura, Aman

    2015-11-11

    Zinc oxide (ZnO) nanostructures with different morphologies are prepared in the presence of surface active molecules such as sodium dodecyl sulphate (SDS), Tween 80 and Triton X-100 by a chemical method. The experimental and first principles methods are employed to understand the microscopic origin of the asymmetric growth mechanism of ZnO in the presence of various surface active molecules. Effect of increase in the amount of surface active molecules and temperature is studied on the growth morphology of ZnO. An innovative method is developed to synthesize ZnO nanowires (NWs) in the presence of SDS. Spherical nanoparticles (NPs) to spherical clusters are obtained in the presence of Triton X-100 and Tween 80. These results are then supported by first principles calculations. The adsorption of the -OH functional group on both polar and nonpolar surfaces of ZnO is modelled by using density functional theory (DFT). The calculated binding energy (BE) is almost equivalent on both the surfaces with no preference on any particular surface. The calculated value of BE shows that the -OH group is physio-adsorbed on both the surfaces. This results in the spherical morphology of nanoparticles prepared in the presence of Tween 80. Bader charge analysis shows that the charge transfer mainly takes place on top two layers of the ZnO(101[combining macron]0) surface. The absence of high values of electron localization function (ELF) reflects the lack of covalent bonding between the -OH group and the ZnO(101[combining macron]0) surface.

  16. 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...

  17. 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...... a polycrystalline surface. Comparison is made with independent theoretical data for the surface core-level eigenvalue shift, and the much debated role of the so-called initial-and final-state contributions to the SCLS is discussed....

  18. 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

  19. Validity of the formalism of calculation in surface TG-43 brachytherapy high dose rate

    International Nuclear Information System (INIS)

    Granero, D.; Perez-Calatayud, J.; Vijande, J.; Ballester, F.; Rivard, M. J.

    2013-01-01

    The purpose of this work is to evaluate the clinical implications and limitations in implant surface with a source of HDR very close or in contact with the surface of the skin, also studied the effect of bolus on the implant. The two available radionuclides have been studied commercially in HDR, Ir-192 and Co-60 units. (Author)

  20. Ab initio molecular dynamics calculations on reactions of molecules with metal surfaces

    NARCIS (Netherlands)

    Nattino, Francesco

    2015-01-01

    Reactions on metal surfaces are of scientific interest due to the tremendous relevance of heterogeneous catalysis. Single crystal surfaces under controlled physical conditions are generally employed as a model for the real catalysts, with the aim of improving the fundamental understanding of the

  1. 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

    of photoemission spectra from W single crystals. The nondirect as well as the direct models for bulk photoemission processes are investigated. The emission from the three low-index surfaces (100), (110), and (111) exhibits strong dependence on direction and acceptance cone. According to the present band model...... there should essentially be no emission normal to the (110) face for photon energies between 9.4 and 10.6 eV. Experimental observation of emission in this gap, however, implies effects not included in the simple bulk models. In particular, effects arising from surface emission have been considered, i.......e., emission of those electrons which are excited in a single-step process from initial states near the surface to final states outside the crystal. The electrons that are emitted from the surface in directions perpendicular to the crystal planes carry information on the one-dimensional surface density...

  2. 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.

  3. Concentrations of selected constituents in surface-water and streambed-sediment samples collected from streams in and near an area of oil and natural-gas development, south-central Texas, 2011-13

    Science.gov (United States)

    Opsahl, Stephen P.; Crow, Cassi L.

    2014-01-01

    During 2011–13, the U.S. Geological Survey, in cooperation with the San Antonio River Authority and the Guadalupe-Blanco River Authority, analyzed surface-water and streambed-sediment samples collected from 10 sites in the San Antonio River Basin to provide data for a broad range of constituents that might be associated with hydraulic fracturing and the produced waters that are a consequence of hydraulic fracturing. Among surface-water samples, all sulfide concentrations were less than the method detection limit of 0.79 milligrams per liter. Four glycols—diethylene glycol, ethylene glycol, propylene glycol, and triethylene glycol—were analyzed for in surface-water samples collected for this study, and none were detected. Of the 91 semivolatile organic compounds analyzed for this study, there were six detections, all but one of which were in storm-runoff samples. The base-flow sample collected at the San Antonio River at Goliad, Tex. (SAR Goliad), site contained bis(2-ethylhexyl) phthalate, a plasticizer in polyvinyl chloride and a constituent in hydraulic fracturing fluids. The storm-runoff samples collected at the San Antonio River near Elmendorf, Tex. (SAR Elmendorf), and Ecleto Creek at County Road 326 near Runge, Tex. (Ecleto 2), sites also contained bis(2-ethylhexyl) phthalate. The storm-runoff sample collected at the SAR Elmendorf site contained the plasticizer diethyl phthalate. Both storm-runoff samples collected at the Ecleto Creek near Runge, Tex. (Ecleto 1), and Ecleto 2 sites contained benzyl alcohol, a solvent commonly used in paints. Of the 67 volatile organic compounds analyzed in this study, there were a total of six detections, all of which were in base-flow samples. The surface-water sample collected at the SAR Elmendorf site contained bromodichloromethane, dibromochloromethane, and trichloromethane, all of which are disinfection byproducts associated with the chlorination of municipal water supplies and of treated municipal wastewater. The

  4. 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

  5. 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.

  6. 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

  7. Calculation of a solid/liquid surface tension: A methodological study

    Science.gov (United States)

    Dreher, T.; Lemarchand, C.; Soulard, L.; Bourasseau, E.; Malfreyt, P.; Pineau, N.

    2018-01-01

    The surface tension of a model solid/liquid interface constituted of a graphene sheet surrounded by liquid methane has been computed using molecular dynamics in the Kirkwood-Buff formalism. We show that contrary to the fluid/fluid case, the solid/liquid case can lead to different structurations of the first fluid layer, leading to significantly different values of surface tension. Therefore we present a statistical approach that consists in running a series of molecular simulations of similar systems with different initial conditions, leading to a distribution of surface tensions from which an average value and uncertainty can be extracted. Our results suggest that these distributions converge as the system size increases. Besides we show that surface tension is not particularly sensitive to the choice of the potential energy cutoff and that long-range corrections can be neglected contrary to what we observed in the liquid/vapour interfaces. We have not observed the previously reported commensurability effect.

  8. 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....

  9. 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.

  10. 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

  11. 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

    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...

  12. Equations for calculating orbiter surface erosion and breakage rates in IUS and SSUS SRM exhaust plumes

    Science.gov (United States)

    Wilson, S. W.

    1978-01-01

    Equations and coefficients for calculating the flux of solid particles in the exhaust plumes of the interim upper stage and SSUS solid rocket motors (SRM) are considered. Modifications required to account for the independent motions of the orbiter and the SRM, such as will result during an on-orbit SRM firing are described.

  13. Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

    NARCIS (Netherlands)

    Rusu, P.C.; Brocks, G.

    2006-01-01

    Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these changes for several (fluorinated) thiolate molecules adsorbed

  14. 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.

  15. 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...

  16. 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

  17. 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

  18. Lack of precision of burn surface area calculation by UK Armed Forces medical personnel.

    Science.gov (United States)

    Martin, Niall A J; Lundy, Jonathan B; Rickard, Rory F

    2014-03-01

    Accurate determination of the severity of burn is essential for the care of thermally injured patients. We aimed to examine the accuracy and precision of TBSA calculation performed by specialist military burn care providers and non-specialist but experienced military clinicians. Using a single case example with photographic montages and a modified Lund and Browder chart, the two cohorts of clinicians were each given 10min to map and calculate the case example TBSA involvement. The accuracy and precision of results from the two cohorts were compared to a set standard %TBSA. The set standard %TBSA involvement was 64.5%. Mean %TBSA mapped by non-specialists (52.53±10.03%) differed significantly from the set standard (pburn care providers (65.68±10.29%; p=0.622). However, when comparing precision of calculation of TBSA burned, there was no evidence of a difference in heterogeneity of results between the two cohorts (F test, p=0.639; Levene's test, p=0.448). These results indicate that experienced military burn care providers overall more accurately assess %TBSA burned than relatively inexperienced clinicians. However, results demonstrate a lack of precision in both groups. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

  19. Calculation of Surface Tensions of Polar Mixtures with a Simplified Gradient Theory Model

    DEFF Research Database (Denmark)

    Zuo, You-Xiang; Stenby, Erling Halfdan

    1996-01-01

    Key Words: Thermodynamics, Simplified Gradient Theory, Surface Tension, Equation of state, Influence Parameter.In this work, assuming that the number densities of each component in a mixture across the interface between the coexisting vapor and liquid phases are linearly distributed, we developed...

  20. Geo-ecology of surface atmosphere of Tomsk and methodology for the ecological risk calculation

    Science.gov (United States)

    Ivanova, E. V.; Anisimov, M. V.; Kuznetsova, U. N.; Taldonova, N. V.; Petrova, A. V.

    2018-01-01

    The present study presents new methodological approach of environmental assessment of surface atmosphere layer based on principles of non equilibrium dynamics. The role of natural and technogenic factors in forming areas of dust and airborne pollution is determined. The results of the study of ecological risk from atmosphere chemical pollution of the town are presented.

  1. Equations for the calculation of N- and P-load on surface waters

    NARCIS (Netherlands)

    Steenvoorden, J.H.A.M.

    1983-01-01

    Nutrient loadson surface and ground waters is the result of inputs from various sources. For the development of a plan for water management information is needed about the consequences of alternative scenarios. Therefore mathematica! approaches have been developed for the contributions by the

  2. 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.

  3. 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.)

  4. A new simplified model to calculate surface temperature and heat transfer of radiant floor heating and cooling systems

    DEFF Research Database (Denmark)

    Wu, Xiaozhou; Zhao, Jianing; Olesen, Bjarne W.

    2015-01-01

    In this paper, a new simplified model to calculate surface temperature and heat transfer of radiant floor heating and cooling system was proposed and established using the conduction shape factor. Measured data from references were used to validate the proposed model. The results showed...... that the maximum differences between the calculated surface temperature and heat transfer using the proposed model and the measured data were 0.8 ºC and 8.1 W/m2 for radiant floor heating system when average water temperature between 40 ºC and 60 ºC. For the corresponding values were 0.3 ºC and 2.0 W/m2...... for radiant floor cooling systems when average water temperature between 10 ºC and 20 ºC. Numerically simulated data in this study were also used to validate the proposed model. The results showed that the surface temperature and heat transfer of radiant floor calculated by the proposed model agreed very well...

  5. Analytical Calculation of Magnetic Field Distribution and Stator Iron Losses for Surface-Mounted Permanent Magnet Synchronous Machines

    Directory of Open Access Journals (Sweden)

    Zhen Tian

    2017-03-01

    Full Text Available Permanent-magnet synchronous machines (PMSMs are widely used in electric vehicles owing to many advantages, such as high power density, high efficiency, etc. Iron losses can account for a significant component of the total loss in permanent-magnet (PM machines. Consequently, these losses should be carefully considered during the PMSM design. In this paper, an analytical calculation method has been proposed to predict the magnetic field distribution and stator iron losses in the surface-mounted permanent magnet (SPM synchronous machines. The method introduces the notion of complex relative air-gap permeance to take into account the effect of slotting. The imaginary part of the relative air-gap permeance is neglected to simplify the calculation of the magnetic field distribution in the slotted air gap for the surface-mounted permanent-magnet (SPM machine. Based on the armature reaction magnetic field analysis, the stator iron losses can be estimated by the modified Steinmetz equation. The stator iron losses under load conditions are calculated according to the varying d-q-axis currents of different control methods. In order to verify the analysis method, finite element simulation results are compared with analytical calculations. The comparisons show good performance of the proposed analytical method.

  6. First-Principles Calculations of the Adsorption of Nitromethane and 1,1-Diamino-2,2-dinitroethylene (FOX-7) Molecules on the Al(111) Surface

    National Research Council Canada - National Science Library

    Sorescu, Dan

    2003-01-01

    .... Based on these calculations, we have determined that both dissociative and nondissociative adsorption mechanisms are possible, depending on the molecular orientation and the particular surface sites involved...

  7. 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.

  8. 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.

  9. 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...

  10. 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.

  11. Global land surface climate analysis based on the calculation of a modified Bowen ratio

    Science.gov (United States)

    Han, Bo; Lü, Shihua; Li, Ruiqing; Wang, Xin; Zhao, Lin; Zhao, Cailing; Wang, Danyun; Meng, Xianhong

    2017-05-01

    A modified Bowen ratio (BRm), the sign of which is determined by the direction of the surface sensible heat flux, was used to represent the major divisions in climate across the globe, and the usefulness of this approach was evaluated. Five reanalysis datasets and the results of an offline land surface model were investigated. We divided the global continents into five major BRm zones using the climatological means of the sensible and latent heat fluxes during the period 1980-2010: extremely cold, extremely wet, semi-wet, semi-arid and extremely arid. These zones had BRm ranges of (-∞, 0), (0, 0.5), (0.5, 2), (2, 10) and (10, +∞), respectively. The climatological mean distribution of the Bowen ratio zones corresponded well with the K¨oppen-like climate classification, and it reflected well the seasonal variation for each subdivision of climate classification. The features of climate change over the mean climatological BRm zones were also investigated. In addition to giving a map-like classification of climate, the BRm also reflects temporal variations in different climatic zones based on land surface processes. An investigation of the coverage of the BRm zones showed that the extremely wet and extremely arid regions expanded, whereas a reduction in area was seen for the semi-wet and semi-arid regions in boreal spring during the period 1980-2010. This indicates that the arid regions may have become drier and the wet regions wetter over this period of time.

  12. 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

  13. 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

  14. 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).

  15. 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

  16. 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.

  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. 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

  19. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    Science.gov (United States)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  20. Gold nanoparticle dimer plasmonics: finite element method calculations of the electromagnetic enhancement to surface-enhanced Raman spectroscopy.

    Science.gov (United States)

    McMahon, Jeffrey M; Henry, Anne-Isabelle; Wustholz, Kristin L; Natan, Michael J; Freeman, R Griffith; Van Duyne, Richard P; Schatz, George C

    2009-08-01

    Finite element method calculations were carried out to determine extinction spectra and the electromagnetic (EM) contributions to surface-enhanced Raman spectroscopy (SERS) for 90-nm Au nanoparticle dimers modeled after experimental nanotags. The calculations revealed that the EM properties depend significantly on the junction region, specifically the distance between the nanoparticles for spacings of less than 1 nm. For extinction spectra, spacings below 1 nm lead to maxima that are strongly red-shifted from the 600-nm plasmon maximum associated with an isolated nanoparticle. This result agrees qualitatively well with experimental transmission electron microscopy images and localized surface plasmon resonance spectra that are also presented. The calculations further revealed that spacings below 0.5 nm, and especially a slight fusing of the nanoparticles to give tiny crevices, leads to EM enhancements of 10(10) or greater. Assuming a uniform coating of SERS molecules around both nanoparticles, we determined that regardless of the separation, the highest EM fields always dominate the SERS signal. In addition, we determined that for small separations less than 3% of the molecules always contribute to greater than 90% of the signal.

  1. 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

  2. The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations.

    Science.gov (United States)

    Rimola, Albert; Ugliengo, Piero

    2009-04-14

    The reaction of glycine (Gly) with a strained (SiO)(2) four-membered ring defect (D2) at the surface of an interstellar silica grain dust has been studied at ONIOM2[B3LYP/6-31+G(d,p):MNDO] level within a cluster approach in the context of hypothetical reactions occurring in the interstellar medium. The D2 opens up exothermically for reaction with Gly (Delta(r)U(0)=-26.3 kcal mol(-1)) to give a surface mixed anhydride S(surf)-O-C([double bond, length as m-dash]O)-CH(2)NH(2) as a product. The reaction barriers, DeltaU( not equal)(0), are 0.1 and 10.4 kcal mol(-1) for reactive channels involving COOH and NH(2) as attacking groups, respectively. Calculations show the surface mixed anhydride to be rather stable under the action of interstellar processes, such as reactions with isolated H(2)O and NH(3) molecules or the exposure to cosmic rays and UV radiation. The hydrolysis of the surface mixed anhydride to release again Gly was modelled by microsolvation (from 1 to 4 H(2)O molecules) mimicking what could have happened to the interstellar dust after seeding the primordial ocean in the early Earth. Results for these calculations show that the reaction is exergonic and activated, the Delta(r)G(298) becoming more negative and the DeltaG( not equal)(298) being dramatically reduced as a function of increasing number of H(2)O molecules. The present results are relevant because they show that defects present at interstellar dust surfaces could have played a significant role in capturing, protecting and delivering essential prebiotic compounds on the early Earth.

  3. 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.)

  4. Copper(II) adsorption on the kaolinite(001) surface: Insights from first-principles calculations and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Xiang-Ping, E-mail: kxp2004@163.com; Wang, Juan, E-mail: juaner80@163.com

    2016-12-15

    Highlights: • Several issues about Cu(II) adsorption on the kaolinite (0 0 1) surface were solved. • Complexation of water molecules with Cu(II) was considered for adsorption complex. • Charge transfer and bonding mechanism of Cu–O{sub s} (surface oxygen) were explored. - Abstract: The adsorption behavior of Cu(II) on the basal hydroxylated kaolinite(001) surface in aqueous environment was investigated by first-principles calculations and molecular dynamics simulations. Structures of possible monodentate and bidentate inner-sphere adsorption complexes of Cu(II) were examined, and the charge transfer and bonding mechanism were analyzed. Combining the binding energy of complex, the radial distribution function of Cu(II) with oxygen and the extended X-ray absorption fine structure data, monodentate complex on site of surface oxygen with “upright” hydrogen and bidentate complex on site of two oxygens (one with “upright” hydrogen and one with “lying” hydrogen) of single Al center have been found to be the major adsorption species of Cu(II). Both adsorption species are four-coordinated with a square planar geometry. The distribution of surface hydroxyls with “lying” hydrogen around Cu(II) plays a key role in the structure and stability of adsorption complex. Upon the Mulliken population analysis and partial density of states, charge transfer occurs with Cu(II) accepting some electrons from both surface oxygens and aqua oxygens, and the bonding Cu 3d-O 2p state filling is primarily responsible for the strong covalent interaction of Cu(II) with surface oxygen.

  5. 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.

  6. 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

  7. Urban Climate Station Site Selection Through Combined Digital Surface Model and Sun Angle Calculations

    Science.gov (United States)

    Kidd, Chris; Chapman, Lee

    2012-01-01

    Meteorological measurements within urban areas are becoming increasingly important due to the accentuating effects of climate change upon the Urban Heat Island (UHI). However, ensuring that such measurements are representative of the local area is often difficult due to the diversity of the urban environment. The evaluation of sites is important for both new sites and for the relocation of established sites to ensure that long term changes in the meteorological and climatological conditions continue to be faithfully recorded. Site selection is traditionally carried out in the field using both local knowledge and visual inspection. This paper exploits and assesses the use of lidar-derived digital surface models (DSMs) to quantitatively aid the site selection process. This is acheived by combining the DSM with a solar model, first to generate spatial maps of sky view factors and sun-hour potential and second, to generate site-specific views of the horizon. The results show that such a technique is a useful first-step approach to identify key sites that may be further evaluated for the location of meteorological stations within urban areas.

  8. 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

  9. 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.

  10. Sensitivity of thermal inertia calculations to variations in environmental factors. [in mapping of Earth's surface by remote sensing

    Science.gov (United States)

    Kahle, A. B.; Alley, R. E.; Schieldge, J. P.

    1984-01-01

    The sensitivity of thermal inertia (TI) calculations to errors in the measurement or parameterization of a number of environmental factors is considered here. The factors include effects of radiative transfer in the atmosphere, surface albedo and emissivity, variations in surface turbulent heat flux density, cloud cover, vegetative cover, and topography. The error analysis is based upon data from the Heat Capacity Mapping Mission (HCMM) satellite for July 1978 at three separate test sites in the deserts of the western United States. Results show that typical errors in atmospheric radiative transfer, cloud cover, and vegetative cover can individually cause root-mean-square (RMS) errors of about 10 percent (with atmospheric effects sometimes as large as 30-40 percent) in HCMM-derived thermal inertia images of 20,000-200,000 pixels.

  11. 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.

  12. Crystal structure, DFT study, hirshfeld surface and PIXEL energy calculations of benzimidazolium and hexadecylaminium hydrogen maleate salts

    Science.gov (United States)

    Padmavathy, R.; Karthikeyan, N.; Sathya, D.; Jagan, R.; Kumar, R. Mohan; Sivakumar, K.

    2017-05-01

    Two new organic dicarboxylate salts, namely Benzimidazolium hydrogen maleate (BHM) (1) and Hexadecylaminium hydrogen maleate (HDHM) (2) have been prepared and characterized by single crystal X-ray diffraction, FT-IR and TG/DTA analysis. The crystal structures of both the compounds are stabilized by intramolecular Osbnd H⋯O and intermolecular Nsbnd H⋯O,Csbnd H⋯O hydrogen bonds. The supramolecular structure of the salts consists of various ring motifs generating diverse 2D and 3D architectures. The structural parameters were correlated with computed geometrical parameters obtained from DFT/B3LYP quantum chemical calculations using 6-31++g(d,p) basis set. The experimentally determined vibrational frequencies were matched with theoretically achieved FTIR modes and the complete vibrational assignments were done based on PED calculations. The TG/DTA studies reveal the thermal stability of the title compounds. Molecular electrostatic potential mapping were drawn to understand the chemical reactivity based on their charge distribution. The Frontier Molecular orbitals and other related molecular energies were evaluated using the same theoretical calculations. Hirshfeld surface analysis and its associated fingerprint plots were visualised to make clear signs on entity of intermolecular contacts and their impact on crystal packing. The intermolecular and lattice energies of the compounds were studied using PIXELC method to elucidate the quantitative information on interactions appeared between the molecules.

  13. Role of dbnd NOH intermolecular interactions in oxime derivatives via Crystal structure, Hirshfeld surface, PIXELC and DFT calculations

    Science.gov (United States)

    Purushothaman, Gayathri; Thiruvenkatam, Vijay

    2017-11-01

    Oximes are building block of organic synthesis and they have wide range applications in laboratories, industries, and pharmaceutical as antidotes. Herein we report the crystal structures of oxime derivative Beta-p-Dimethylaminodeoxybenzionoxime (I) and o-Chloro-p-dimethylaminodeoxybenzion (II) the precursor molecule of o-Chloro-p-dimethylaminodeoxybenzionoxime and their intermolecular interactions studies through Hirshfeld surface & 2D-fingerprint plot analysis along with PIXELC and DFT calculations. The packing arrangements in I and II are driven by Osbnd H⋯N and Osbnd H⋯C interactions respectively. The Osbnd H⋯N hydrogen bonding in I facilitates the formation of the dimer with the motif of R (22(6)), whereas in II absence of oxime moiety (dbnd NOH) restricts the dimer formation. The 2D-fingerprint plot shows the close contacts for the intermolecular interactions in I & II. The PIXELC calculation of II suggests Osbnd H⋯C contributes for intermolecular interaction that stabilizes the crystal packing with the total energy value of 60.4 kcal/mol. The DFT calculation using B3LYP with 6-311G (d, p) functional set for both the derivatives shows a small deviation in the benzene ring (I) and chlorobenzene ring (II) with the RMSD value of 0.5095 Å and 0.8472 Å respectively.

  14. Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface.

    Science.gov (United States)

    Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

    2013-06-07

    To understand the reactivity and mechanism of the OH + NH3 → H2O + NH2 gas-phase reaction, which evolves through wells in the entrance and exit channels, a detailed dynamics study was carried out using quasi-classical trajectory calculations. The calculations were performed on an analytical potential energy surface (PES) recently developed by our group, PES-2012 [Monge-Palacios et al. J. Chem. Phys. 138, 084305 (2013)]. Most of the available energy appeared as H2O product vibrational energy (54%), reproducing the only experimental evidence, while only the 21% of this energy appeared as NH2 co-product vibrational energy. Both products appeared with cold and broad rotational distributions. The excitation function (constant collision energy in the range 1.0-14.0 kcal mol(-1)) increases smoothly with energy, contrasting with the only theoretical information (reduced-dimensional quantum scattering calculations based on a simplified PES), which presented a peak at low collision energies, related to quantized states. Analysis of the individual reactive trajectories showed that different mechanisms operate depending on the collision energy. Thus, while at high energies (E(coll) ≥ 6 kcal mol(-1)) all trajectories are direct, at low energies about 20%-30% of trajectories are indirect, i.e., with the mediation of a trapping complex, mainly in the product well. Finally, the effect of the zero-point energy constraint on the dynamics properties was analyzed.

  15. A review on data and predictions of water dielectric spectra for calculations of van der Waals surface forces.

    Science.gov (United States)

    Wang, Jianlong; Nguyen, Anh V

    2017-12-01

    Van der Waals forces are one of the important components of intermolecular, colloidal and surface forces governing many phenomena and processes. The latest examples include the colloidal interactions between hydrophobic colloids and interfaces in ambient (non-degassed) water in which dissolved gases and nanobubbles are shown to affect the van der Waals attractions significantly. The advanced computation of van der Waals forces in aqueous systems by the Lifshitz theory requires reliable data for water dielectric spectra. In this paper we review the available predictions of water dielectric spectra for calculating colloidal and surface van der Waals forces. Specifically, the available experimental data for the real and imaginary parts of the complex dielectric function of liquid water in the microwave, IR and UV regions and various corresponding predictions of the water spectra are critically reviewed. The data in the UV region are critical, but the available predictions are still based on the outdated data obtained in 1974 (for frequency only up to 25.5eV). We also reviewed and analysed the experimental data obtained for the UV region in 2000 (for frequency up to 50eV) and 2015 (for frequency up to 100eV). The 1974 and 2000 data require extrapolations to higher frequencies needed for calculating the van der Waals forces but remain inaccurate. Our analysis shows that the latest data of 2015 do not require the extrapolation and can be used to reliably calculate van der Waals forces. The most recent water dielectric spectra gives the (non-retarded) Hamaker constant, A=5.20×10 -20 J, for foam films of liquid water. This review provides the most updated and reliable water dielectric spectra to compute van der Waals forces in aqueous systems. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities

    International Nuclear Information System (INIS)

    Kedziora, G.S.; Shavitt, I.

    1997-01-01

    Potential energy and dipole moment surfaces for the water molecule have been generated by multireference singles-and-doubles configuration interaction calculations using a large basis set of the averaged-atomic-natural-orbital type and a six-orbital-six-electron complete-active-space reference space. The surfaces are suitable for modeling vibrational transitions up to about 11000cm -1 above the ground state. A truncated singular-value decomposition method has been used to fit the surfaces. This fitting method is numerically stable and is a useful tool for examining the effectiveness of various fitting function forms in reproducing the calculated surface points and in extrapolating beyond these points. The fitted surfaces have been used for variational calculations of the 30 lowest band origins and the corresponding band intensities for transitions from the ground vibrational state. With a few exceptions, the results compare well with other calculations and with experimental data. copyright 1997 American Institute of Physics

  17. 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.

  18. Boundary lubrication of articular cartilage: role of synovial fluid constituents.

    Science.gov (United States)

    Schmidt, Tannin A; Gastelum, Nicholas S; Nguyen, Quynhhoa T; Schumacher, Barbara L; Sah, Robert L

    2007-03-01

    To determine whether the synovial fluid (SF) constituents hyaluronan (HA), proteoglycan 4 (PRG4), and surface-active phospholipids (SAPL) contribute to boundary lubrication, either independently or additively, at an articular cartilage-cartilage interface. Cartilage boundary lubrication tests were performed with fresh bovine osteochondral samples. Tests were performed using graded concentrations of SF, HA, and PRG4 alone, a physiologic concentration of SAPL, and various combinations of HA, PRG4, and SAPL at physiologic concentrations. Static (mu(static, Neq)) and kinetic () friction coefficients were calculated. Normal SF functioned as an effective boundary lubricant both at a concentration of 100% ( = 0.025) and at a 3-fold dilution ( = 0.029). Both HA and PRG4 contributed independently to a low mu in a dose-dependent manner. Values of decreased from approximately 0.24 in phosphate buffered saline to 0.12 in 3,300 mug/ml HA and 0.11 in 450 mug/ml PRG4. HA and PRG4 in combination lowered mu further at the high concentrations, attaining a value of 0.066. SAPL at 200 mug/ml did not significantly lower mu, either independently or in combination with HA and PRG4. The results described here indicate that SF constituents contribute, individually and in combination, both at physiologic and pathophysiologic concentrations, to the boundary lubrication of apposing articular cartilage surfaces. These results provide insight into the nature of the boundary lubrication of articular cartilage by SF and its constituents. They therefore provide insight regarding both the homeostatic maintenance of healthy joints and pathogenic processes in arthritic disease.

  19. 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

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

    Science.gov (United States)

    Motagamwala, Ali Hussain; Dumesic, James A

    2016-05-24

    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.

  1. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    International Nuclear Information System (INIS)

    Ferreira, Ary R.; Küçükbenli, Emine; Gironcoli, Stefano de; Souza, Wladmir F.; Chiaro, Sandra Shirley X.; Konstantinova, Elena; Leitão, Alexandre A.

    2013-01-01

    Highlights: • Some γ-Alumina surface models already reported in the literature were revisited. • From statistical thermodynamics experimental volcano-type curve was simulated. • From GIPAW calculations H-1 MAS NMR spectra also could be simulated. - Abstract: The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the Al III centers at OH coverages of 9.0 and 6.0 OH/nm 2 . We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of Al III centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the 1 H MAS NMR spectra under high vacuum conditions (10 -5 Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834] validate further the

  2. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, Ary R. [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil); Küçükbenli, Emine [École Polytechnique Fédérale de Lausanne (EPFL), STI IMX THEOS, CH-1015 Lausanne (Switzerland); Gironcoli, Stefano de [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Condensed Matter Theory Sector, Via Bonomea 265, I-34136 Trieste (Italy); CNR-IOM DEMOCRITOS Simulation Center, Via Bonomea 265, I-34136 Trieste (Italy); Souza, Wladmir F.; Chiaro, Sandra Shirley X. [PETROBRAS-CENPES, Ilha do Fundão, Rio de Janeiro, RJ 21941-915 (Brazil); Konstantinova, Elena [IFSudeste MG, Department of Natural Sciences, Juiz de Fora, MG 36080-001 (Brazil); Leitão, Alexandre A., E-mail: alexandre.leitao@ufjf.edu.br [Universidade Federal de Juiz de Fora (UFJF), Department of Chemistry, Juiz de Fora, MG 36036-330 (Brazil)

    2013-09-23

    Highlights: • Some γ-Alumina surface models already reported in the literature were revisited. • From statistical thermodynamics experimental volcano-type curve was simulated. • From GIPAW calculations H-1 MAS NMR spectra also could be simulated. - Abstract: The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the Al{sub III} centers at OH coverages of 9.0 and 6.0 OH/nm{sup 2}. We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of Al{sub III} centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the {sup 1}H MAS NMR spectra under high vacuum conditions (10{sup -5} Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834

  3. 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

  4. 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.

  5. 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.

  6. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations

    Directory of Open Access Journals (Sweden)

    Yingfeng Li

    2013-05-01

    Full Text Available The ways in which carbon atoms coalesce over the steps on copper (111 surface are ascertained by density functional theory (DFT calculations in the context of chemical vapor deposition (CVD growth of graphene. Two strategies, (1 by putting carbon atoms on and under the steps separately and (2 by importing additional carbon atoms between the ones separated by the steps, have been attempted to investigate if an over-step coalescence of carbon atoms could take place. Based on analyses about the optimized configurations and adsorption energies of carbon atoms nearby the steps, as well as the energy evolution curve of the system throughout the geometry optimizations process, we determined the main way in which graphene grows over the steps continuously: the carbon atoms, adsorbed additionally on the locations between the already existing ones which are separated by the steps, link them (these carbon atoms separated by the steps together. The direct over-step coalescence of the carbon atoms separated by the steps is very difficult, although the energy barrier preventing their coalescence can be weakened by importing carbon atoms on and under the steps gradually. Our results imply potential applications in directing the fabrication of graphene with particular structure by controlling the surface topography of copper substrate.

  7. 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

  8. Surface renewal model for heat transfer calculation between a porous solid wall and an internally heated bubbling pool

    International Nuclear Information System (INIS)

    Tourniaire, B.

    2005-01-01

    Full text of publication follows: This work has been performed in the frame of the study of severe accident of LWR involving core meltdown and failure of the reactor vessel with molten corium relocation in the reactor pit. One of the main issue in nuclear safety is the estimation of the time when the reactor cavity may fail due to the erosion of the basemat since it would lead to the contamination of the groundwater. The calculation of the basemat erosion velocity requires the knowledge of the heat transfer between the corium pool and the concrete. Due to the gas release (mainly CO 2 and H 2 O) resulting from the concrete erosion, two-phase flow heat transfers occur during molten core concrete interaction (MCCI). Two-phase flow heat transfer between a porous horizontal wall and an internally heated bubbling pool has been already extensively investigated on the experimental side by several authors (Kutateladze and Malenkov, Duignan et al, Bonnet et al, Bilbao y Leon et al). The effect of various parameters such as the physical properties of the fluid or the pool aspect ratio has been studied so that many experimental data are available. From dimensional analysis (Kutateladze-Malenkov, Bonnet et al) or theoretical approach (Konsetov) and from these experimental data, heat transfer correlations have been proposed based on usual non-dimensional groups as Nu, Pr, Ra, etc. Today, the most widely used correlation in MCCI study are those proposed by Konsetov and by Kutateladze and Malenkov. Comparisons of the results of these correlations with available experimental data show that not all tendencies are well reproduced. The main purpose of this paper is to present an alternative heat transfer correlation that can be used in MCCI study. This correlation has been proposed by Deckwer in the frame of the study of heat transfer in bubble column reactors dedicated to chemical engineering. This correlation has been deduced from a theoretical analysis based on a surface renewal

  9. 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.

  10. Combined quantum mechanics (TDDFT) and classical electrodynamics (Mie theory) methods for calculating surface enhanced Raman and hyper-Raman spectra.

    Science.gov (United States)

    Mullin, Jonathan; Valley, Nicholas; Blaber, Martin G; Schatz, George C

    2012-09-27

    Multiscale models that combine quantum mechanics and classical electrodynamics are presented, which allow for the evaluation of surface-enhanced Raman (SERS) and hyper-Raman scattering spectra (SEHRS) for both chemical (CHEM) and electrodynamic (EM) enhancement mechanisms. In these models, time-dependent density functional theory (TDDFT) for a system consisting of the adsorbed molecule and a metal cluster fragment of the metal particle is coupled to Mie theory for the metal particle, with the surface of the cluster being overlaid with the surface of the metal particle. In model A, the electromagnetic enhancement from plasmon-excitation of the metal particle is combined with the chemical enhancement associated with a static treatment of the molecule-metal structure to determine overall spectra. In model B, the frequency dependence of the Raman spectrum of the isolated molecule is combined with the enhancements determined in model A to refine the enhancement estimate. An equivalent theory at the level of model A is developed for hyper-Raman spectra calculations. Application to pyridine interacting with a 20 nm diameter silver sphere is presented, including comparisons with an earlier model (denoted G), which combines plasmon enhanced fields with gas-phase Raman (or hyper-Raman) spectra. The EM enhancement factor for spherical particles at 357 nm is found to be 10(4) and 10(6) for SERS and SEHRS, respectively. Including both chemical and electromagnetic mechanisms at the level of model A leads to enhancements on the order of 10(4) and 10(9) for SERS and SEHRS.

  11. Density Functional Theory Calculations of the Dissociation of H[2] on (100) 2H-MoS[2] Surfaces: A Key Step in the Hydroprocessing of Crude Oil

    Science.gov (United States)

    Todorova, Teodora; Alexiev, Valentin; Weber, Thomas

    2006-01-01

    Hydrogen activation on the (100) surface of MoS[2] structures was investigated by means of density functional theory calculations. Linear and quadratic synchronous transit methods with a conjugate gradient refinement of the saddle point were used to localize transition states. The calculations include heterolytic and homolytic dissociation of…

  12. Calculation of the Induced Charge Distribution on the Surface of a Metallic Nanoparticle Due to an Oscillating Dipole Using Discrete Dipole Approximation method

    Directory of Open Access Journals (Sweden)

    V. Fallahi

    2013-06-01

    Full Text Available In this paper, the interaction between an oscillating dipole moment and a Silver nanoparticle has been studied. Our calculations are based on Mie scattering theory and discrete dipole approximation(DDA method.At first, the resonance frequency due to excitingthe localized surface plasmons has been obtained using Mie scattering theory and then by exciting a dipole moment in theclose proximity of the nanoparticle, the induced charge distribution on the nanoparticle surface has been calculated. In our calculations, we have exploited the experimental data obtained by Johnson and Christy for dielectric function.

  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. An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N2 + N2 dissociation reactions.

    Science.gov (United States)

    Bender, Jason D; Valentini, Paolo; Nompelis, Ioannis; Paukku, Yuliya; Varga, Zoltan; Truhlar, Donald G; Schwartzentruber, Thomas; Candler, Graham V

    2015-08-07

    Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2⟶N2 + 2N and N2 + N2⟶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulations used a new potential energy surface for the N4 system; the surface is an improved version of one that was presented previously. In the QCT calculations, initial conditions were determined based on a two-temperature model that approximately separates the translational-rotational temperature from the vibrational temperature of the N2 diatoms. Five values from 8000 K to 30,000 K were considered for each of the two temperatures. Over 2.4 × 10(9) trajectories were calculated. We present results for ensemble-averaged dissociation rate constants as functions of the translational-rotational temperature T and the vibrational temperature T(v). The rate constant depends more strongly on T when T(v) is low, and it depends more strongly on T(v) when T is low. Quasibound reactant states contribute significantly to the rate constants, as do exchange processes at higher temperatures. We discuss two sets of runs in detail: an equilibrium test set in which T = T(v) and a nonequilibrium test set in which T(v) energy and a minor loss of rotational energy. In the nonequilibrium test set, as T(v) decreases while T is fixed, higher-j molecules contribute more significantly to the dissociation rate, dissociating trajectories tend to result in a greater rotational energy loss, and the dissociation probability's dependence on v weakens. In this way, as T(v) decreases, rotational energy appears to compensate for the decline in average vibrational energy in promoting dissociation. In both the equilibrium and nonequilibrium test sets, in every case, the average total internal energy loss in the

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. 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....

  20. 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

  1. STM imagery and density functional calculations of C60 fullerene adsorption on the 6H-SiC(0001)-3×3 surface

    Science.gov (United States)

    Ovramenko, T.; Spillebout, F.; Bocquet, F. C.; Mayne, A. J.; Dujardin, G.; Sonnet, Ph.; Stauffer, L.; Ksari, Y.; Themlin, J.-M.

    2013-04-01

    Scanning tunneling microscopy (STM) studies of the fullerene C60 molecule adsorbed on the silicon carbide SiC(0001)-3×3 surface, combined with density functional theory (DFT) calculations, show that chemisorption of individual C60 molecules occurs through the formation of one bond to one silicon adatom only in contrast to multiple bond formation on other semiconducting surfaces. We observe three stable adsorption sites with respect to the Si adatoms of the surface unit cell. Comprehensive DFT calculations give different adsorption energies for the three most abundant sites showing that van der Waals forces between the C60 molecule and the neighboring surface atoms need to be considered. The C60 molecules are observed to form small clusters even at low coverage indicating the presence of a mobile molecular precursor state and nonnegligible intermolecular interactions.

  2. An Efficient Vector-Raster Overlay Algorithm for High-Accuracy and High-Efficiency Surface Area Calculations of Irregularly Shaped Land Use Patches

    Directory of Open Access Journals (Sweden)

    Peng Xie

    2017-05-01

    Full Text Available The Earth’s surface is uneven, and conventional area calculation methods are based on the assumption that the projection plane area can be obtained without considering the actual undulation of the Earth’s surface and by simplifying the Earth’s shape to be a standard ellipsoid. However, the true surface area is important for investigating and evaluating land resources. In this study, the authors propose a new method based on an efficient vector-raster overlay algorithm (VROA-based method to calculate the surface areas of irregularly shaped land use patches. In this method, a surface area raster file is first generated based on the raster-based digital elevation model (raster-based DEM. Then, a vector-raster overlay algorithm (VROA is used that considers the precise clipping of raster cells using the vector polygon boundary. Xiantao City, Luotian County, and the Shennongjia Forestry District, which are representative of a plain landform, a hilly topography, and a mountain landscape, respectively, are selected to calculate the surface area. Compared with a traditional method based on triangulated irregular networks (TIN-based method, our method significantly reduces the processing time. In addition, our method effectively improves the accuracy compared with another traditional method based on raster-based DEM (raster-based method. Therefore, the method satisfies the requirements of large-scale engineering applications.

  3. Applicability of magic angle for angle-resolved X-ray photoelectron spectroscopy of corrugated SiO.sub.2./sub./Si surfaces: Monte Carlo calculations

    Czech Academy of Sciences Publication Activity Database

    Olejník, Kamil; Zemek, Josef

    2008-01-01

    Roč. 602, - (2008), s. 2581-2586 ISSN 0039-6028 R&D Projects: GA ČR GA202/06/0459 Institutional research plan: CEZ:AV0Z10100521 Keywords : photoelectron spectroscopy * surface roughness * Monte Carlo calculations * magic angle * overlayer thickness Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.731, year: 2008

  4. 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

  5. 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.

  6. [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.

  7. Anisotropic relaxation of a CuO/TiO2 surface under an electric field and its impact on visible light absorption: ab initio calculations.

    Science.gov (United States)

    Li, Lei; Li, Wenshi; Ji, Aimin; Wang, Ziou; Zhu, Canyan; Zhang, Lijun; Yang, Jianfeng; Mao, Ling-Feng

    2015-07-21

    Ab initio calculations on the anisotropic relaxation of a CuO/TiO2 surface under electric fields and the visible light absorption of these relaxed surfaces are reported. We compare the relaxation of the CuO/TiO2 surface under the electric fields in the direction of [001] or [010]. Fewer Cu-O bonds with highly coordinated Cu-ions are found in the CuO/TiO2 relaxed surface under the electric field in the [010] direction. The Cu-O bonds in the interface of the CuO/TiO2 surface led to an improved visible light absorption in the polarization direction of [001]. The CuO/TiO2 relaxed surface under the electric field in the [010] direction exhibits a more effective absorption of visible light. However, the electric field in the [001] direction induces more relaxation on the CuO/TiO2 surface, breaking the Cu-O bonds. This leads to the partial reduction of CuO to Cu2O on the CuO/TiO2 relaxed surface under the electric field in the [001] direction and inefficient absorption of visible light is observed for this surface.

  8. 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....

  9. 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

  10. 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.

  11. 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

  12. 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....

  13. 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

  14. 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.

  15. Calculating all local minima on liquidus surfaces using the FactSage software and databases and the Mesh Adaptive Direct Search algorithm

    International Nuclear Information System (INIS)

    Gheribi, Aimen E.; Robelin, Christian; Digabel, Sebastien Le; Audet, Charles; Pelton, Arthur D.

    2011-01-01

    Highlights: → Systematic search of low melting temperatures in multicomponent systems. → Calculation of eutectic in multicomponent systems. → The FactSage software and the direct search algorithm are used simultaneously. - Abstract: It is often of interest, for a multicomponent system, to identify the low melting compositions at which local minima of the liquidus surface occur. The experimental determination of these minima can be very time-consuming. An alternative is to employ the CALPHAD approach using evaluated thermodynamic databases containing optimized model parameters giving the thermodynamic properties of all phases as functions of composition and temperature. Liquidus temperatures are then calculated by Gibbs free energy minimization algorithms which access the databases. Several such large databases for many multicomponent systems have been developed over the last 40 years, and calculated liquidus temperatures are generally quite accurate. In principle, one could then search for local liquidus minima by simply calculating liquidus temperatures over a compositional grid. In practice, such an approach is prohibitively time-consuming for all but the simplest systems since the required number of grid points is extremely large. In the present article, the FactSage database computing system is coupled with the powerful Mesh Adaptive Direct Search (MADS) algorithm in order to search for and calculate automatically all liquidus minima in a multicomponent system. Sample calculations for a 4-component oxide system, a 7-component chloride system, and a 9-component ferrous alloy system are presented. It is shown that the algorithm is robust and rapid.

  16. 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.

  17. Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface.

    Science.gov (United States)

    de Oliveira-Filho, Antonio G S; Ornellas, Fernando R; Bowman, Joel M

    2014-12-26

    We report reaction cross sections, energy disposal, and rate constants for the OH + HBr → Br + H2O and OH + DBr → Br + HDO reactions from quasiclassical trajectory calculations using an ab initio potential energy surface [ de Oliveira-Filho , A. G. S. ; Ornellas , F. R. ; Bowman , J. M. J. Phys. Chem. Lett. 2014 , 5 , 706 - 712 ]. Comparison with available experiments are made and generally show good agreement.

  18. Constraints on geothermal reservoir volume change calculations from InSAR surface displacements and injection and production data

    Science.gov (United States)

    Kaven, J. Ole; Barbour, Andrew J.; Ali, Tabrez

    2017-04-01

    Continual production of geothermal energy at times leads to significant surface displacement that can be observed in high spatial resolution using InSAR imagery. The surface displacement can be analyzed to resolve volume change within the reservoir revealing the often-complicated patterns of reservoir deformation. Simple point source models of reservoir deformation in a homogeneous elastic or poro-elastic medium can be superimposed to provide spatially varying, kinematic representations of reservoir deformation. In many cases, injection and production data are known in insufficient detail; but, when these are available, the same Green functions can be used to constrain the reservoir deformation. Here we outline how the injection and production data can be used to constrain bounds on the solution by posing the inversion as a quadratic programming with inequality constraints and regularization rather than a conventional least squares solution with regularization. We apply this method to InSAR-derived surface displacements at the Coso and Salton Sea Geothermal Fields in California, using publically available injection and production data. At both geothermal fields the available surface deformation in conjunction with the injection and production data permit robust solutions for the spatially varying reservoir deformation. The reservoir deformation pattern resulting from the constrained quadratic programming solution is more heterogeneous when compared to a conventional least squares solution. The increased heterogeneity is consistent with the known structural controls on heat and fluid transport in each geothermal reservoir.

  19. 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...

  20. Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations

    Science.gov (United States)

    Ferreira, Ary R.; Küçükbenli, Emine; de Gironcoli, Stefano; Souza, Wladmir F.; Chiaro, Sandra Shirley X.; Konstantinova, Elena; Leitão, Alexandre A.

    2013-09-01

    The activation of highly catalytic γ-alumina surfaces by thermal treatment and the description of the related chemical processes at atomic scale is a topical issue. According to a recent study [J. Am. Chem. Soc. 134 (2012) 14430], the enhanced reactivity of γ-alumina has been associated to tri-coordinated aluminum sites which supposedly are exposed exclusively on the (1 1 0) surfaces of this oxide. In this work, we explore this possibility by modeling the (1 0 0) and (1 1 0) terminations using Krokidis et al. [J. Phys. Chem. B 105 (2001) 5121] bulk structure and performing an extensive search of the most stable hydrated surface models at conditions consistent with experiment. Among the 156 structures analyzed, we identify several “metastable” models for the (1 1 0) surface with a considerable probability of containing the AlIII centers at OH coverages of 9.0 and 6.0 OH/nm2. We then test the reactivity of these sites through their Lewis acidity by simulating the CO adsorbtion on the surface and our results confirm the high reactivity of AlIII centers. Based on the Gibbs free energy of the explored structures, we carry on a thermodynamical analysis at varying hydroxylation degrees and pretreatment temperatures and simulate the experimental volcano-type behavior reported in [J. Am. Chem. Soc. 134 (2012) 14430] and predict the optimum pretreatment temperature as 700 °C, in very good agreement with experimental findings. We further use infrared and solid state MAS NMR spectroscopies and reproduce the 1H MAS NMR spectra under high vacuum conditions (10-5 Torr). The strong resemblance of spectra to the experimental ones in the literature [J. Phys. Chem. C 116 (2012) 834] validate further the structural models we have generated in this study.

  1. [Chemical constituents of Nauclea officinalis].

    Science.gov (United States)

    Zhu, Fen-Xia; Wang, Jing-Jing; Song, Jie; Ding, Shu-Min; Jia, Xiao-Bin

    2013-02-01

    In order to study the chemical constituents in the water extract of the stem of Nauclea officinalis, column chromatography over D101 macroporous resin and silica gel and an automatic purification system were used to isolate and purify the chemical constituents from the extract. Nine compounds were obtained. By analysis of the physicochemical properties and spectral data, their structures were identified as naucleamide G (1), 3, 4-dimethoxyphenol-beta-D-apiofuranosyl (1-->6)-beta-D-glucopyranoside (2), kelampayoside A (3), 3alpha, 5alpha-tetrahydrodeoxycordifoline lactam (4), naucleamide A-10-O-beta-D-glucopyranoside (5), pumiloside (6), 3-epi-pumiloside (7), strictosamide (8) and vincosamide (9), separately. Among them, compound 1 is a new compound, compound 2 was found in plants of the genus Nauclea for the first time, and compounds 3 and 4 were isolated from this plant for the first time.

  2. First-Principles Surface Stress Calculations and Multiscale Deformation Analysis of a Self-Assembled Monolayer Adsorbed on a Micro-Cantilever

    Directory of Open Access Journals (Sweden)

    Yu-Ching Shih

    2014-04-01

    Full Text Available Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functional theory (DFT calculations and finite element method (FEM analysis, is capable of analyzing molecular adsorption-induced deformation and stress fields in the sensors from the molecular scale to the device scale. Adsorption of alkanethiolate self-assembled monolayer (SAM on the Au(111 surface of the micro-cantilever sensor is studied in detail to demonstrate the applicability of this framework. DFT calculations are employed to investigate the molecular adsorption-induced surface stress upon the gold surface. The 3D shell elements with initial stresses obtained from the DFT calculations serve as SAM domains in the adsorption layer, while FEM is employed to analyze the deformation and stress of the sensor devices. We find that the micro-cantilever tip deflection has a linear relationship with the coverage of the SAM domains. With full coverage, the tip deflection decreases as the molecular chain length increases. The multiscale simulation framework provides a quantitative analysis of the displacement and stress fields, and can be used to predict the response of nanomechanical sensors subjected to complex molecular adsorption.

  3. First-principles surface stress calculations and multiscale deformation analysis of a self-assembled monolayer adsorbed on a micro-cantilever.

    Science.gov (United States)

    Shih, Yu-Ching; Chen, Chuin-Shan; Wu, Kuang-Chong

    2014-04-23

    Micro-cantilever sensors are widely used to detect biomolecules, chemical gases, and ionic species. However, the theoretical descriptions and predictive modeling of these devices are not well developed, and lag behind advances in fabrication and applications. In this paper, we present a novel multiscale simulation framework for nanomechanical sensors. This framework, combining density functional theory (DFT) calculations and finite element method (FEM) analysis, is capable of analyzing molecular adsorption-induced deformation and stress fields in the sensors from the molecular scale to the device scale. Adsorption of alkanethiolate self-assembled monolayer (SAM) on the Au(111) surface of the micro-cantilever sensor is studied in detail to demonstrate the applicability of this framework. DFT calculations are employed to investigate the molecular adsorption-induced surface stress upon the gold surface. The 3D shell elements with initial stresses obtained from the DFT calculations serve as SAM domains in the adsorption layer, while FEM is employed to analyze the deformation and stress of the sensor devices. We find that the micro-cantilever tip deflection has a linear relationship with the coverage of the SAM domains. With full coverage, the tip deflection decreases as the molecular chain length increases. The multiscale simulation framework provides a quantitative analysis of the displacement and stress fields, and can be used to predict the response of nanomechanical sensors subjected to complex molecular adsorption.

  4. Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2.

    Science.gov (United States)

    Li, Yongqing; Yuan, Jiuchuang; Chen, Maodu; Ma, Fengcai; Sun, Mengtao

    2013-07-15

    An accurate single-sheeted double many-body expansion potential energy surface is reported for the title system. A switching function formalism has been used to warrant the correct behavior at the H2(X1Σg+)+N(2D) and NH (X3Σ-)+H(2S) dissociation channels involving nitrogen in the ground N(4S) and first excited N(2D) states. The topographical features of the novel global potential energy surface are examined in detail, and found to be in good agreement with those calculated directly from the raw ab initio energies, as well as previous calculations available in the literature. The novel surface can be using to treat well the Renner-Teller degeneracy of the 12A″ and 12A' states of NH 2. Such a work can both be recommended for dynamics studies of the N(2D)+H2 reaction and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen-containing systems. In turn, a test theoretical study of the reaction N(2D)+H2(X1Σg+)(ν=0,j=0)→NH (X3Σ-)+H(2S) has been carried out with the method of quantum wave packet on the new potential energy surface. Reaction probabilities, integral cross sections, and differential cross sections have been calculated. Threshold exists because of the energy barrier (68.5 meV) along the minimum energy path. On the curve of reaction probability for total angular momentum J = 0, there are two sharp peaks just above threshold. The value of integral cross section increases quickly from zero to maximum with the increase of collision energy, and then stays stable with small oscillations. The differential cross section result shows that the reaction is a typical forward and backward scatter in agreement with experimental measurement result. Copyright © 2013 Wiley Periodicals, Inc..

  5. 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.)

  6. 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 ...

  7. NO adsorption on Cu(110) and O(2 × 1)/Cu(110) surfaces from density functional theory calculations.

    Science.gov (United States)

    Brión-Ríos, Antón X; Sánchez-Portal, Daniel; Cabrera-Sanfelix, Pepa

    2016-04-14

    In a recent study [M. Feng, et al., ACS Nano, 2011, 5, 8877], it was shown that CO molecules adsorbed on the quasi-one-dimensional O(2 × 1)/Cu(110) surface reconstruction tend to form highly-ordered single-molecule-wide rows along the direction perpendicular to the Cu-O chains. This stems from the peculiar tilted adsorption configuration of CO on this substrate, which gives rise to short-range attractive dipole-dipole interactions. Motivated by this observation, here we study the adsorption of nitric oxide (NO) on O(2 × 1)/Cu(110) and Cu(110) using density functional theory, with the aim of elucidating whether a similar behaviour can be expected for this molecule. We first study NO adsorption on a clean Cu(110) surface, where the role of short-range attractions between molecules has already been pointed out by the observation of the formation of NO dimers by scanning tunnelling microscopy [A. Shiotari, et al., Phys. Rev. Lett., 2011, 106, 156104]. On the clean Cu(110), the formation of dimers along the [110̄] direction is favourable, in agreement with published experimental results. However, the formation of extended NO rows is found to be unstable. Regarding the O(2 × 1)/Cu(110) substrate, we observe that NO molecules adsorb in between the Cu-O chains, causing a substantial disruption of the surface structure. Although individual molecules can be tilted with negligible energetic cost along the direction of the Cu-O chains, the interaction among neighbouring molecules was found to be repulsive along all directions and, consequently, the formation of dimers unfavourable.

  8. 7 CFR 930.16 - Sales constituency.

    Science.gov (United States)

    2010-01-01

    ... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements... Definitions § 930.16 Sales constituency. Sales constituency means a common marketing organization or brokerage... consignments of cherries and does not direct where the consigned cherries are sold is not a sales constituency...

  9. INNOVATION CONSTITUENT OF SUSTAINABLE DEVELOPMENT

    Directory of Open Access Journals (Sweden)

    O. Zhylinska

    2014-06-01

    Full Text Available The paper substantiates an innovation constituent of sustainable development along with environmental, social and economic pillars of the concept. Determining of implementation details of innovation activity by J. Schumpeter is a theoretical prerequisite to understanding of innovation constituent. An innovator-entrepreneur provides a customer with an information image of 'new combinations.' The image is created by identifying customer's future needs, which outline business aims, subject and appropriate means for creating the innovation products. However, consumer choice is largely motivated by values and specific rules of behavior. The rules of consumer society that in the industrial age become the motive, morality and institution, did not consider the reproductive capabilities of the environment. This disagreement was previously presented in The Limits to Growth by the Club of Rome and was reflected in the concept of sustainable development, which gained immense significance after the report of the World Commission on Environment and Development in 1987 (Our Common Future. The study highlights importance for establishment of new social values that motivate innovators to change their thinking, comprehend their responsibility not only to consumers but also to the environment and future generations. The Rio+20 Corporate Sustainability Forum: Innovation and Collaboration for the Future We want, organized by the UN Global Compact, demonstrates the interest of entrepreneurs in practical implementation of the concept of sustainable development, through an effective innovation activity. The paper summarizes management tools for implementing business commitments to action in priority areas of ensuring sustainable development: Energy & Climate, Water & Ecosystems, Agriculture & Food, Economics & Finance of Sustainable Development, Social Development, and Urbanization & Cities. Main stages of changes in companies are outlined for making responsible

  10. 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.

  11. 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.

  12. Fibre constituents of some foods.

    Science.gov (United States)

    Rani, B; Kawatra, A

    1994-06-01

    Some plant foods viz. bottlegourd, carrot, cauliflower, cabbage, green bengalgram, pea, apple, plum, guava, karonda, blackgram husk and lentil husk were analysed for their dietary fibre components. The total dietary fibre contents of these foods varied from 14.68 to 78.21 percent on dry matter basis. As compared to fruits and vegetables, the husks had higher amount of total dietary fibre. Cellulose represented as the major fibre constituent in most of the foods whereas, husks were observed to be good sources of hemicellulose. All foods were low in pectin and lignin contents except guava.

  13. Volatile Constituents of Zhumaria Majdae

    Directory of Open Access Journals (Sweden)

    Yazdanparst

    1993-07-01

    Full Text Available Capillary gas chromatography mass spectrometry (GC- MS analyses of a sample of essential oil of zhumaria Linalool ned by simple water distillation of the pulverized air - dired leaves and flowers of the plant indicated that Linalool and comphor are the two major constituents of the volatile oil. Sylvestrene , y -terpinene, a- Pinene, b - carene, camphene, and Epiborneol constitute the other main components of the essential oil. The GC - MS chromatogram indicated the presence of more than fifty - components in the oil, most of them were present in trace amounts. In this study, the chemical structures of twenty of these consti tuents were elucidated using GC - MS analysis.

  14. The inorganic constituents of echinoderms

    Science.gov (United States)

    Clarke, F.W.; Wheeler, W.C.

    1915-01-01

    In a recent paper on the composition of crinoid skeletons we showed that crinoids contain large quantities of magnesia, and that its proportion varies with the temperature of the water in which the creatures live. This result was so novel and surprising that it seemed desirable to examine other echinoderms and to ascertain whether they showed the same characteristics and regularity. A number of sea urchins and starfishes were therefore studied, their inorganic constituents being analyzed in the same manner as those of the crinoids

  15. Phenolic Constituents from Alchornea castaneifolia

    Directory of Open Access Journals (Sweden)

    Michał Gleńsk

    2016-01-01

    Full Text Available Alchornea castaneifolia is a tree growing commonly in several South American countries. It is best known under its Peruvian name Iporuru. The leaves are being used as a folk remedy against numerous symptoms associated with pain and inflammation. It has a reputation for being a tonic and booster of male libido. In this study, using a combination of chromatographic techniques, we isolated phenolic constituents present in leaves, and elucidated their structures using MS and NMR techniques. The isolated and characterized compounds were myricetin glucoside, myricetin galactoside, proanthocyanidin A1 and A2, epicatechin, gallic acid, shikimic acid, putranjivain A, elaeocarpusin and never before isolated methyl ester of repandusinic acid A.

  16. Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular-Mechanical Potential Energy Surfaces

    Science.gov (United States)

    Zhang, Yan; Lin, Hai

    2009-05-01

    Testosterone hydroxylation is a prototypical reaction of human cytochrome P450 3A4, which metabolizes about 50% of oral drugs on the market. Reaction dynamics calculations were carried out for the testosterone 6β-hydrogen abstraction and the 6β-d1-testosterone 6β-duterium abstraction employing a model that consists of the substrate and the active oxidant compound I. The calculations were performed at the level of canonical variational transition state theory with multidimensional tunneling and were based on a semiglobal full-dimensional potential energy surface generated by the multiconfiguration molecular mechanics technique. The tunneling coefficients were found to be around 3, indicating substantial contributions by quantum tunneling. However, the tunneling made only modest contributions to the kinetic isotope effects. The kinetic isotope effects were computed to be about 2 in the doublet spin state and about 5 in the quartet spin state.

  17. Advances on CT analyzing urolithiasis constituents

    International Nuclear Information System (INIS)

    Feng Qiang; Ma Zhijun

    2009-01-01

    Urolithiasis is common and frequently-occurring diseases of urology. The treatment of lithiasis is not only relevant with the size, location, brittle and infection of calculi, but also affected by urolithiasis constituents. Knowing the urolithiasis constituents in advance is no doubt to guide treatment. But so far an reliable inspection method was not found to analyze accurately urolithiasis constituents in vivo. CT judge precisely the size, location of calculi and analyze roughly the urolithiasis constituents in vivo, especially the appear of dual soure CT, which provide a new method for studying urolithiasis constituents. It may be helpful to find the cause, prevention and therapy of calculi. (authors)

  18. [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.

  19. [Chemical Constituents from Angelica keiskei].

    Science.gov (United States)

    Yao, Yuan-zhi; Li, Sheng-hua

    2015-08-01

    To investigate the chemical constituents from Angelica keiskei. The constituents were isolated and purified by silica gel, Sephadex LH-20 column chromatography, and preparative TLC. Their structures were identified on the basis of spectral data and physiochemical characteristics. 14 compounds were isolated from 70% ethanol extracts and identified as falcarindiol (1), selinidin (2), isobavachalcone (3), pteryxin (4), kaempferol-5-O-(6"-O-acetyl)-β-D-glucopyranoside (5), β-amyrin ace- tate (6), β-sitosteryl glucoside-6'-O-heptadecoicate (7), 2,5-dimethyl-6,8-dihydroxyl-chromone (8), quercetin-3,3'-di-O-α-L-rhamno- side (9), 2-hydroxynaringenin-4'-O-glucopyranoside (10), 3-O-α-L-rhamnosyl (1-->3)-β-D-glucopyranosyl (1-->3)-α-L-rhamnosyl (1--> 2)-α-L-arabinopyranosyl hederagenin-28-O-β-D-glucopyranosyl (1-->6)-β-D-glucopyranosyl ester (11), chrysoeriol (12), orientin (13) and 1β,6α-dihydroxyeudesm-4 (15)-ene (14). All compounds are isolated from this plant for the first time.

  20. 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

  1. 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.

  2. 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.

  3. Comparing Multiple Evapotranspiration-calculating Methods, Including Eddy Covariance and Surface Renewal, Using Empirical Measurements from Alfalfa Fields in the Sacramento-San Joaquin River Delta

    Science.gov (United States)

    Clay, J.; Kent, E. R.; Leinfelder-Miles, M.; Lambert, J. J.; Little, C.; Paw U, K. T.; Snyder, R. L.

    2016-12-01

    Eddy covariance and surface renewal measurements were used to estimate evapotranspiration (ET) over a variety of crop fields in the Sacramento-San Joaquin River Delta during the 2016 growing season. However, comparing and evaluating multiple measurement systems and methods for determining ET was focused upon at a single alfalfa site. The eddy covariance systems included two systems for direct measurement of latent heat flux: one using a separate sonic anemometer and an open path infrared gas analyzer and another using a combined system (Campbell Scientific IRGASON). For these methods, eddy covariance was used with measurements from the Campbell Scientific CSAT3, the LI-COR 7500a, the Campbell Scientific IRGASON, and an additional R.M. Young sonic anemometer. In addition to those direct measures, the surface renewal approach included several energy balance residual methods in which net radiation, ground heat flux, and sensible heat flux (H) were measured. H was measured using several systems and different methods, including using multiple fast-response thermocouple measurements and using the temperatures measured by the sonic anemometers. The energy available for ET was then calculated as the residual of the surface energy balance equation. Differences in ET values were analyzed between the eddy covariance and surface renewal methods, using the IRGASON-derived values of ET as the standard for accuracy.

  4. 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

  5. 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.

  6. Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule

    International Nuclear Information System (INIS)

    Wimmer, E.; Krakauer, H.; Weinert, M.; Freeman, A.J.

    1981-01-01

    The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method. In the resulting full-potential LAPW method (FLAPW), all contributions to the potential are completely taken into account in the Hamiltonian matrix elements. The accuracy of the method: already well known for clean metal surfaces: is demonstrated for the case of a nearly free (noninteracting) O 2 molecule which is a severe test case of the method because of its large anisotropic charge distribution. Detailed comparisons show that the accuracy of the FLAPW results for O 2 exceeds that of existing state-of-the-art local-density linear-combination-of-atomic-orbitals (LCAO)-type calculations, and that taking the full potential LAPW results as a reference, the LCAO basis can be improved by adding off-site functions. Thus the full-potential LAPW is a unified method which is ideally suited to test not only molecular adsorption on surfaces, but also the components of the same system separately, i.e., the extreme limits of the molecule and the clean surface

  7. 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

  8. 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.

  9. 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

  10. [Chemical constituents of Dipsacus asper].

    Science.gov (United States)

    Wang, Qiang; Liu, Er-Wei; Han, Li-Feng; Zhang, Yi

    2013-07-01

    To study the chemical constituents of Dipsacus asper, chromatographic methods such as D101 macroporous resin, silica gel, octadecylsilyl (ODS) column chromatographic techniques and preparative HPLC were used, and five compounds were isolated from 70% (v/v) ethanol extract of the plant. By using spectroscopic techniques including 1H NMR, 13C NMR, 1H-1H COSY, HSQC, HMBC and TOF-MS, the compounds were identified as 3beta-hydroxy-24-nor-urs-4 (23), 12-dien-28-oic acid (1), ursolic acid (2), oleanolic acid (3), 3-O-alpha-L-rhamnosyl(1 --> 3)-beta-D-glucopyranosyl (1 --> 3)-alpha-L-rhamnosyl (1 --> 2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl (1 --> 6)-beta-D-glucopyranosyl ester (4), 3-O-[beta-D-xylopyranosyl (1 --> 4)-beta-D-glucopyranosyl (1 --> 4)] [alpha-L-rhamnosyl(1 --> 3)]-beta-D-glucopyranosyl (1 --> 3)-alpha-L-rhamnosyl(1 --> 2)-alpha-L-arabinopyranosyl hederagenin (5), separately. Among them, 1 is a new compound, and 2 is isolated from this plant for the first time.

  11. Bioactivities of Plectranthus ecklonii constituents.

    Science.gov (United States)

    Nyila, Monde A; Leonard, Carmen M; Hussein, Ahmed A; Lall, Namrita

    2009-09-01

    Plectranthus ecklonii Benth. is traditionally used in South Africa for treating stomach aches, nausea, vomiting and meningitis. Bioassay-guided fractionation of the ethyl acetate extract of the plant led to the isolation of two known compounds, parvifloron D and parvifloron F, neither of which has been previously reported for this species. The compounds exhibited minimum inhibitory concentrations of 15.6 and 31.2 microg/mL, respectively against Listeria monocytogenes, whereas the values against a drug-sensitive strain of Mycobacterium tuberculosis were 190 and 95 microg/mL, respectively. The ethyl acetate extract of P. ecklonii and its isolated compounds were tested for their activity on tyrosinase inhibition. The concentration at which half the tyrosinase activity was inhibited (IC50) by the extract was found to be 61.7 +/- 2.7 microg/mL. The antibacterial activity of the extract and its isolated compounds correlates with the traditional use of the plant for various ailments such as stomach aches, diarrhea and skin diseases. The fifty percent inhibitory concentrations of parvifloron D and parvifloron F against vero cell lines were found to be 2.9 microg/mL and 1.6 microg/mL, respectively. This is the first report of the bioactivity of P. ecklonii extract and its constituents.

  12. [Chemical constituents from Perovskia atriplicifolia].

    Science.gov (United States)

    Zhong, Jun; Huang, Chao-guan; Yu, Yi-Jiang; Li, Zhong-qiu; Wang, Wei; Huang, Xiang-zhong; Liu, Wen-xing; Yuan, Yan; Jiang, Zhi-yong

    2015-03-01

    An investigation on the chemical constituents of the 90% EtOH extract of Perovskia atriplicifolia led to the isolation of fifteen compounds from the EtOAc fraction. Based on the detailed spectral analysis (MS, 1D and 2D NMR), as well as comparison with the literatures, the structures of compounds 1-15 were determined as cirsimaritin (1), salvigenin (2), syringaldehyde (3), vinyl caffeate (4), 2α, 3α-dihydroxyolean-12-en-28-oicacid (5), 2α, 3α-dihydroxyurs-12-en-28-oicacid (6), niga-ichigoside F1 (2α, 3β, 19α, 23- tetrahydroxyurs - 12-en-28-oicacid- O-β-D- glucopyranoside, 7), sericoside (8), 4-epi-niga-ichigoside F1 (2α, 3β, 19α, 24-tetrahydroxyurs-12-en-28-oicacid O-β-D-glucopyranoside, 9), 2α, 3β, 24-trihydroxyolean-12-en-28-oicacid O-β-D-glucopyranosyl-(1 --> 2) - β-D-glucopyranoside (10), pruvuloside A (11), asteryunnanoside A [2α, 3β, 23-trihydroxyolean-12-en-28-oicacid O-β-D-glucopyranosyl-(1 --> 2)-β- D- glucopyranoside,12], rosmarinic acid methyl ester (13), β-sitosterol (14), and daucosterol (15), respectively. Compounds 1-13 were isolated from the Perovskia genus for the first time. All the compounds were obtained from P. atriplicifolia for the first time.

  13. [Chemical constituents of Lepidium meyenii].

    Science.gov (United States)

    Liang, Wen-juan; Xu, Hong-bo; Yang, Cai-yan; Geng, Chang-an; Zhang Xue-mei; Chen, Ji-jun

    2015-12-01

    To study the chemical constituents of Lepidium meyenii, the air-dried rhizome of L. meyenii was extracted with 70% EtOH. The 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, and identified based on spectral analyses (1H-NMR, 13C-NMR, HRESIMS). Eighteen compounds were isolated from L. meyenii, including 7 alkaloids and 4 fatty acids and 7 other compounds. They were characterized as (3-hydroxybenzyl) carbamic acid(1), phenylmethanamine(2), N-benzylformamide (3), N-benzylacetamide (4), pyridin-4-ylmethanamine(5), n-(4-methoxybenzyl) aniline(6), uracil(7), succininc acid(8), decanedioic acid(9), n-hexa- decanoic acid methyl ester(10), heptanoic acid(11), solerole(12), pyromucic acid methyl ester(13), 5-hydroxymethyl-2-furancar- boxadehyde(14), 5-(methoxymethyl)-1H-pyrrole-2-carbaldehyde(15), 1,7-dihydroxy-2,3, 4-trimethoxyxanthone (16), 1,7-di- hydroxy-3,4- dimethoxy-xanthone(17), (+)-pinoresinol(18). Meanwhile, compounds 1-18 were obtained from L. neyenii for the first time.

  14. 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.

  15. 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.

  16. 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

  17. Volatile Constituents of Three Illicium Plants

    Directory of Open Access Journals (Sweden)

    Nguyen B. Qinh

    2016-05-01

    Full Text Available The chemical composition of volatiles from the leaves of three different Illicium species has been studied. The essential oils were obtained by hydrodistillation and analyzed by GC (FID and GC-MS. The components by identified by MS libraries and their LRIs. The essential oil contents vary between 0.12% and 0.21% (v/w, calculated on a dry weight basis. Illicium majus J. D. Hooker & Thomson afforded oil whose major constituents were aromadendrene (13.0%, cuparene (8.2%, 1,8-cineole (8.1% and calamenene (7.8%. However, 1,8-cineole (8.4%, linalool (7.7%, (E-nerolidol (7.6% and sabinene (7.1% were the quantitatively significant compounds of the leaf oil of Illicium micranthun Dunn. The leaf oil of Illicium tsaii A. C. Smith comprised mainly of (E-nerolidol (15.5%, β-caryophyllene (8.1%, β-cedrene (6.5%, 1,8-cineole (6.3% and calamenene (6.3%. The chemical composition of the leaf essential oils of these plants from are being reported for the first time.

  18. Proposal for the Award of Three Contracts, without Competitive Tendering, for Making the Design Calculations and Drawings for Reinforced Concrete for LEP200 and ISOLDE Surface Buildings and Participation in Inspecting their Construction

    CERN Document Server

    1991-01-01

    Proposal for the Award of Three Contracts, without Competitive Tendering, for Making the Design Calculations and Drawings for Reinforced Concrete for LEP200 and ISOLDE Surface Buildings and Participation in Inspecting their Construction

  19. 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

  20. 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 ...

  1. 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.

  2. Understanding the electronic structures of graphene quantum dot physisorption and chemisorption onto the TiO2 (110) surface: a first-principles calculation.

    Science.gov (United States)

    Long, Run

    2013-02-25

    We investigated the interfacial electronic structure and charge transfer properties of graphene quantum dot (GQD) physisorption and chemisorption on the TiO(2) (110) surface from density functional theory calculations. The simulations show that a slight charge transfer occurs in physisorption case while a significant charge transfer takes place in chemisorption configuration. We present a detailed comparison of the similarities and differences between the electronic structures. The similarities originate from the positive work function difference in both the physisorption and chemisorption configurations, which is able to drive electron transfer from GQD into TiO(2), leading to charge separation across the GQD-TiO(2) interface. The differences stem from the interaction between the GQD and TiO(2) substrate. For example, GQD bounds to TiO(2) surface through van der Waals interactions in the case of physisorption. In the chemisorption configuration, however, there exists strong covalent bonding between them. This leads to much more efficient charge separation for chemisorption than for physisorption. Furthermore, the GQD-TiO(2) composites show large band-gap narrowing that could extend the optical absorption edge into the visible-light region. This should imply that chemisorbed GQDs produce a composite with better photocatalytic and photovoltaic performance than composites formed through physisorption. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. 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)

  4. Simulation of torrential rain as a means for assessment of surface runoff coefficients and calculation of recurrent design events in alpine catchments

    Science.gov (United States)

    Markart, Gerhard; Kohl, Bernhard; Sotier, Bernadette; Klebinder, Klaus; Schauer, Thomas; Bunza, Günther

    2010-05-01

    : http://bfw.ac.at/rz/bfwcms.web?dok=4342 (in German language). The runoff contributing areas delineated by use of the manual in the field can be compiled in digital surface runoff coefficient maps and surface roughness maps. These maps in Austria form the basis for calculation of recurrent design events by use of precipitation/runoff models (P/R-models) like ZEMOKOST (optimized runtime method after Zeller = ZEller MOdified by KOhl and STepanek) or HEC-HMS. The result is substantial information on runoff disposition in each sub-catchment and hydrographs showing peak runoff and runoff freight. The code of practice for assessment of surface runoff coefficients has become the standard procedure in Austria to derive input parameters for P/R-models in practice. Recent investigations done at the Institute of Geography at the University of Berne show that the code of practice is suitable for application in catchments at the northern edge of the Swiss Alps too.

  5. Effects of solar radiation, terrestrial radiation and lunar interior heat flow on surface temperature at the nearside of the Moon: Based on numerical calculation and data analysis

    Science.gov (United States)

    Song, Yutian; Wang, Xueqiang; Bi, Shengshan; Wu, Jiangtao; Huang, Shaopeng

    2017-09-01

    Surface temperature at the nearside of the Moon (Ts,n) embraces an abundance of valuable information to be explored, and its measurement contributes to studying Earth's energy budget. On a basis of a one-dimensional unsteady heat-transfer model, this paper ran a quantitative calculation that how much the Ts,n varies with the changes of different heat sources, including solar radiation, terrestrial radiation, and lunar interior heat flow. The results reveal that solar radiation always has the most important influence on Ts,n not only during lunar daytime (by means of radiation balance) but also during lunar nighttime (by means of lunar regolith heat conduction). Besides, the effect of terrestrial radiation is also unavoidable, and measuring the variation of lunar nighttime low temperature is exactly helpful in observing Earth outgoing radiation. Accordingly, it is practical to establish a Moon-base observatory on the Moon. For verification, the Apollo 15 mission temperature data was used and analyzed as well. Moreover, other 9 typical lunar areas were selected and the simulation was run one after another in these areas after proper model amendation. It is shown that the polar regions on the Moon are the best areas for establishing Moon-base observatory.

  6. 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...

  7. 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.

  8. Bolus calculators.

    Science.gov (United States)

    Schmidt, Signe; Nørgaard, Kirsten

    2014-09-01

    Matching meal insulin to carbohydrate intake, blood glucose, and activity level is recommended in type 1 diabetes management. Calculating an appropriate insulin bolus size several times per day is, however, challenging and resource demanding. Accordingly, there is a need for bolus calculators to support patients in insulin treatment decisions. Currently, bolus calculators are available integrated in insulin pumps, as stand-alone devices and in the form of software applications that can be downloaded to, for example, smartphones. Functionality and complexity of bolus calculators vary greatly, and the few handfuls of published bolus calculator studies are heterogeneous with regard to study design, intervention, duration, and outcome measures. Furthermore, many factors unrelated to the specific device affect outcomes from bolus calculator use and therefore bolus calculator study comparisons should be conducted cautiously. Despite these reservations, there seems to be increasing evidence that bolus calculators may improve glycemic control and treatment satisfaction in patients who use the devices actively and as intended. © 2014 Diabetes Technology Society.

  9. 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)

  10. Circularly symmetric frozen waves: Vector approach for light scattering calculations

    Science.gov (United States)

    Ambrosio, Leonardo André

    2018-01-01

    This work introduces particular classes of vector wave fields for light scattering calculations, viz. structured light fields composed of specific superpositions of circularly symmetric Bessel beams of arbitrary order. Also known as generalized frozen waves, such beams carry all the non-diffracting properties of their constituents with the additional feature of allowing for an arbitrary design of the longitudinal intensity pattern along the surface of several cylinders of fixed radius, simultaneously. This feature makes the generalized frozen waves especially suitable for optical confinement and manipulation and atom guiding and selection. In the framework of the generalized Lorenz-Mie theory, the beam shape coefficients which describe such beams are evaluated in exact and analytic form, the resulting expressions being then applied in light scattering problems. Particular frozen waves are considered beyond the paraxial approximation, optical forces being calculated for specific dielectric Rayleigh particles.

  11. 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...

  12. [Chemical constituents of Fortunella margarita fruits].

    Science.gov (United States)

    Ge, Yong-Bin

    2014-03-01

    To study the chemical constituents of the fruits of Fortunella margarita. The constituents were isolated and purified on silica gel column and other column chromatography, and their structures were determined by means of spectral techniques and physicochemical data. 11 compounds were isolated and identified as fortunellin (1), naringenin (2), phloridzin (3), nicotinflorin (4), rhoifolin (5), 4'-methoxy vitexin-2"-O-alpha-L-rhamnopyranoside (6), 4'-methoxy isovitexin-2"-O-alpha-L-rhamnopyranoside (7), rutin (8), phloretin-3', 5'-di-C-beta-glucopyranoside (9), 5-hydroxymethyl-furaldehyde (10) and beta-sitosterol (11). Compound 2 - 4,7 and 10 are isolated from the plant for the first time.

  13. 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.)

  14. MEMS Calculator

    Science.gov (United States)

    SRD 166 MEMS Calculator (Web, free access)   This MEMS Calculator determines the following thin film properties from data taken with an optical interferometer or comparable instrument: a) residual strain from fixed-fixed beams, b) strain gradient from cantilevers, c) step heights or thicknesses from step-height test structures, and d) in-plane lengths or deflections. Then, residual stress and stress gradient calculations can be made after an optical vibrometer or comparable instrument is used to obtain Young's modulus from resonating cantilevers or fixed-fixed beams. In addition, wafer bond strength is determined from micro-chevron test structures using a material test machine.

  15. Phytochemicals and selected mineral constituents of Phaseolus ...

    African Journals Online (AJOL)

    The aqueous extract of Phaseolus vulgaris pods was screened for its phytochemical constituents. Selected mineral elements were also determined. Standard procedures were adopted for the phytochemical screening. Flame photometry and atomic absorption spectrophotometry was employed for mineral analysis. Alkaloids ...

  16. 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...

  17. 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 ...

  18. 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 ...

  19. 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 ...

  20. 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

  1. 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)

  2. 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 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 reserved.

  3. 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.

  4. 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

  5. Possible scenarios for SiS formation in the interstellar medium: Electronic structure calculations of the potential energy surfaces for the reactions of the SiH radical with atomic sulphur and S2

    Science.gov (United States)

    Rosi, Marzio; Mancini, Luca; Skouteris, Dimitrios; Ceccarelli, Cecilia; Faginas Lago, Noelia; Podio, Linda; Codella, Claudio; Lefloch, Bertrand; Balucani, Nadia

    2018-03-01

    In this Letter we report on the first characterization of the reactions SiH + S and SiH + S2 by means of electronic structure calculations of the stationary points along the reactive potential energy surfaces. According to our calculations, both reactions are barrierless and can lead to the formation of SiS (a species observed in interstellar objects) for which there are no convincing formation routes in current astrochemical models. Furthermore, we have verified that SiS2 cannot be considered an interstellar reservoir of sulphur because it is easily attacked by the abundant H atoms.

  6. Sound conversion phenomena at the free surface of liquid helium. I. Calculation of the coefficients of reflection, transmission, and transformation of sound waves incident on the liquid--vapor interface of helium

    International Nuclear Information System (INIS)

    Wiechert, H.; Buchholz, F.I.

    1980-01-01

    On the basis of a set of boundary conditions describing quite generally mass and energy transport processes across the free surface of helium II, the acoustic coefficients of reflection, transmission, and transformation of first sound, second sound, and the sound wave propagating in the vapor are calculated in the case of perpendicular incidence of sound waves against the liquid--vapor phase boundary. Considering rigoroulsy the influences of the Onsager surface coefficients, the isobaric thermal expansion coefficients, and the thermal conductivities of the liquid and the vapor, we derive sets of equations from which the acoustic coefficients are determined numerically. For estimations, simple explicit formulas of the acoustic coefficients are given. It is shown that the evaporation and energy transport processes occurring at the free surface of helium II due to the incidence of sound waves may be connected with appreciable energy dissipation. The surface absorption coefficients of first, second, and gas sound waves are deduced

  7. [Chemical Constituents from Rhizome of Valeriana jatamansi].

    Science.gov (United States)

    Mao, Cheng-dong; Song, Hui-zhu; Yang, Bo; Zhang, Jian-fen; Gu, Man-cang; Li, Yue-lan

    2015-08-01

    To study the chemical constituents from the rhizome of Valeriana jatamansi. The chemical constituents were separated and purified by silica gel, medium pressure column chromatography, and preparative HPLC. Their structures were determined by physicochemical properties and spectral data. Six compounds were isolated from the dibromochloromethane extract in the rhizome of Valeriana jatamansi, and identified as decursidin (1), decursitin B (2), decursitin A (3), 3'(S)-acetoxy-4'(R)-angeloyloxy-3',4'-dihydroxanthyletin (4), 8-acetoxyl-pathchouli alcohol (5) and dibutyl phthalate (6). Compounds 1-4 are coumarins which are isolated from this genus for the first time,and compound 6 is isolated from this genus for the first time.

  8. [Chemical Constituents from Leaves of Liquidambar formosana].

    Science.gov (United States)

    Liao, Yuan-yue; Fu, Hui-zheng; Zhou, Guo-ping; Zhong, Rui-jian; Yuan, Hui; Guo, Qing; Yan, Qing-wei

    2014-12-01

    To study the chemical constituents of the leaves of Liquidambarformosana. The chemical constituents were isolated and purified by column chromatography on silicagel, Sephadex LH-20 and MPLC. Their structures were elucidated on the basis of physicochemical properties and special analysis. Eight compounds were isolated from the leaves of Liquidambar formosana, whose structures were elucidated as gallic acid (1), p-hydroxy-benzoic acid (2), 3-methoxy-4-hydroxy-benzoic acid (3), 3,5-dihydroxy-4-methoxy-benzoic acid (4) kaempferol (5), 3,4-dihydroxy-benzoic acid (6), 3,4-dihydroxy-5-methoxy-benzoic acid (7) and 3β,23,29-trihydroxy-olean-12-en-28-oic acid-β-D-glucopyranosyl ester (8). Compounds 1-8 are isolated from the leaves of Liquidambar formosana for the first time.

  9. Positive communication: definition and constituent features

    OpenAIRE

    Leontovich, Olga

    2014-01-01

    Whereas positive communication is generally seen as an appealing phenomenon of interaction, it remains under-researched from the theoretical point of view. The topic warrants special attention because in today's Russian world negativity prevails, which is due to opposing political views, incompatible values in public discourse. The paper aims at the study of the constituent characteristics, structural components and basic mechanisms of positive communication. The analysis of the dictionary de...

  10. 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)

  11. 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)

  12. 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

  13. 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...

  14. Capturing optically important constituents and properties in a marine biogeochemical and ecosystem model

    Directory of Open Access Journals (Sweden)

    S. Dutkiewicz

    2015-07-01

    This new model that captures bio-optical feedbacks will be important for improving our understanding of the role of light and optical constituents on ocean biogeochemistry, especially in a changing environment. Further, resolving surface upwelling irradiance will make it easier to connect to satellite-derived products in the future.

  15. [Exploration research on hepatotoxic constituents from Polygonum multiflorum root].

    Science.gov (United States)

    Yang, Min; Liu, Ting; Feng, Wei-Hong; Hui, Lian-Qiang; Li, Rao-Rao; Liu, Xiao-Qian; Chen, An-Jia; Li, Chun; Wang, Zhi-Min

    2016-04-01

    By observing the cytotoxic effects of anthraquinones on HepG2 cell and using the precision-cut liver slices technique to authenticate the cytotoxic constituents, the paper aims to explore the material basis of Polygonum multiflorum root to cause liver toxicity. Firstly, MTT method was used to detect the effect of 11 anthraquinone derivatives on HepG2 cell. Then, the clear cytotoxic ingredients were co-cultured with rat liver slices for 6h respectively, and the liver tissue homogenate was prepared. BCA method was used to determine the content of protein in the homogenate and continuous monitoring method was used to monitor the leakage of alanine aminotransferase (ALT), aspartate aminotransferase (AST), gamma-glutamine amino transpeptidase (GGT) and lactate dehydrogenase (LDH). The toxic effect of these ingredients on liver tissue was tested by calculating the leakage rate of the monitored enzymes. As a result, rhein, emodin, physcion-8-O-β-D-glucopyranoside and physcion-8-O-(6'-O-acetyl)-β-D-glucopyranoside showed cytotoxic effects on HepG2 cell and their IC₅₀ values were 71.07, 125.62, 242.27, 402.32 μmol•L⁻¹ respectively, but the other 7 compounds are less toxic and their IC₅₀ values can not be calculated. The precision-cut liver slices tests showed that rhein group of 400 μmol•L⁻¹ concentration significantly increased the leakage rate of ALT, AST and LDH (Pmultiflorum root respectively, which is far from the statutory dose of crude P. multiflorum root (3-6 g) or its processed product (6-12 g). Therefore, the conclusion that anthraquinones are the prime constituents of the hepatotoxicity of P. multiflorum root are still not be proved. Copyright© by the Chinese Pharmaceutical Association.

  16. Online Information About Harmful Tobacco Constituents: A Content Analysis.

    Science.gov (United States)

    Margolis, Katherine A; Bernat, Jennifer K; Keely O'Brien, Erin; Delahanty, Janine C

    2017-10-01

    Tobacco products and smoke contain more than 7000 chemicals (ie, constituents). Research shows that consumers have poor understanding of tobacco constituents and find communication about them to be confusing. The current content analysis describes how information is communicated about tobacco constituents online in terms of source, target audience, and message. A search was conducted in September 2015 using tobacco constituent and tobacco terms and identified 226 relevant Web sites for coding. Web sites were coded for type, target audience, reading level, constituent information, type of tobacco product, health effects, and emotional valence by two coders who independently coded half of the sample. There was a 20% overlap to assess interrater reliability, which was high (κ = .83, p tobacco constituents. Cancer was the most frequently mentioned health effect (51.3%). Nearly a quarter (23%) of the Web sites did not explicitly state that tobacco constituents or tobacco products are associated with health effects. Large gaps exist in online information about tobacco constituents including incomplete information about tobacco constituent-related health effects and limited information about tobacco products other than cigarettes and smokeless tobacco. This study highlights opportunities to improve the content and presentation of information related to tobacco constituents. The US Food and Drug Administration (FDA) is required to publicly display a list of tobacco constituents in tobacco products and tobacco smoke by brand. However, little is known about tobacco constituent information available to the public. This is the first systematic content analysis of online information about tobacco constituents. The analysis reveals that although information about tobacco constituents is available online, large information gaps exist, including incomplete information about tobacco constituent-related health effects. This study highlights opportunities to improve the content and

  17. 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...

  18. 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

    2018-03-14

    Full-dimensional vibrational spectra are calculated for both X - (H 2 O) and X - (D 2 O) 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.

  19. 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.

  20. Application of Analytical Model of the Electric Potential Distribution for Calculation of Charged Particle Dynamics in a Near-Wall Layer and Sputtering of the Plasma Facing Surfaces

    Czech Academy of Sciences Publication Activity Database

    Borodkina, I.E.; Komm, Michael; Tsvetkov, I.V.

    2015-01-01

    Roč. 58, č. 4 (2015), s. 438-445 ISSN 1064-8887 Institutional support: RVO:61389021 Keywords : plasma-surface interaction * magnetic pre-layer * Debye layer * inclined magnetic field * sputtering Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 0.667, year: 2015 http://link.springer.com/article/10.1007%2Fs11182-015-0518-5

  1. 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.

  2. Global Reference Atmospheric Model and Trace Constituents

    Science.gov (United States)

    Justus, C.; Johnson, D.; Parker, Nelson C. (Technical Monitor)

    2002-01-01

    Global Reference Atmospheric Model (GRAM-99) is an engineering-level model of the Earth's atmosphere. It provides both mean values and perturbations for density, temperature, pressure, and winds, as well as monthly- and geographically-varying trace constituent concentrations. From 0-27 km, thermodynamics and winds are based on National Oceanic and Atmospheric Administration Global Upper Air Climatic Atlas (GUACA) climatology. Above 120 km, GRAM is based on the NASA Marshall Engineering Thermosphere (MET) model. In the intervening altitude region, GRAM is based on Middle Atmosphere Program (MAP) climatology that also forms the basis of the 1986 COSPAR Intemationa1 Reference Atmosphere (CIRA). MAP data in GRAM are augmented by a specially-derived longitude variation climatology. Atmospheric composition is represented in GRAM by concentrations of both major and minor species. Above 120 km, MET provides concentration values for N2, O2, Ar, O, He, and H. Below 120 km, species represented also include H2O, O3, N2O, CO, CH, and CO2. Water vapor in GRAM is based on a combination of GUACA, Air Force Geophysics Laboratory (AFGL), and NASA Langley Research Center climatologies. Other constituents below 120 km are based on a combination of AFGL and h4AP/CIRA climatologies. This report presents results of comparisons between GRAM Constituent concentrations and those provided by the Naval Research Laboratory (NRL) climatology of Summers (NRL,/MR/7641-93-7416, 1993). GRAM and NRL concentrations were compared for seven species (CH4, CO, CO2, H2O, N2O, O2, and O3) for months January, April, July, and October, over height range 0-115 km, and latitudes -90deg to + 90deg at 10deg increments. Average GRAM-NRL correlations range from 0.878 (for CO) to 0.975 (for O3), with an average over all seven species of 0.936 (standard deviation 0.049).

  3. New steroidal constituents of Phyllanthus Fraternus roots

    International Nuclear Information System (INIS)

    Gupta, J.; Ali, M.

    1999-01-01

    Four new steroidal constituents, named phyllanthusergostanol, fraternustigmasterol, pyllanfraternusterol and cyclophyllanthusterol, have been isolated from the alchoholic extract of the roots of Phyllanthus Fraternus. The structure of these compounds have been established as ergoster-5, 20(22)-diene-3b, 24a-diol, stigmaster-5, 20(22)-diene-3-ol, stigmaster 9, 20(22)-diene-3b-yl acetate and 19-cyclocholester-25(26)-ene-3b, 18, 27-triol, respectively on the basis of chemical reactions and spectral data. (author)

  4. [Study on chemical constituents of Nigella glandulifera].

    Science.gov (United States)

    Zhao, Jun; Xu, Fang; Liu, Ya-Ting; Li, Chen-Yang; Tan, Wei; Chen, Yan

    2012-12-01

    To study the chemical constituents of Nigella glandulifera. Compounds were isolated and purified from extracts of Nigella glandulifera by extraction and different kinds of column chromatography. Their structures were determined on the basis of the physicochemical properties and spectral analysis. Six compounds were identified as glycerol tripalmtate (1), 2-methyl-5-isopropyl pairphenol (2), stigmasterol (3), 1-O-hexadecanolenin (4), nigellidine (5) and nigeglanine (6). Compounds 1 and 5 are obtained from this plant for the first time, and compound 2 is a new compound.

  5. 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.

  6. 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.

  7. 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)

  8. 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...

  9. Contribution of Structure and Morphology of Design Constituents to Performance Improvement of Multilayer Polaritonic Photodetector

    Directory of Open Access Journals (Sweden)

    O. B. Yastrubchak

    2003-10-01

    Full Text Available This paper is devoted to estimate contribution of structure and morphology of the individual design constituents to performance improvement of multilayer polaritonic photodetector (optochemical sensor. Surface plasmon resonance (SPR in the surface barrier heterostructure (SBH with the corrugated interface is used as the basic principle underlying the device operation. The demonstration of correlation of the contribution with the enhanced SBH features was performed through the adequate characterization tool.

  10. 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.

  11. Estimation of the solubility parameters of model plant surfaces and agrochemicals: a valuable tool for understanding plant surface interactions

    Science.gov (United States)

    2012-01-01

    Background 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. Results 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. Conclusions 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. PMID:23151272

  12. 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.

  13. 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)

  14. 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.

  15. POSITIVE COMMUNICATION: DEFINITION AND CONSTITUENT FEATURES

    Directory of Open Access Journals (Sweden)

    Leontovich Olga Arkadyevna

    2014-12-01

    Full Text Available Whereas positive communication is generally seen as an appealing phenomenon of interaction, it remains under-researched from the theoretical point of view. The topic warrants special attention because in today's Russian world negativity prevails, which is due to opposing political views, incompatible values in public discourse. The paper aims at the study of the constituent characteristics, structural components and basic mechanisms of positive communication. The analysis of the dictionary definitions of the term positive and its combinability in the National Corpus of the Russian Language, the British National Corpus, the Corpus of Contemporary American English allows to describe positive communication as an interaction based on positive attitude, aimed at mutual understanding and satisfying for all the parties involved. Positive communication is constructive, effective, supportive and coloured with good emotions; these characteristics can be regarded as its constituent features. The universal components of positive communication include: positive intentionality, initiative, adaptation to the interlocutor, empathic listening and social support. On the other hand, assertiveness is culturally specific: it is regarded as part and parcel of positive communication in the US, but is not seen as desirable in Russia and a number of other countries. The research will be continued in order to further identify the characteristics of positive communication, trace and test the validity of the theoretical claims and predictions on the basis of real-life situations.

  16. Simultaneous depth profiling of constituents and impurities by elastic proton scattering in amorphous hydrogenated silicon films

    Science.gov (United States)

    Schwarz, R.; Kolodzey, J. S.; Wagner, S.; Kouzes, R. T.

    1987-01-01

    Depth profiles of various constituents and impurities of thin films were obtained simultaneously by a nuclear coincidence method. The energy spectrum of elastically scattered 12 MeV protons, measured by a high-resolution magnetic spectrometer, was used for constituent identification and total content determination. Constituents of interest were selected by software pulse height discrimination and their depth profiles were obtained from the recoil energy spectrum, measured by a surface barrier detector telescope. Thin films of Teflon, of carbon, and of amorphous hydrogenated silicon were measured. The best possible depth resolution is about 20 nm for carbon and is limited by the beam energy spread and the energy resolution of the solid state detectors.

  17. Model-based calculations of surface mass balance of mountain glaciers for the purpose of water consumption planning: focus on Djankuat Glacier (Central Caucasus)

    Science.gov (United States)

    Rybak, O. O.; Rybak, E. A.

    2018-01-01

    Mountain glaciers act as regulators of run-off in the summer period, which is very crucial for economy especially in dynamically developing regions with rapidly growing population, such as Central Asia or the Northern Caucasus in Russia. In overall, glaciers stabilize water consumption in comparatively arid areas and provide conditions for sustainable development of the economy in mountainous regions and in the surrounding territories. A proper prediction of the glacial run-off is required to elaborate strategies of the regional development. This goal can be achieved by implementation of mathematical modeling methods into planning methodologies. In the paper, we consider one of the first steps in glacier dynamical modeling - surface mass balance simulation. We focus on the Djankuat Glacier in the Central Caucasus, where regular observations have been conducted during the last fifty years providing an exceptional opportunity to calibrate and to validate a mathematical model.

  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. 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.

  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. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K.

    Science.gov (United States)

    de Oliveira-Filho, Antonio G S; Ornellas, Fernando R; Bowman, Joel M

    2014-02-20

    We report a permutationally invariant, ab initio potential energy surface (PES) for the OH + HBr → Br + H2O reaction. The PES is a fit to roughly 26 000 spin-free UCCSD(T)/cc-pVDZ-F12a energies and has no classical barrier to reaction. It is used in quasiclassical trajectory calculations with a focus on the thermal rate constant, k(T), over the temperature range 5 to 500 K. Comparisons with available experimental data over the temperature range 23 to 416 K are made using three approaches to treat the OH rotational and associated electronic partition function. All display an inverse temperature dependence of k(T) below roughly 160 K and a nearly constant temperature dependence above 160 K, in agreement with experiment. The calculated rate constant with no treatment of spin-orbit coupling is overall in the best agreement with experiment, being (probably fortuitously) within 20% of it.

  2. Fracture mechanics analysis of a pressure vessel with a semi-elliptical surface crack using elastic-plastic FEM-calculations

    International Nuclear Information System (INIS)

    Aurich, D.; Brocks, W.; Noack, D.; Veith, H.

    1983-01-01

    A three-dimensional elastic-plastic analysis for stresses and strains in a pressure vessel containing two semi-elliptical surface cracks was carried out by finite element (FE) method. Results for stress distribution, spreading of plastic zones and crack opening displacements are presented and discussed. The variation of the stress intensity factor along the crack front as gained from a linear elastic FE-analysis is compared with solutions of various authors. First, the FE results are discussed according to the stress intensity concept using a plastic zone correction for small scale yielding. A Ksub(Ic) of 6900 Nmmsup(-3/2) for an operating temperature of 314 K, which was taken from the ASME code, resulted in a critical pressure of 280 bar. If the zone correction is done with plane stress approximations of IRWIN and DUGDALE, just slightly lower critical values are gained. Introducing the same two dimensional models in the COD concept gives far too conservative estimations for the critical pressure, whereas the plane strain solution agrees quite well with the FE computations. All together, the COD concept is very sensitive to different methods of determining delta. (orig.)

  3. Fracture analysis of a presure vessel with a semi-elliptical surface crack by three-dimensional elastic-plastic finite element calculations

    International Nuclear Information System (INIS)

    Aurich, D.; Brocks, W.; Noack, D.; Veith, H.

    1982-01-01

    A three-dimensional elastic-plastic analysis for stresses and strains in a pressure vessel containing two semi-elliptical surface cracks was carried out by finite element (FE) method. Results for stress distribution, spreading of plastic zones and crack opening displacements are presented and discussed. The variation of the stress intensity factor along the crack front as gained from a linear elastic FE-analysis is compared with solutions of various authors. First, the FE results are discussed according to the stress intensity concept using a plastic zone correction for small scale yielding. A Ksub(Ic) of 6900 Nmm -3 / 2 for an operating temperature of 314 K, which was taken from the ASME code, resulted in a critical pressure of 280 bar. If the zone correction is done with plane stress approximations of IRWIN and DUGDALE, just slightly lower critical values are gained. Introducing the same two dimensional models in the COD concept gives far too conservative estimations for the critical pressure, whereas the plane strain solution agrees quite well with the FE computations. All together, the COD concept is very sensitive to different methods of determining delta. (orig.) [de

  4. Reaction Mechanisms for the Electrochemical Reduction of CO2to 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.

  5. [Chemical constituents of Trichosanthes kirilowii Maxim].

    Science.gov (United States)

    Sun, Xiao-Ye; Wu, Hong-Hua; Fu, Ai-Zhen; Zhang, Peng

    2012-07-01

    To study the chemical constituents of Trichosanthes kirilowii Maxim., chromatographic methods such as D101 macroporous resin, silica gel column chromatographic technology, Sephadex LH-20, octadecylsilyl (ODS) column chromatographic technique and preparative HPLC were used and nine compounds were isolated from a 95% (v/v) ethanol extract of the plant. By using spectroscopic techniques including 1H NMR, 13C NMR, 1H-1H COSY, HSQC and HMBC, these compounds were identified as 5-ethoxymethyl-1-carboxyl propyl-1H-pyrrole-2-carbaldehyde (1), 5-hydroxymethyl-2-furfural (2), chrysoeriol (3), 4'-hydroxyscutellarin (4), vanillic acid (5), alpha-spinasterol (6), beta-D-glucopyranosyl-a-spinasterol (7), stigmast-7-en-3beta-ol (8), and adenosine (9), separately. Among them, compound 1 is a new compound, and compounds 3, 4 and 5 are isolated from the genus Trichosanthes kirilowii Maxim. for the first time.

  6. [Chemical constituents from red alga Corallina pilulifera].

    Science.gov (United States)

    Yuan, Zhao-Hui; Han, Li-Jun; Fan, Xiao; Li, Shuai; Shi, Da-Yong; Sun, Jie; Ma, Ming; Yang, Yong-Chun; Shi, Jian-Gong

    2006-11-01

    To investigate the chemical constituents of red alga Corallina pilulifera. Compounds were isolated by normal phase silica gel and Sephadex LH - 20 gel column chromatography, reverse phase HPLC and recrystallization. Their structures were elucidated by spectroscopic methods including MS, 1H-NMR, 13C-NMR, HSQC, HMBC. Cytotoxicity of the compounds was screened by using standard MTT method. Seven compounds were isolated from red alga C. pilulifera, their structures were identified as (E) -phytol epoxide (1), phytenal (2), phytol (3), dehydrovomifoliol (4), loliolide (5), 3beta-hydroxy-5alpha, 6alpha-epoxy-7-megastigmene-9-one (6), 4-hydroxybenzaldehyde (7). All of the compounds were obtained from this species for the first time. These compounds were inactive (IC50 > 10 microg x mL(-1)) in the MTT assay.

  7. 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.

  8. [Chemical constituents of Datura stramonium seeds].

    Science.gov (United States)

    Li, Jianwen; Lin, Binbin; Wang, Guokai; Gao, Hongjie; Qin, Minjian

    2012-02-01

    To study chemical constituents in the seeds of Datura Stramonium (Solanaceae family). Compounds were isolated and purified by silica gel, MCI and Sephadex LH-20 column chromatography, and their structures were determined based on physicochemical constants and spectroscopic analysis including NMR and MS. Twelve compounds were isolated and identified from Datura stramonium, they were N-trans-feruloyl tryptamine (1), hyoscyamilactol (2), scopoletin (3), umckalin (4), daturaolone (5), daturadiol (6), N-trans-ferulicacyl- tyramine (7), cleomiscosin A (8), fraxetin (9), scopolamine (10), 1-Acetyl-7-hydrox-beta-carbol-ine (11), 7-hydroxy-beta-carbolinel-propionic acid (12). Compound 2, 7, 9 and 12 were obtained from Datura genus for the first time, whereas compound 1, 4, 8 and 11 were obtained from the Solanaceae family for the first time.

  9. Phenolic constituents of shea (Vitellaria paradoxa) kernels.

    Science.gov (United States)

    Maranz, Steven; Wiesman, Zeev; Garti, Nissim

    2003-10-08

    Analysis of the phenolic constituents of shea (Vitellaria paradoxa) kernels by LC-MS revealed eight catechin compounds-gallic acid, catechin, epicatechin, epicatechin gallate, gallocatechin, epigallocatechin, gallocatechin gallate, and epigallocatechin gallate-as well as quercetin and trans-cinnamic acid. The mean kernel content of the eight catechin compounds was 4000 ppm (0.4% of kernel dry weight), with a 2100-9500 ppm range. Comparison of the profiles of the six major catechins from 40 Vitellaria provenances from 10 African countries showed that the relative proportions of these compounds varied from region to region. Gallic acid was the major phenolic compound, comprising an average of 27% of the measured total phenols and exceeding 70% in some populations. Colorimetric analysis (101 samples) of total polyphenols extracted from shea butter into hexane gave an average of 97 ppm, with the values for different provenances varying between 62 and 135 ppm of total polyphenols.

  10. 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.

  11. 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.

  12. Mortar constituent of concrete under cyclic compression

    Science.gov (United States)

    Maher, A.; Darwin, D.

    1980-10-01

    The behavior of the mortar constituent of concrete under cyclic compression was studied and a simple analytic model was developed to represent its cyclic behavior. Experimental work consisted of monotonic and cyclic compressive loading of mortar. Two mixes were used, with proportions corresponding to concretes having water cement ratios of 0.5 and 0.6. Forty-four groups of specimens were tested at ages ranging from 5 to 70 days. complete monotonic and cyclic stress strain envelopes were obtained. A number of loading regimes were investigated, including cycles to a constant maximum strain. Major emphasis was placed on tests using relatively high stress cycles. Degradation was shown to be a continuous process and a function of both total strain and load history. No stability or fatigue limit was apparent.

  13. 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.

  14. Alcohol Calorie Calculator

    Science.gov (United States)

    ... Alcohol Calorie Calculator Weekly Total 0 Calories Alcohol Calorie Calculator Find out the number of beer and ... Calories College Alcohol Policies Interactive Body Calculators Alcohol Calorie Calculator Alcohol Cost Calculator Alcohol BAC Calculator Alcohol ...

  15. 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.

  16. Calculation of illuminance distribution and its coefficient of variation in infinitely long interior with luminous surface ceiling by Monte Carlo simulation. Monte Carlo simulation ni yoru tenjomen kogen wo motsu mugencho shitsunal no shodo bunpu to hendo keisu

    Energy Technology Data Exchange (ETDEWEB)

    Nagata, M. (The University of Tokushima, Tokushima (Japan))

    1991-01-15

    Monte Carlo simulation (MCS) was applied to the estimation of illuminance distribution in infinitely long interiors which had visual obstructions and luminous surface ceilings, and its coefficient of variation (percentage of standard deviation to average value) was studied. The illuminance distributions obtained by MCS were compared with those calculated by theoretical equations hased on teh contour integration method, and the conservation law of photon bundles was also investigated. As a result, it was concluded that MCS results of direct illuminance distributions agree with those obtained by contour integration method in infinitely long concave interiors which have luminous surface ceilings of various shapes and four visual obstructions. The coefficient of variation varies noteworthily when visual obstructions are located in asymmetrical positions. The uniformity in illuminance distributions is improved by transparent visual obstructions. The conservation law of photon bundles holds well in the concave interiors with transparent visual obstructions. Therefore, it seems that MCS technique for illuminance calculation is a very powerful tool in infinite long concave interior spaces. 19 refs., 11 figs.

  17. Anti-inflammatory and analgesic activities: Chemical constituents of ...

    African Journals Online (AJOL)

    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 PGHS.

  18. Atomic structure of the indium-induced Ge(001)(¤n¤x4) surface reconstruction determined by scanning tunneling microscopy and ¤ab initio¤ calculations

    DEFF Research Database (Denmark)

    Falkenberg, G.; Bunk, O.; Johnson, R.L.

    2002-01-01

    . Sci. 123/124, 104 (1998) for In on Si(001). For the (4x4) subunit, we propose a model that includes the main features of the (3x4) subunit together with additional mixed Ge-In dimers. The atomic positions were optimized using ab initio total-energy calculations. The calculated local densities......Using scanning-tunneling microscopy (STM) and first-principles total-energy calculations, we have determined the atomic geometry of the superstructures formed by the adsorption of up to 0.5 monolayer of indium on Ge(001) and annealing at temperatures above 200 degreesC. A strong interaction between...... indium adatoms and the germanium substrate atoms leads to the formation of two different In-Ge subunits on the Ge(001) surface. In the subsaturation regime separate (nx4) subunits are observed where n can be either 3 or 4 and the STM images resemble those of the Si(001)-(3x4)-In and -Al reconstructions...

  19. Vertical profile of the specific surface area and density of the snow at Dome C and on a transect to Dumont D'Urville, Antarctica – albedo calculations and comparison to remote sensing products

    Directory of Open Access Journals (Sweden)

    J.-C. Gallet

    2011-08-01

    Full Text Available The specific surface area (SSA of snow determines in part the albedo of snow surfaces and the capacity of the snow to adsorb chemical species and catalyze reactions. Despite these crucial roles, almost no value of snow SSA are available for the largest permanent snow expanse on Earth, the Antarctic. We report the first extensive study of vertical profiles of snow SSA near Dome C (DC: 75°06' S, 123°20' E, 3233 m a.s.l. on the Antarctic plateau, and at seven sites during the logistical traverse between Dome C and the French coastal base Dumont D'Urville (DDU: 66°40' S, 140°01' E during the Austral summer 2008–2009. We used the DUFISSS system, which measures the IR reflectance of snow at 1310 nm with an integrating sphere. At DC, the mean SSA of the snow in the top 1 cm is 38 m2 kg−1, decreasing monotonically to 14 m2 kg−1 at a depth of 50 cm. Along the traverse, the snow SSA profile is similar to that at DC in the first 600 km from DC. Closer to DDU, the SSA of the top 5 cm is 23 m2 kg−1, decreasing to 19 m2 kg−1 at 50 cm depth. This difference is attributed to wind, which causes a rapid decrease of surface snow SSA, but forms hard windpacks whose SSA decrease more slowly with time. Since light-absorbing impurities are not concentrated enough to affect albedo, the vertical profiles of SSA and density were used to calculate the spectral albedo of the snow for several realistic illumination conditions, using the DISORT radiative transfer model. A preliminary comparison with MODIS data is presented and our calculations and MODIS data show similar trends.

  20. 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.

  1. 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.

  2. [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.

  3. Constituent Lower Extremity Work (CLEW) approach: A novel tool to visualize joint and segment work.

    Science.gov (United States)

    Ebrahimi, Anahid; Goldberg, Saryn R; Wilken, Jason M; Stanhope, Steven J

    2017-07-01

    Work can reveal the mechanism by which movements occur. However, work is less physically intuitive than more common clinical variables such as joint angles, and are scalar quantities which do not have a direction. Therefore, there is a need for a clearly reported and comprehensively calculated approach to easily visualize and facilitate the interpretation of work variables in a clinical setting. We propose the Constituent Lower Extremity Work (CLEW) approach, a general methodology to visualize and interpret cyclic tasks performed by the lower limbs. Using six degree-of-freedom power calculations, we calculated the relative work of the four lower limb constituents (hip, knee, ankle, and distal foot). In a single pie chart, the CLEW approach details the mechanical cost-of-transport, the percentage of positive and negative work performed in stance phase and swing phase, and the individual contributions of positive and negative work from each constituent. This approach can be used to compare the constituent-level adaptations occurring between limbs of individuals with impairments, or within a limb at different gait intensities. In this article, we outline how to generate and interpret the CLEW pie charts in a clinical report. As an example of the utility of the approach, we created a CLEW report using average reference data from eight unimpaired adult subjects walking on a treadmill at 0.8 statures/s (1.4m/s) compared with data from the intact and prosthetic limbs of an individual with a unilateral amputation walking with an above-knee passive prosthesis. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Combining the effect of crops surface albedo variability on the radiative forcing together with crop GHG budgets calculated from in situ flux measurements in a life cycle assessment approach: methodology and results

    Science.gov (United States)

    Ceschia, E.; Ferlicoq, M.; Brut, A.; Tallec, T.

    2013-12-01

    The carbon and GHG budgets (GHGB) of the 2 crop sites with contrasted management located in South West France was estimated over a complete rotation by combining a classical LCA approach with on site CO2 flux measurements. At both sites, carbon inputs (organic fertilization, seeds), carbon exports (harvest) and net ecosystem production (NEP), measured with the eddy covariance technique, were estimated. The variability of the different terms and their relative contributions to the net ecosystem carbon budget (NECB) were analyzed for all site-years, and the effect of management on NECB was assessed. To account for GHG fluxes that were not directly measured on site, we estimated the emissions caused by field operations (EFO) for each site using emission factors from the literature. The EFO were added to the NECB to calculate the total GHGB for a range of cropping systems and management regimes. N2O emissions were calculated following the IPCC (2007) guidelines or and CH4 emissions were assumed to be negligible. Albedo was calculated continuously using the short wave incident and reflected radiation measurements in the field from CNR1 sensors. Rapid changes in surface albedo typical from those ecosystems and resulting from management and crop phenology were analysed. The annual radiative forcing for each plot was estimated by calculating the difference between a mean annual albedo for each crop and a reference bare soil albedo value calculated over 5 years for each plot. To finalize the radiative forcing calculation, the method developed by Muñoz et al (2010) using up and down atmospheric transmittance had to be corrected so it would only account for up-going atmospheric transmittance. Annual differences in radiative forcing between crops were then converted in g C equivalent m-2 in order to add this effect to the GHG budget of each crop within a rotation. This methodology could be applied to all ICOS/NEON cropland sites. We found that the differences in radiative

  5. 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.

  6. 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.

  7. In-situ Kd values and geochemical behavior for inorganic and organic constituents of concern at the TNX Outfall Delta

    Energy Technology Data Exchange (ETDEWEB)

    Kaplan, D.I.

    2000-02-11

    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.

  8. The Creation of Districts and Constituencies in Ghana: Some ...

    African Journals Online (AJOL)

    The creation of administrative districts and parliamentary constituencies constitute major aspects of the internal organisation of states. The Ghanaian Constitution of 1992 invests the creation of districts and constituencies in the Presidency and the independent Electoral Commission respectively. This arrangement has ...

  9. 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.

  10. Spin structure of the nucleon and the constituent quark model

    Energy Technology Data Exchange (ETDEWEB)

    Abbas, Afsar

    1989-05-01

    It is shown that the constituent quark model is capable of giving a consistent description of the integrated spin-dependent structure function of the nucleon. This enables us to perceive an intrinsic connection between the current and the constituent pictures of the quark. (author).

  11. The Creation of Districts and Constituencies in Ghana: Some ...

    African Journals Online (AJOL)

    Abstract. The creation of administrative districts and parliamentary constituencies constitute major aspects of the internal organisation of states. The Ghanaian. Constitution of 1992 invests the creation of districts and constituencies in the. Presidency and the independent Electoral Commission respectively. This arrangement ...

  12. 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...

  13. Lipid fraction constituents and evaluation of anti-anaphylactic activity ...

    African Journals Online (AJOL)

    The lipid fraction constituents as well as evaluation of anti-anaphylactic activity of Prunus mahaleb L. Kernels were studied. Prunus mahaleb L. kernels were obtained from the local market in Cairo, Egypt. Investigation of the fatty acids revealed that oleic and linoleic acids are the major constituents. 12 compounds were ...

  14. SEM investigation of minor constituents of carbide materials ...

    Indian Academy of Sciences (India)

    1267–1271. c Indian Academy of Sciences. SEM investigation of minor constituents of carbide materials ... distribution of admixture constituents. It is found that the most common minor phase represents Al–Fe–Si–C-based alloys. ... into pellets of 20 mm in diameter and 15 mm in thickness which were heated up to 1700.

  15. Scattering Phase Functions of Constituents of Mineral Dust Aerosols ...

    African Journals Online (AJOL)

    The results show that there is increasing asymmetry and complexity of the phase functions with increasing radial sizes for each of the selected constituents: Illite, Kaolinite, Montmorillonte, Hematite, Calcite and Quartz. The behaviour of these constituents as observed by their phase functions provide information on the ...

  16. [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.

  17. [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.

  18. Volatile constituents from Samanae saman (Jacq.) Merr. Fabaceae ...

    African Journals Online (AJOL)

    The oil was analyzed by GC-MS. Altogether, 32 compounds were identified accounting for 99.7% of the total oil content. Fatty acids comprised 69.1% of the oil content; with palmitic acid (55.6%) being the most singly abundant constituent. 1,8-Cineole (15.9%) was the quantitatively significant constituent of the terpenoids.

  19. 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 ...

  20. Chemical constituents of the solvent extracted and hydrodistilled ...

    African Journals Online (AJOL)

    Investigations were conducted on the effect of solvents of extraction (n–hexane, chloroform and toluene) on the chemical constituents of the essential oils of two popular spices in Nigeria, namely; African nutmeg (Monodora myristica) and Turmeric (Curcuma domestica). Comparisons were made on the chemical constituents ...

  1. [Chemical constituents from flos Sesamum indicum L].

    Science.gov (United States)

    Hu, Yong-Mei; Ye, Wen-Cai; Yin, Zhi-Qi; Zhao, Shou-Xun

    2007-03-01

    Sesame (Sesamum indicum L. ) belongs to Pedaliaceae, and its dry flowers have been used to cure alopecia, frostbite and constipation as a Traditional Chinese Medicine. Interestingly, the Flos Sesamum indicum L. was usually used to cure verruca vulgaris and verruca plana in folk of China, and showed a pleasant result. Previous chemical investigations of this plant mainly concentrate on its seeds, showed the presence of proteins and fat oils, herein we make a systematic chemical research on the dry flowers of this plant. Column chromatography including silica gel, C18 and Sephadex LH-20 were used to separate the chemical constituents and the structures were determined by chemical and spectroscopic methods. Ten compounds were isolated from the 95% ethanol extract of the plant and elucidated as latifonin (1), momor-cerebroside (2), soya-cerebroside II (3), 1-O-beta-D-glucopyranosyl-(2S, 3S, 4R, 5E,9Z)-2-N-(2'-hydroxytetracosanoyl) 1,3,4-trihydroxy-5,9-octadienine (4), 1-O-beta-D-glucopyranosyl-(2S, 3S, 4R, 8Z)-2-N-(2' R) 2'-hydroxytetracosanoyl) 3,4-dihydroxy-8-octadene (5), (2S, 1" S) -aurantiamide acetate (6), benzyl alcohol-O-(2'-O-beta-D-xylopyranosyl, 3'-O-beta-D-glucopyranoside)-beta-D-glucopyranoside (7), beta-sitosterol (8), daucosterol (9) and D-galacititol (10). Among them, 4 is a new compound, and others were isolated from the flowers of the plant for the first time. Compounds 2 to 4 belong to cerebroside, which is rare to be found in land plants and was proved to possess many bioactivities.

  2. Dairy constituents and neurocognitive health in ageing.

    Science.gov (United States)

    Camfield, David A; Owen, Lauren; Scholey, Andrew B; Pipingas, Andrew; Stough, Con

    2011-07-01

    Age-related cognitive decline (ARCD) and dementia are of increasing concern to an ageing population. In recent years, there has been considerable research focused on effective dietary interventions that may prevent or ameliorate ARCD and dementia. While a number of studies have considered the impact that dairy products may have on physiological health, particularly with regard to the metabolic syndrome and cardiovascular health, further research is currently needed in order to establish the impact that dairy products have in the promotion of healthy brain function during ageing. The present review considers the available evidence for the positive effects of dairy products on the metabolic syndrome and glucose regulation, with consideration of the implications for neurocognitive health. A literature search of current (September 2010) meta-analyses/reviews and original research regarding dairy products and cognition was conducted through SCOPUS using the following search terms for dairy consituents: dairy, milk, cheese, yoghurt, probiotics, whey protein, alpha lactalbumin, calcium, B-12, bioactive peptides and colostrinin (CLN). These search terms for dairy products were combined with the following search terms related to cognition and health: cognition, cognitive decline, dementia, Alzheimer's disease, metabolic syndrome, diabetes, insulin resistance and glucose regulation. Concerns regarding SFA and other fatty acids found in dairy products are also reviewed in relation to different forms of dairy products. The review also considers recent evidence for positive neurocognitive effects associated with bioactive peptides, CLN and proline-rich polypeptides, α-lactalbumin, vitamin B12, calcium and probiotics. Future directions for the extraction and purification of beneficial constituents are also discussed. It is concluded that low-fat dairy products, when consumed regularly as part of a balanced diet, may have a number of beneficial outcomes for neurocognitive health

  3. Applying toxicological risk assessment principles to constituents of smokeless tobacco products: implications for product regulation.

    Science.gov (United States)

    Ayo-Yusuf, Olalekan A; Connolly, Greg N

    2011-01-01

    To determine how information on chemical constituents of different smokeless tobacco products (STPs) may be used in cancer risk assessment for regulatory purposes. This study investigated select STP constituents potentially associated with significant cancer risk by applying a known toxicological risk assessment framework. Cancer risk estimates were obtained for selected constituents of STPs and a medicinal nicotine gum formulation with comparable toxicity information and also median concentration data on the GothiaTek analytes. The calculated cancer risk was considered 'unacceptable' if it exceeded the US Environmental Protection Agency's (USEPA's) benchmark of an 'acceptable' cancer risk of 10E-6. The cancer risk estimates derived from daily use of 10 g of STPs meeting the industry-set GothiaTek limits exceed the levels generally considered 'acceptable' by the USEPA at least 8000 times. Except for the medicinal nicotine tested, all the STP types, including the relatively lower tobacco specific nitrosamine (TSNA)-containing snus, were found to carry an 'unacceptable' cancer risk. The calculated cancer risks associated with the snus and the US moist snuff products were, respectively, at least 1000 times and 6000 times greater than the minimum acceptable. TSNA and cadmium are associated with the largest estimated cancer risks for all the STPs evaluated. This study's findings provide an empirical risk assessment that could guide STP regulation using an existing toxicological assessment framework. The study findings question the scientific rationale of the industry-set standards and highlight the need for regulatory actions to reduce specific toxicants in all STPs.

  4. 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.

  5. 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

  6. Pion generalized parton distributions within a fully covariant constituent quark model

    Energy Technology Data Exchange (ETDEWEB)

    Fanelli, Cristiano [Massachusetts Institute of Technology, Cambridge, MA (United States). Lab. for Nuclear Science; Pace, Emanuele [' ' Tor Vergata' ' Univ., Rome (Italy). Physics Dept.; INFN Sezione di TorVergata, Rome (Italy); Romanelli, Giovanni [Rutherford-Appleton Laboratory, Didcot (United Kingdom). STFC; Salme, Giovanni [Istituto Nazionale di Fisica Nucleare, Rome (Italy); Salmistraro, Marco [Rome La Sapienza Univ. (Italy). Physics Dept.; I.I.S. G. De Sanctis, Rome (Italy)

    2016-05-15

    We extend the investigation of the generalized parton distribution for a charged pion within a fully covariant constituent quark model, in two respects: (1) calculating the tensor distribution and (2) adding the treatment of the evolution, needed for achieving a meaningful comparison with both the experimental parton distribution and the lattice evaluation of the so-called generalized form factors. Distinct features of our phenomenological covariant quark model are: (1) a 4D Ansatz for the pion Bethe-Salpeter amplitude, to be used in the Mandelstam formula for matrix elements of the relevant current operators, and (2) only two parameters, namely a quark mass assumed to be m{sub q} = 220 MeV and a free parameter fixed through the value of the pion decay constant. The possibility of increasing the dynamical content of our covariant constituent quark model is briefly discussed in the context of the Nakanishi integral representation of the Bethe-Salpeter amplitude. (orig.)

  7. Constituent quark-light vector mesons effective couplings in a weak background magnetic field

    Science.gov (United States)

    Braghin, Fábio L.

    2018-01-01

    Effective couplings between light SU(2) vector and axial mesons and constituent quarks are calculated in the presence of a background electromagnetic field by considering a one dressed gluon exchange quark-quark interaction. The effective coupling constants, obtained from a large quark mass expansion, are expressed in terms of the Lagrangian parameters of the initial model and of components of the quark and nonperturbative gluon propagators. In spite of many possible couplings, only a few coupling constants emerge. As a second step, constituent quark-vector and axial mesons effective coupling constants are redefined to show explicit dependence on a weak background magnetic field. Ratios between the effective coupling constants are found in the limit of large quark effective mass and numerical estimates are presented.

  8. 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

  9. 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.

  10. Identification of the effective constituents for anti-inflammatory activity of Ju-Zhi-Jiang-Tang, an ancient traditional Chinese medicine formula.

    Science.gov (United States)

    Wang, Shufang; Chen, Pinghong; Jiang, Wei; Wu, Leihong; Chen, Lulin; Fan, Xiaohui; Wang, Yi; Cheng, Yiyu

    2014-06-27

    The anti-inflammatory constituents of Ju-Zhi-Jiang-Tang (JZJT), a formula used for thousands of years in China, were identified by LC-MS and pharmacological activity evaluation. In this study, the whole extract of formula was separated into multiple components to facilitate the analytical process. To characterize their contributions to pharmacological activity of formula, activity indexes of constituents were proposed and calculated for the first time, which integrated the chemical and pharmacological information of multiple components. Among the 151 constituents detected in JZJT by LC-Q-TOF-MS and LC-IT-MS, a total number of 108 constituents were identified unambiguously or tentatively, including eighteen potential novel compounds. And, the structures of some constituents were confirmed by NMR. According to their activity indexes, polymethoxy flavones were indicated as the major active constituents responsible for the anti-inflammatory activity of JZJT. To verify the feasibility of activity indexes in predicting the active constituents, nine compounds with positive and negative index values were selected to validate their anti-inflammatory activity in vitro. The results showed that two polymethoxy flavones with higher positive index values, i.e., nobiletin and tangeretin can significantly exert anti-inflammatory effects, while other compounds with negative values did not show any activity. In conclusion, our results indicated the proposed approach might be an efficient and rapid way to identify active constituents of TCM formulae. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. 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.

  12. [Analysis of the volatile constituents from Loranthus delavayi].

    Science.gov (United States)

    Liao, Peng-Ying; Lu, Pan-Fang

    2013-08-01

    To study the volatile constituents of Loranthus delavayi. The volatile constituents were extracted by steam distillation and supercritical CO2 fluid extraction, and the chemical compositions were analyzed by GC-MS techniques. Sixty-one peaks were separated and 41 of them were identified, accounting for 81.15% of the total content from the extracts of steam distillation; Ninty-tuo peaks were separated from the extracts of supercritical CO2 fluid extraction, and 46 of them were identified, accounting for 63.31% of the total content. There are great differences between the chemical compositions of the volatile constituents extracted by steam distillation and supercritical CO2 fluid extraction.

  13. HENRY'S LAW CALCULATOR

    Science.gov (United States)

    On-Site was developed to provide modelers and model reviewers with prepackaged tools ("calculators") for performing site assessment calculations. The philosophy behind OnSite is that the convenience of the prepackaged calculators helps provide consistency for simple calculations,...

  14. [Low Polar Constituents from Annona squamosa Fruit Pericarp].

    Science.gov (United States)

    Chen, Ya-yun; Bai, Gang-gang; Chen, Yong; Li, Xiang

    2015-07-01

    To study the low polar constituents from Annona squamosa fruit pericarp. The fruit pericarp was percolated with 95% EtOH at room temperature. The extract was subjected to Silica gel chromatography and eluted with gradually more polar and EtOAc-MeOH mixtures. The part eluted range Pet-EtOAc from 5:1 to 1:1 was subjected to repeated column chromatography. The constituents were identified by physicochemical property and NMR data. Eight constituents were isolated and identified as tricosane(1), β-sitosterol(2), succinic acid (3), annosquamosin D(4), 4α-hydroxy-19-nor-(E)-kauran-17-oic acid(5), (E)-16β, 17-dihydroxy-kauran-19-oic acid(6), (E)-16α, 17-dihydroxy-kauran-19-oic acid(7), and 16β-hydroxy-17-acetoxy-(E)-kauran-19-oic acid(8). All constituents are firstly isolated from Annona squamosa fruit pericarp except compound 6.

  15. 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, ...

  16. 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 ...

  17. Nutrient and anti-nutritional constituents of Penisetum purpureum ...

    African Journals Online (AJOL)

    nutritional constituents of some tree plants (Ficus sur, Bridelia macarrantii, Gmelina arborea and Albizia saman) and forage grass (Penisetum purpureum) in south- western Nigeria. Results indicated significant (P<0.05) variability in values of ...

  18. 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)

  19. [Chemical constituents study on the fruiting bodies of Lactarius rufus].

    Science.gov (United States)

    Ma, Bing-Ji; Ruan, Yuan; Liu, Ji-Kai

    2008-02-01

    To investigate the chemical constituents of Lactarius rufus. Chemical constituents of Lactarius rufus were isolated by column chromatography. Six compounds were isolated and identified as stearic acid (1), 3beta-hydroxyerg-osta-5,7,22-triene (2), sotolon (3), lactarorufin A (4), rufuslactone (5) and D-allitol (6), respectively. Compound 5 is the main sesquiterpenoid of Lactarius rufus and has the potential for the further investigation.

  20. [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.

  1. [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.

  2. 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.

  3. 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 ...

  4. A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

    Science.gov (United States)

    Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

    2017-04-01

    A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

  5. 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...

  6. Buoyant plume calculations

    International Nuclear Information System (INIS)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures

  7. Buoyant plume calculations

    Energy Technology Data Exchange (ETDEWEB)

    Penner, J.E.; Haselman, L.C.; Edwards, L.L.

    1985-01-01

    Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures.

  8. Reaction Dynamics of O((3)P) + Propyne: II. Primary Products, Branching Ratios, and Role of Intersystem Crossing from Ab Initio Coupled Triplet/Singlet Potential Energy Surfaces and Statistical Calculations.

    Science.gov (United States)

    Gimondi, Ilaria; Cavallotti, Carlo; Vanuzzo, Gianmarco; Balucani, Nadia; Casavecchia, Piergiorgio

    2016-07-14

    The mechanism of the O((3)P) + CH3CCH reaction was investigated using a combined experimental/theoretical approach. Experimentally the reaction dynamics was studied using crossed molecular beams (CMB) with mass-spectrometric detection and time-of-flight analysis at 9.2 kcal/mol collision energy. Theoretically master equation (ME) simulations were performed on a potential energy surface (PES) determined using high-level ab initio electronic structure calculations. In this paper (II) the theoretical results are described and compared with experiments, while in paper (I) are reported and discussed the results of the experimental study. The PES was investigated by determining structures and vibrational frequencies of wells and transition states at the CASPT2/aug-cc-pVTZ level using a minimal active space. Energies were then determined at the CASPT2 level increasing systematically the active space and at the CCSD(T) level extrapolating to the complete basis set limit. Two separate portions of the triplet PES were investigated, as O((3)P) can add either on the terminal or the central carbon of the unsaturated propyne bond. Minimum energy crossing points (MECPs) between the triplet and singlet PESs were searched at the CASPT2 level. The calculated spin-orbit coupling constants between the T1 and S0 electronic surfaces were ∼25 cm(-1) for both PESs. The portions of the singlet PES that can be accessed from the MECPs were investigated at the same level of theory. The system reactivity was predicted integrating stochastically the one-dimensional ME using Rice-Ramsperger-Kassel-Marcus theory to determine rate constants on the full T1/S0 PESs, accounting explicitly for intersystem crossing (ISC) using the Landau-Zener model. The computational results are compared both with the branching ratios (BRs) determined experimentally in the companion paper (I) and with those estimated in a recent kinetic study at 298 K. The ME results allow to interpret the main system reactivity: CH

  9. Brain correlates of constituent structure in sign language comprehension.

    Science.gov (United States)

    Moreno, Antonio; Limousin, Fanny; Dehaene, Stanislas; Pallier, Christophe

    2017-11-21

    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.

  10. Near infrared analysis (NIRA) as a method to simultaneously evaluate spectral featureless constituents in soils

    International Nuclear Information System (INIS)

    Ben-dor, E.; Banin, A.

    1995-01-01

    High resolution diffuse reflectance spectra (3113 spectral points) in the near infrared region (NIR) were recorded for 91 soil samples from Israel. Ten soil constituents (total iron [Fe2O3], aluminum [Al2O3]), silica [SiO2], potassium [K2O], and phosphorous [P3O2], loss on ignition residual [LOI], free iron oxides [Fed], aggregate size (1.5-2mm) fraction [F1], average aggregate size (mm) [AVGR], and sodium adsorption percentages [CNaP]) were measured by routine methods employed in soil laboratories. An empirical model to predict each property from its reflectance spectrum in the near infrared spectral region was developed by adapting the near infrared analysis (NIRA) technique. Several data manipulations were used in order to obtain optimum performance. The optimum performance of several soil constituents was found to be at 3113 spectral points (Al2O3, Fed, and K2O) and 310 spectral points (Fe2O3), whereas for others (SiO2, AVGR, and F1) even 25 spectral points provided sufficient performance. Strong support for the capability of NIRA was obtained by a careful examination of the possible correlation between spectrally active soil properties (clay content [CLAY], specific surface area [SSA], hygroscopic moisture [HIGF] and calcite [CaCO3]), which were studied elsewhere, and the featureless constituents studied here. A slight bias was found for the prediction of Al2O3 and Fed, and a greater bias was found for K2O, suggesting that further study regarding the prediction of these constituents is needed. It was concluded that NIRA is a very promising vehicle for rapid and nonrestrictive analysis of soil materials

  11. Final disposal room structural response calculations

    International Nuclear Information System (INIS)

    Stone, C.M.

    1997-08-01

    Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations

  12. Magnetic Field Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...

  13. Variational study of the constituents of cholesterol stones by laser-induced breakdown spectroscopy.

    Science.gov (United States)

    Singh, Vivek K; Rai, Vinita; Rai, A K

    2009-01-01

    The major and minor constituents of cholesterol gallstones were investigated by Laser-induced breakdown spectroscopy. The elements detected in the center and in the shell part were calcium (Ca), carbon (C), copper (Cu), hydrogen (H), magnesium (Mg), nitrogen (N), sodium (Na), oxygen (O) and potassium (K), but Cu was absent from the surface of the cholesterol gallstones. Our experimental results revealed that calcium was a major constituent of cholesterol gallstones. Our results also showed that the concentration of Ca, Cu and Mg were large in the center in comparison with the shell. Laser-induced breakdown (LIB) spectra of both portions of the surface (colored part and discolored part) of the cholesterol gallstones were recorded. The concentrations of sodium and potassium were higher in the non-pigmented (colored) part than in the pigmented part (discolored/pigment), which showed that the deficiency of sodium and potassium was playing a key role in the formation of discoloration at the different locations on the outer surfaces of the cholesterol gallstones. Thus, laser-induced breakdown spectroscopy (LIBS) is a suitable technique for the analysis of cholesterol gallstones without any sample preparation.

  14. Density-matrix simulation of small surface codes under current and projected experimental noise

    Science.gov (United States)

    O'Brien, T. E.; Tarasinski, B.; DiCarlo, L.

    2017-09-01

    We present a density-matrix simulation of the quantum memory and computing performance of the distance-3 logical qubit Surface-17, following a recently proposed quantum circuit and using experimental error parameters for transmon qubits in a planar circuit QED architecture. We use this simulation to optimize components of the QEC scheme (e.g., trading off stabilizer measurement infidelity for reduced cycle time) and to investigate the benefits of feedback harnessing the fundamental asymmetry of relaxation-dominated error in the constituent transmons. A lower-order approximate calculation extends these predictions to the distance-5 Surface-49. These results clearly indicate error rates below the fault-tolerance threshold of the surface code, and the potential for Surface-17 to perform beyond the break-even point of quantum memory. However, Surface-49 is required to surpass the break-even point of computation at state-of-the-art qubit relaxation times and readout speeds.

  15. [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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Nigella sativa and its active constituent thymoquinone in oral health

    Directory of Open Access Journals (Sweden)

    Safia A. AlAttas

    2016-03-01

    Full Text Available In this review, we summarized published reports that investigated the role of Nigella sativa (NS and its active constituent, thymoquinone (TQ in oral health and disease management. The literature studies were preliminary and scanty, but the results revealed that black seed plants have a potential therapeutic effect for oral and dental diseases. Such results are encouraging for the incorporation of these plants in dental therapeutics and hygiene products. However, further detailed preclinical and clinical studies at the cellular and molecular levels are required to investigate the mechanisms of action of NS and its constituents, particularly TQ.

  1. Nigella sativa and its active constituent thymoquinone in oral health

    Science.gov (United States)

    AlAttas, Safia A.; Zahran, Fat’heya M.; Turkistany, Shereen A.

    2016-01-01

    In this review, we summarized published reports that investigated the role of Nigella sativa (NS) and its active constituent, thymoquinone (TQ) in oral health and disease management. The literature studies were preliminary and scanty, but the results revealed that black seed plants have a potential therapeutic effect for oral and dental diseases. Such results are encouraging for the incorporation of these plants in dental therapeutics and hygiene products. However, further detailed preclinical and clinical studies at the cellular and molecular levels are required to investigate the mechanisms of action of NS and its constituents, particularly TQ. PMID:26905343

  2. Modeling of constituent redistribution in U Pu Zr metallic fuel

    Science.gov (United States)

    Kim, Yeon Soo; Hayes, S. L.; Hofman, G. L.; Yacout, A. M.

    2006-12-01

    A computer model was developed to analyze constituent redistribution in U-Pu-Zr metallic nuclear fuels. Diffusion and thermochemical properties were parametrically determined to fit the postirradiation data from a fuel test performed in the Experimental Breeder Reactor II (EBR-II). The computer model was used to estimate redistribution profiles of fuels proposed for the conceptual designs of small modular fast reactors. The model results showed that the level of redistribution of the fuel constituents of the designs was similar to the measured data from EBR-II.

  3. [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.

  4. A fast calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations

    Science.gov (United States)

    Fiorino, Steven T.; Elmore, Brannon; Schmidt, Jaclyn; Matchefts, Elizabeth; Burley, Jarred L.

    2016-05-01

    Properly accounting for multiple scattering effects can have important implications for remote sensing and possibly directed energy applications. For example, increasing path radiance can affect signal noise. This study describes the implementation of a fast-calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations into the Laser Environmental Effects Definition and Reference (LEEDR) atmospheric characterization and radiative transfer code. The multiple scattering algorithm fully solves for molecular, aerosol, cloud, and precipitation single-scatter layer effects with a Mie algorithm at every calculation point/layer rather than an interpolated value from a pre-calculated look-up-table. This top-down cumulative diffusivity method first considers the incident solar radiance contribution to a given layer accounting for solid angle and elevation, and it then measures the contribution of diffused energy from previous layers based on the transmission of the current level to produce a cumulative radiance that is reflected from a surface and measured at the aperture at the observer. Then a unique set of asymmetry and backscattering phase function parameter calculations are made which account for the radiance loss due to the molecular and aerosol constituent reflectivity within a level and allows for a more accurate characterization of diffuse layers that contribute to multiple scattered radiances in inhomogeneous atmospheres. The code logic is valid for spectral bands between 200 nm and radio wavelengths, and the accuracy is demonstrated by comparing the results from LEEDR to observed sky radiance data.

  5. WIPP conceptual design report. Addendum A. Design calculations for Waste Isolation Pilot Plant (WIPP)

    Energy Technology Data Exchange (ETDEWEB)

    1977-04-01

    The design calculations for the Waste Isolation Pilot Plant (WIPP) are presented. The following categories are discussed: general nuclear calculations; radwaste calculations; structural calculations; mechanical calculations; civil calculations; electrical calculations; TRU waste surface facility time and motion analysis; shaft sinking procedures; hoist time and motion studies; mining system analysis; mine ventilation calculations; mine structural analysis; and miscellaneous underground calculations.

  6. Photochemical fate of solvent constituents of Corexit oil dispersants.

    Science.gov (United States)

    Kover, Stephanie C; Rosario-Ortiz, Fernando L; Linden, Karl G

    2014-04-01

    In 2010, an estimated 1.87 million gallons (7079 cubic meters) of chemical dispersants were applied to open ocean waters in the Gulf of Mexico as part of the response to the Deepwater Horizon blowout. This unprecedented volume of dispersant application highlighted the importance of dispersant chemical formulations, raising questions of dispersant fate and transport in the open ocean and spurring research into formulation improvements. The research presented here elucidates the contribution of photolytic processes to the degradation of two solvent constituents of these dispersant mixtures: propylene glycol (PG) and 2-butoxyethanol (2-BE). A series of photodegradation experiments were conducted to determine the contribution of direct photolysis and indirect photolysis via hydroxyl radical (HO) to compound degradation. Experiments were performed using both deep UV light sources (low pressure (LP) and medium pressure (MP) mercury vapor ultraviolet (UV) lamps) and a solar simulator. Sample matrices included ultrapure water, nitrate amended water, hydrogen peroxide (H2O2) spiked water, Gulf of Mexico seawater, and a surface water from Boulder, CO. Experiments included determination of the molar absorption coefficients (ε) and the HO reaction rate constants (kHO) of the individual compounds. Data illustrated that significant direct photolysis of either PG or 2-BE from sunlight is unlikely. The kHO for PG and 2-BE were determined to be 6.15 × 10(8) M(-1) s(-1) and 1.15 × 10(9) M(-1) s(-1), respectively. Solar simulation and UV experiments indicate that in natural systems, neither PG nor 2-BE is expected to undergo significant, rapid degradation due to direct or indirect photolysis. PG and 2-BE are effectively degraded through indirect photolysis in the presence of high HO concentrations, suggesting UV/H2O2 is a feasible possibility for the treatment of waters containing PG and 2-BE. Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. 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.

  8. 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 ...

  9. 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.)

  10. 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 ...

  11. Antibacterial studies and phytochemical constituents of South Indian ...

    African Journals Online (AJOL)

    STORAGESEVER

    2009-10-05

    Oct 5, 2009 ... tannins, terpenoids, alkaloids and other mixtures. (Schultes, 1978). The Phyllanthus genus is a source of plant chemicals. Extracts of Phyllanthus have secondary compounds like alkaloid, flavonoid, lignin, phenol, tannin and terpene. Many of the “active“ constituents are attributed to biologically active lignin, ...

  12. 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

  13. 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.

  14. 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 ...

  15. Biological and therapeutic properties of chemical propolis constituents.

    OpenAIRE

    Marcucci, MC

    1996-01-01

    Chemical composition of propolis, mainly the compounds identified in the last fourteen years, is presented. The chemical constituents which may be relevant to its biological and therapeutical activities are discussed. The antimicrobial and cytotoxic activities and pharmacological properties of propolis are presented. Some recent concepts about propolis and its use in medicine are showed.

  16. Avoiding Attachment Ambiguities: The Role of Constituent Ordering

    Science.gov (United States)

    Arnold, Jennifer E.; Wasow, Thomas; Asudeh, Ash; Alrenga, Peter

    2004-01-01

    Three experiments investigated whether speakers use constituent ordering as a mechanism for avoiding ambiguities. In utterances like ''Jane showed the letter to Mary to her mother,'' alternate orders would avoid the temporary PP-attachment ambiguity (''Jane showed her mother the letter to Mary,'' or ''Jane showed to her mother the letter to…

  17. Lipid Fraction Constituents and Evaluation of Anti-anaphylactic ...

    African Journals Online (AJOL)

    starcom

    Abstract. The lipid fraction constituents as well as evaluation of anti-anaphylactic activity of Prunus mahaleb L. ... Key words: Prunus mahaleb L., Rosaceae, lipids, fatty acids, toxicity, antianaphylactic activity. .... congestion and bluish discoloration of the liver, spleen and kidneys as well as dilatation and stagnation of blood.

  18. flavonoid constituents of the mature fruit of tetrapleura tetraptera

    African Journals Online (AJOL)

    Prince Acheampong

    report of the isolation of such consti-tuents from the genus Tetrapleura, although as a class of secondary metabolites, flavonoids have been reported to occur in some parts of T. tetraptera including the stem bark. (El-izzi et al., 1990). Secondly, the isolated flavonoids have demonstrated various biological activities. For.

  19. Antibacterial-guided isolation of constituents from Senna alata ...

    African Journals Online (AJOL)

    Antibacterial-guided isolation of constituents from Senna alata leaves with a particular reference against Multi-Drug-Resistant Vibrio cholerae and Shigella flexneri. ... Senna alata is widely used in Cameroon for the treatment of several infections which include gonorrhoea, gastro-intestinal and skin diseases. Therefore, its ...

  20. 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): ...

  1. 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, ...

  2. Analysis of chemical constituents in medicinal plants of selected ...

    African Journals Online (AJOL)

    Thin layer chromatography (TLC) study of the alkaloids, flavonoids and saponins were carried out with different solvent systems and color of the spot and Rf value of each constituent was determined. Among the samples of C. intybus, relatively higher contents of alkaloids (14 g kg-1) were found in the sample collected from ...

  3. 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

  4. Chemical constituent analysis of the crown-of-thorns starfish ...

    African Journals Online (AJOL)

    The crown-of-thorns starfish Acanthaster planci is a major management issue on coral reefs and the exploring of effective control methods to the starfish is an interesting goal. In this study, the chemical constituent of the starfish were analyzed and the toxicity of the starfish was tested when it was used as mice diet.

  5. 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...

  6. Phytochemical constituents and effects of aqueous root-bark extract ...

    African Journals Online (AJOL)

    Aqueous extract of the leaves, stem-bark and root-bark of Ficus sycomorus were screened for chemical constituents and effects on muscle relaxation, local anaesthetic and sleeping time on 20 wister rats (138.7 - 143.9g ± 22.4 ) and one rabbit (1300 g ± 0.00). The extract contained tannins, alkaloids, reducing compounds, ...

  7. Characterization of Formation Water Constituents and the Effect of ...

    African Journals Online (AJOL)

    Characterization of Formation Water Constituents and the Effect of Fresh Water Dilution from Land Rig Location of the Niger Delta, Nigeria. ... The oil & grease values for 90/10 ratio at both ambient and formation temperature were 0.32(mg/l) and 0.2(mg/l) respectively. While the 50/50 ratio at both ambient and formation ...

  8. Polyphenolic constituents and antioxidant/antiradical activity in ...

    African Journals Online (AJOL)

    Alstonia scholaris (Linn.) leaves extracted in aqueous, dichloromethane (DCM), methanolic and ethanolic solvents were assessed for different polyphenolic constituents endowed with antioxidant/antiradical activity. Total phenolic, flavonoids and tannin contents were significantly (P<0.05) higher in ethanolic extract as ...

  9. Changing levels of blood-constituents during growth

    NARCIS (Netherlands)

    Wijn, J.F. de

    1966-01-01

    From schoolage through adolescence the changing level of blood constituents is illustrated for hemoglobin, serum iron, serum protein and protein-fractions, alkaline phosphatase and inorganic phosphate. Data have been collected from cross-sectional and sernilongitudinal studies during the passed ro

  10. Polyphenolic constituents and antioxidant/antiradical activity in ...

    African Journals Online (AJOL)

    USER

    2015-11-25

    Nov 25, 2015 ... The crushed leaves boiled in the edible oil have been used ... polyphenolic constituents endowed with high antioxidant/ antiradical activity in different extracts of A. scholaris leaves. MATERIALS AND METHODS. Collection and ... container of soxhlet apparatus according to method described by. Harborne ...

  11. 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 ...

  12. Variability in Biochemical Composition and Cell Wall Constituents ...

    African Journals Online (AJOL)

    Samples were analyzed for their biochemical composition - starch, amylose, amylopectin, total sugars, reducing sugars and non-reducing sugars along the head, middle and tail regions of each tuber using standard analytical methods. Cell wall constituents - acid detergent fibre, neutral detergent fibre, acid detergent lignin, ...

  13. 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 ...

  14. 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), ...

  15. Charge radii of octet and decuplet baryons in chiral constituent ...

    Indian Academy of Sciences (India)

    lated in the framework of chiral constituent quark model (χCQM) using a general parametrization method (GPM). Our results are not only comparable with the latest experimental studies but also agree with other phenomenological models. The effects of SU(3) symmetry breaking pertaining to the strangeness contribution ...

  16. The Phytochemical constituents and the effects of methanol extracts ...

    African Journals Online (AJOL)

    The Phytochemical constituents and the effects of methanol extracts of Phyllanthus amarus leaves (kidney stone plant) on the hormonal parameters of Male guinea pigs. ... use of the aerial part of this plant by traditional medicine practitioners to increase/improve libido and reproductive function in men. Although further ...

  17. short communication volatile constituents of essential oils of ...

    African Journals Online (AJOL)

    Preferred Customer

    The main constituents of E. pauciflora essential oil were cyperene (35.4%), cyperotundone (12.7%), isorotundene (9.3%) and cyperol .... 1390 1390 1396. 35.4. 28.8 β-Damascone. 1394. -. - β-Caryophyllene. 1418. 1670. -. 0.1. Caryophyllen-2-6-b-oxide. 1425. -. - α-Humulene. 1454 1454 1454. -. 0.3. Rotundene. 1460.

  18. LC-MS characterization of constituents of mesquite flour

    Science.gov (United States)

    Using an LC-MS method in conjunction with two complementary types of chromatographic retention modes—namely reversed phase and aqueous normal phase (ANP)—various compounds present in mesquite flour extracts were identified. Because of the diverse types of chemical constituents found in such natural ...

  19. The Relationship between Milk Constituents of Lactating Ewes and ...

    African Journals Online (AJOL)

    The objective of this study was to evaluate the relationship between milk constituents of ewes and linear body measurements of their lambs maintained under a semi-intensive management system. Twenty-eight ewes comprising 10 Yankasa (YA), 8 West African Dwarf (WAD) and 10 crossbred (YAxWAD) sheep with body ...

  20. 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,

  1. 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,…

  2. 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

  3. 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 ...

  4. Influence of sulfur fumigation on volatile oil constituents of ...

    African Journals Online (AJOL)

    This study reports the influence of sulfur fumigation on the chemical constituents of the volatile oil of Dangshen. Materials and Methods: The volatile oil of air-dried or sulfur fumigated Dangshen was extracted by water-steam distillation and separated by GC capillary column chromatography. The components in the individual ...

  5. 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)

  6. 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 ...

  7. Fate and source distribution of organic constituents in a river ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Earth System Science; Volume 124; Issue 6. Fate and source distribution of organic constituents in a ... P M Salas1 C H Sujatha1 C S Ratheesh Kumar1. Department of Chemical Oceanography, School of Marine Sciences, Cochin University of Science and Technology, Kochi 682 022, India.

  8. Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys

    DEFF Research Database (Denmark)

    Abrikosov, I. A.; Skriver, Hans Lomholt

    1993-01-01

    energies and work functions for three fcc-based alloys (Cu-Ni, Ag-Pd, and Au-Pt) over the complete concentration range. The calculated mixing enthalpies for the Ag-Pd and Au-Pt systems agrees with experimental values, and the calculated concentration dependence of the lattice parameters agrees...

  9. QCD constituent counting rules for neutral vector mesons

    Science.gov (United States)

    Brodsky, Stanley J.; Lebed, Richard F.; Lyubovitskij, Valery E.

    2018-02-01

    QCD constituent counting rules define the scaling behavior of exclusive hadronic scattering and electromagnetic scattering amplitudes at high momentum transfer in terms of the total number of fundamental constituents in the initial and final states participating in the hard subprocess. The scaling laws reflect the twist of the leading Fock state for each hadron and hence the leading operator that creates the composite state from the vacuum. Thus, the constituent counting scaling laws can be used to identify the twist of exotic hadronic candidates such as tetraquarks and pentaquarks. Effective field theories must consistently implement the scaling rules in order to be consistent with the fundamental theory. Here, we examine how one can apply constituent counting rules for the exclusive production of one or two neutral vector mesons V0 in e+e- annihilation, processes in which the V0 can couple via intermediate photons. In the case of a (narrow) real V0, the photon virtuality is fixed to a precise value s1=mV02, thus treating the V0 as a single fundamental particle. Each real V0 thus contributes to the constituent counting rules with NV0=1. In effect, the leading operator underlying the V0 has twist 1. Thus, in the specific physical case of single or double on-shell V0 production via intermediate photons, the predicted scaling from counting rules coincides with vector-meson dominance (VMD), an effective theory that treats V0 as an elementary field. However, the VMD prediction fails in the general case where the V0 is not coupled through an elementary photon field, and then the leading-twist interpolating operator has twist NV 0=2 . Analogous effects appear in p p scattering processes.

  10. Estimating Concentrations of Road-Salt Constituents in Highway-Runoff from Measurements of Specific Conductance

    Science.gov (United States)

    Granato, Gregory E.; Smith, Kirk P.

    1999-01-01

    Discrete or composite samples of highway runoff may not adequately represent in-storm water-quality fluctuations because continuous records of water stage, specific conductance, pH, and temperature of the runoff indicate that these properties fluctuate substantially during a storm. Continuous records of water-quality properties can be used to maximize the information obtained about the stormwater runoff system being studied and can provide the context needed to interpret analyses of water samples. Concentrations of the road-salt constituents calcium, sodium, and chloride in highway runoff were estimated from theoretical and empirical relations between specific conductance and the concentrations of these ions. These relations were examined using the analysis of 233 highwayrunoff samples collected from August 1988 through March 1995 at four highway-drainage monitoring stations along State Route 25 in southeastern Massachusetts. Theoretically, the specific conductance of a water sample is the sum of the individual conductances attributed to each ionic species in solution-the product of the concentrations of each ion in milliequivalents per liter (meq/L) multiplied by the equivalent ionic conductance at infinite dilution-thereby establishing the principle of superposition. Superposition provides an estimate of actual specific conductance that is within measurement error throughout the conductance range of many natural waters, with errors of less than ?5 percent below 1,000 microsiemens per centimeter (?S/cm) and ?10 percent between 1,000 and 4,000 ?S/cm if all major ionic constituents are accounted for. A semi-empirical method (adjusted superposition) was used to adjust for concentration effects-superposition-method prediction errors at high and low concentrations-and to relate measured specific conductance to that calculated using superposition. The adjusted superposition method, which was developed to interpret the State Route 25 highway-runoff records, accounts for

  11. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1992-12-01

    The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei and nucleons. This research program consists of a careful theoretical study of few-body systems and methods for modeling these systems. During the past year several aspects of this program were completed. Brief summaries are given of work on the following topics: The relativistic three quark problem; the relativistic Balian-Brezin method; spin in light front quantum mechanical models; proton-deutron scattering and reactions; point form relativistic quantum mechanics of constituents; solutions of quantum mechanical anharmonic oscillators; shift operators and the U(N) multiplicity problem

  12. Methodology for the Absolute Configuration Determination of Epoxythymols Using the Constituents of Ageratina glabrata.

    Science.gov (United States)

    Arreaga-González, Héctor M; Pardo-Novoa, Julio C; Del Río, Rosa E; Rodríguez-García, Gabriela; Torres-Valencia, J Martín; Manríquez-Torres, J Jesús; Cerda-García-Rojas, Carlos M; Joseph-Nathan, Pedro; Gómez-Hurtado, Mario A

    2018-01-26

    A methodology to determine the enantiomeric excess and the absolute configuration (AC) of natural epoxythymols was developed and tested using five constituents of Ageratina glabrata. The methodology is based on enantiomeric purity determination employing 1,1'-bi-2-naphthol (BINOL) as a chiral solvating agent combined with vibrational circular dichroism (VCD) measurements and calculations. The conformational searching included an extensive Monte Carlo protocol that considered the rotational barriers to cover the whole conformational spaces. (+)-(8S)-10-Benzoyloxy-6-hydroxy-8,9-epoxythymol isobutyrate (1), (+)-(8S)-10-acetoxy-6-methoxy-8,9-epoxythymol isobutyrate (4), and (+)-(8S)-10-benzoyloxy-6-methoxy-8,9-epoxythymol isobutyrate (5) were isolated as enantiomerically pure constituents, while 10-isobutyryloxy-8,9-epoxythymol isobutyrate (2) was obtained as a 75:25 (8S)/(8R) scalemic mixture. In the case of 10-benzoyloxy-8,9-epoxythymol isobutyrate (3), the BINOL methodology revealed a 56:44 scalemic mixture and the VCD measurement was beyond the limit of sensitivity since the enantiomeric excess is only 12%. The racemization process of epoxythymol derivatives was studied using compound 1 and allowed the clarification of some stereochemical aspects of epoxythymol derivatives since their ACs have been scarcely analyzed and a particular behavior in their specific rotations was detected. In more than 30 oxygenated thymol derivatives, including some epoxythymols, the reported specific rotation values fluctuate from -1.6 to +1.4 passing through zero, suggesting the presence of scalemic and close to racemic mixtures, since enantiomerically pure natural constituents showed positive or negative specific rotations greater than 10 units.

  13. Determination of major aromatic constituents in vanilla using an on-line supercritical fluid extraction coupled with supercritical fluid chromatography.

    Science.gov (United States)

    Liang, Yanshan; Liu, Jiaqi; Zhong, Qisheng; Shen, Lingling; Yao, Jinting; Huang, Taohong; Zhou, Ting

    2018-04-01

    An on-line supercritical fluid extraction coupled with supercritical fluid chromatography method was developed for the determination of four major aromatic constituents in vanilla. The parameters of supercritical fluid extraction were systematically investigated using single factor optimization experiments and response surface methodology by a Box-Behnken design. The modifier ratio, split ratio, and the extraction temperature and pressure were the major parameters which have significant effects on the extraction. While the static extraction time, dynamic extraction time, and recycle time had little influence on the compounds with low polarity. Under the optimized conditions, the relative extraction efficiencies of all the constituents reached 89.0-95.1%. The limits of quantification were in the range of 1.123-4.747 μg. The limits of detection were in the range of 0.3368-1.424 μg. The recoveries of the four analytes were in the range of 76.1-88.9%. The relative standard deviations of intra- and interday precision ranged from 4.2 to 7.6%. Compared with other off-line methods, the present method obtained higher extraction yields for all four aromatic constituents. Finally, this method has been applied to the analysis of vanilla from different sources. On the basis of the results, the on-line supercritical fluid extraction-supercritical fluid chromatography method shows great promise in the analysis of aromatic constituents in natural products. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Validity of the formalism of calculation in surface TG-43 brachytherapy high dose rate; Validez del formalismo de calculo del TG-43 en braquiterapia superficial con alta tase de dosis

    Energy Technology Data Exchange (ETDEWEB)

    Granero, D.; Perez-Calatayud, J.; Vijande, J.; Ballester, F.; Rivard, M. J.

    2013-07-01

    The purpose of this work is to evaluate the clinical implications and limitations in implant surface with a source of HDR very close or in contact with the surface of the skin, also studied the effect of bolus on the implant. The two available radionuclides have been studied commercially in HDR, Ir-192 and Co-60 units. (Author)

  15. Modeling of Transmittance Degradation Caused by Optical Surface Contamination by Atomic Oxygen Reaction with Adsorbed Silicones

    Science.gov (United States)

    Snyder, Aaron; Banks, Bruce; Miller, Sharon; Stueber, Thomas; Sechkar, Edward

    2001-01-01

    A numerical procedure is presented to calculate transmittance degradation caused by contaminant films on spacecraft surfaces produced through the interaction of orbital atomic oxygen (AO) with volatile silicones and hydrocarbons from spacecraft components. In the model, contaminant accretion is dependent on the adsorption of species, depletion reactions due to gas-surface collisions, desorption, and surface reactions between AO and silicone producing SiO(x), (where x is near 2). A detailed description of the procedure used to calculate the constituents of the contaminant layer is presented, including the equations that govern the evolution of fractional coverage by specie type. As an illustrative example of film growth, calculation results using a prototype code that calculates the evolution of surface coverage by specie type is presented and discussed. An example of the transmittance degradation caused by surface interaction of AO with deposited contaminant is presented for the case of exponentially decaying contaminant flux. These examples are performed using hypothetical values for the process parameters.

  16. Application of RAD-BCG calculator to Hanford's 300 area shoreline characterization dataset

    Energy Technology Data Exchange (ETDEWEB)

    Antonio, Ernest J.; Poston, Ted M.; Tiller, Brett L.; Patton, Gene W.

    2003-07-01

    Abstract. In 2001, a multi-agency study was conducted to characterize potential environmental effects from radiological and chemical contaminants on the near-shore environment of the Columbia River at the 300 Area of the U.S. Department of Energy’s Hanford Site. Historically, the 300 Area was the location of nuclear fuel fabrication and was the main location for research and development activities from the 1940s until the late 1980s. During past waste handling practices uranium, copper, and other heavy metals were routed to liquid waste streams and ponds near the Columbia River shoreline. The Washington State Department of Health and the Pacific Northwest National Laboratory’s Surface Environmental Surveillance Project sampled various environmental components including river water, riverbank spring water, sediment, fishes, crustaceans, bivalve mollusks, aquatic insects, riparian vegetation, small mammals, and terrestrial invertebrates for analyses of radiological and chemical constituents. The radiological analysis results for water and sediment were used as initial input into the RAD-BCG Calculator. The RAD-BCG Calculator, a computer program that uses an Excel® spreadsheet and Visual Basic® software, showed that maximum radionuclide concentrations measured in water and sediment were lower than the initial screening criteria for concentrations to produce dose rates at existing or proposed limits. Radionuclide concentrations measured in biota samples were used to calculate site-specific bioaccumulation coefficients (Biv) to test the utility of the RAD-BCG-Calculator’s site-specific screening phase. To further evaluate site-specific effects, the default Relative Biological Effect (RBE) for internal alpha particle emissions was reduced by half and the program’s kinetic/allometric calculation approach was initiated. The subsequent calculations showed the initial RAD-BCG Calculator results to be conservative, which is appropriate for screening purposes.

  17. [Effect investigation of coumarin constituents in Angelica dahurica on pharmacokinetics of docetaxel by LC-MS].

    Science.gov (United States)

    Guan, Yong-Mei; Zhu, Wei-Feng; Guan, Xue-Jing; Liao, Zheng-Gen; Zhao, Guo-Wei; Dong, Wei; Liang, Xin-Li

    2017-12-01

    The study was aimed to establish a liquid chromatography-tandem mass spectrometric method for the determination of the docetaxel concentration in rat plasma, and study the effect of coumarin constituents (imperatorin, isoimperatorin and oxypeucedanin) in Angelica dahurica on pharmacokinetics of docetaxel.Plasma was precipitated with acetonitrile and determined by LC-MS method with Paclitaxel as an internal standard. The specificity, linearity, range, accuracy, precision and stability of the method were suitable for the determination of docetaxel in plasma.Six sprague-dawley rats in each group received intragastric administration of docetaxel (50 mg•kg⁻¹), oxypeucedanin (8 mg•kg⁻¹) combined with docetaxel (50 mg•kg⁻¹), imperatorin (15 mg•kg⁻¹) combined with docetaxel (50 mg•kg⁻¹), and isoimperatorin(15 mg•kg⁻¹) combined with docetaxel (50 mg•kg⁻¹).Their drug plasma concentration was determined by LC-MS with Paclitaxel as an internal standard to draw plasma concentration-time curve, and the phamacokinetic parameters were calculated by DAS 2.0. The results showed that the phamacokinetic parameters of docetaxel all had notable changes when combined with imperatorin, isoimperatorin, and oxypeucedanin, respectively. The phamacokinetic parameters AUC and Cmax were significantly increased, indicating that coumarin constituents in Angelica dahurica could promote the oral bioavailability of docetaxel, and their effects were in the following order: oxypeucedanin> isoimperatorin> imperatorin. Copyright© by the Chinese Pharmaceutical Association.

  18. Yucca schidigera bark: phenolic constituents and antioxidant activity.

    Science.gov (United States)

    Piacente, Sonia; Montoro, Paola; Oleszek, Wieslaw; Pizza, Cosimo

    2004-05-01

    Two new phenolic constituents with unusual spirostructures, named yuccaols D (1) and E (2), were isolated from the MeOH extract of Yucca schidigera bark. Their structures were established by spectroscopic (ESIMS and NMR) analysis. The new yuccaols D and E, along with resveratrol (3), trans-3,3',5,5'-tetrahydroxy-4'-methoxystilbene (4), yuccaols A-C (5-7), yuccaone A (8), larixinol (9), the MeOH extract of Yucca schidigera bark, and the phenolic portion of this extract, were assayed for antioxidant activity by measuring the free radical scavenging effects using two different assays, namely, the Trolox Equivalent Antioxidant Capacity (TEAC) assay and the coupled oxidation of beta-carotene and linoleic acid (autoxidation assay). The significant activities exhibited by the phenolic fraction and its constituents in both tests show the potential use of Y. schidigera as a source of antioxidant principles.

  19. From fundamental fields to constituent quarks and nucleon form factors?

    International Nuclear Information System (INIS)

    Coester, F.

    1991-01-01

    Constituent-quark models formulated in the frame work of nonrelativistic quantum mechanics have been successful in accounting for the mass spectra of mesons and baryons. Applications to elastic electron scattering require relativistic dynamics. Relativistic quantum mechanics of constituent quarks can be formulated by constructing a suitable unitary representation of the Poincare group on the three-quark Hilbert space. The mass and spin operators of this representation specify the relativistic model dynamics. The dynamics of fundamental quark fields, on the other hand, is specified by a Euclidean functional integral. In this paper, the author shows how the dynamics of the fundamental fields can be related in principle to the Hamiltonian dynamics of quark particles through the properties of the Wightman functions

  20. Antibacterial activity of chemical constituents isolated from Asparagus racemosus

    Directory of Open Access Journals (Sweden)

    Muhammad Abdullah Shah

    2014-03-01

    Full Text Available Asparagus racemosus is a medical extensively used in traditional medicine for various disorders including its use in infectious. So far work has been done to identify its active constituents responsible for antiseptic folk use of this plant. In the current investigation, we have made an effort to identify its chemical constituents that might be partly responsible for antimicrobial properties. Extraction and isolation of plant extract lead to isolation of two nor-lignans and two steroidal triterpenes (compound 1 to 4. All compound showed considerable antibacterial activities against E. coli and S. aureus while no significant activity was observed against S. typhi. This study highlighted the potential of A. racemosus to be further explored as a source of bioactive natural products.

  1. [Chemical constituents from the fruits of Kadsura marmorata].

    Science.gov (United States)

    Wang, Hong-Jun; Wu, Xin-Liang; Zhou, Tie-Zhong; Deng, Xu-Ming; Wang, Da-Cheng

    2012-03-01

    To study the chemical constituents from the fruits of Kadsura marmorata. The chemical constituents were isolated and purified by chromatography on silica gel, Sephadex LH-20 column and HPLC. 9 compounds were isolated and identified as 4,5-dihydroxy-3-methoxybiphenyl (I), eriobofuran (II), 3beta, 16beta-dihydroxy urs-2-ene (III), 2alpha, 3beta, 6beta, 23-tetrahydroxy urs-12,18-dien-28-oic acid (IV), 2alpha,3beta,23-trihydroxy urs-12-en-28-oic acid (V), rutin (VI), 2-ethylhexanoic acid (VII), 2-monolaurin (VIII), glyceryl monoricinoleate (IX) on the basis of NMR and EI-MS spectroscopic analysis. All these compounds are isolated from this genus for the first time.

  2. Chemical constituents and medical benefits of Plantago major.

    Science.gov (United States)

    Adom, Muhammad Bahrain; Taher, Muhammad; Mutalabisin, Muhammad Fathiy; Amri, Mohamad Shahreen; Abdul Kudos, Muhammad Badri; Wan Sulaiman, Mohd Wan Azizi; Sengupta, Pinaki; Susanti, Deny

    2017-12-01

    The medicinal benefits of Plantago major have been acknowledged around the world for hundreds of years. This plant contains a number of effective chemical constituents including flavonoids, alkaloids, terpenoids, phenolic acid derivatives, iridoid glycosides, fatty acids, polysaccharides and vitamins which contribute to its exerting specific therapeutic effects. Correspondingly, studies have found that Plantago major is effective as a wound healer, as well as an antiulcerative, antidiabetic, antidiarrhoeal, anti-inflammatory, antinociceptive, antibacterial, and antiviral agent. It also combats fatigue and cancer, is an antioxidant and a free radical scavenger. This paper provides a review of the medicinal benefits and chemical constituents of Plantago major published in journals from year 1937 to 2015 which are available from PubMed, ScienceDirect and Google Scholar. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  3. [Chemical Constituents with Anti-hypoxia Activity from Saussurea involucrata].

    Science.gov (United States)

    Jing, Lin-lin; He, Lei; Fan, Peng-cheng; Jia, Zheng-ping; Ma, Hui-ping

    2015-01-01

    To investigate the chemical constituents with anti-hypoxia activity from Saussurea involucrata. The chemical constituents, isolated and purified by column chromatography from Saussurea involucrata, were identified by several spectroscopic methods. The anti-hypoxic activities of these compounds were examined using the normobaric hypoxic model of mice. Twelve compounds were isolated from petroleum ether extract of Saussurea involucrata and identified as n-octacosane (1), 1-undecanol (2), heptadecan-l-ol(3), heptacosan-1-ol(4), myristicin (5), apiol(6), β-sitosterol(7), lupeol(8), moslosooflavone (9), mosloflavone (10), negletein(11), and 5, 6-dihydroxy-7, 8-dimethoxyflavone(12). All compounds except 7 and 8 are isolated from this plant for the first time. Compound 1, 5 and 8 - 12 can significantly prolong the survival time of hypoxic mice.

  4. Toxicology effects of saffron and its constituents: a review.

    Science.gov (United States)

    Bostan, Hasan Badie; Mehri, Soghra; Hosseinzadeh, Hossein

    2017-02-01

    Saffron (Crocus sativus L.) has been considered as a medicinal plant since ancient times and also widely used as food additive for its color, taste and odor. The pharmacological properties of saffron and its main constituents, crocin and safranal have been evaluated using different in vivo and in vitro models. Additionally, other lines of studies have found toxicological effects of saffron. However, a comprehensive review that covers all aspects of its toxicity has not been published yet. The current study provides classified information about the toxic effects of saffron and its constituents in various exposure conditions including acute, sub-acute, sub-chronic and chronic studies. Therapeutic doses of saffron exhibits no significant toxicity in both clinical and experimental investigations.

  5. Toxicology effects of saffron and its constituents: a review

    Directory of Open Access Journals (Sweden)

    Hasan Badie Bostan

    2017-02-01

    Full Text Available Saffron (Crocus sativus L. has been considered as a medicinal plant since ancient times and also widely used as food additive for its color, taste and odor. The pharmacological properties of saffron and its main constituents, crocin and safranal have been evaluated using different in vivo and in vitro models. Additionally, other lines of studies have found toxicological effects of saffron.  However, a comprehensive review that covers all aspects of its toxicity has not been published yet. The current study provides classified information about the toxic effects of saffron and its constituents in various exposure conditions including acute, sub-acute, sub-chronic and chronic studies. Therapeutic doses of saffron exhibits no significant toxicity in both clinical and experimental investigations.

  6. Inevitable surface dependence of some operator products and integrability

    International Nuclear Information System (INIS)

    Shigemoto, Kazuyasu; Tanaka, Azuma; Taguchi, Yukio; Yamamoto, Kunio.

    1976-01-01

    In general even in local theory the operator products at the same space-time point must be considered as a limit of non-local products. It is natural to confine non-locality on a space-like surface. In this case some operator products with three or more constituents possess an inevitable and purely quantum-mechanical surface dependence. Taking the pion-nucleon system as an example, we explicitly calculate in the order of g 2 this kind of the surface dependence of the interaction Hamiltonian. In order to obtain a consistent theory, this surface is required to be identified with the space-like surface in the Tomonaga-Schwinger equation. Then the interaction Hamiltonian needs an additional, non-canonical and surface-dependent term, which can be derived uniquely from the canonical Hamiltonian. The integrability of the Tomonaga-Schwinger equation is proved by taking account of this surface dependence together with the gradient term in the equal-time commutator. (auth.)

  7. Core calculations of JMTR

    Energy Technology Data Exchange (ETDEWEB)

    Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment

    1998-03-01

    In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)

  8. [Study on the chemical constituents from Sarcopyramis nepalensis].

    Science.gov (United States)

    Lan, Hong-Qiao

    2010-04-01

    To study the chemical constituents from Sarcopyramis nepalensis. Compounds were isolated by D101 macroporous adsorption resin column and purified by repeatedly chromatographic techniques on Sephadex LH-20, silica gel and ODS columnl chromatograph. Their structures were elucidated by chemical and spectral methods. Six compounds were isolated from Sarcopyramis nepalensis, and identified as kaempferol (1), myricetic (2), dihydroquercetin (3), egllagic acid (4), isoferulic acid (5) and caffeic acid (6). All compounds are isolated from the genus for the first time.

  9. Coriander (Coriandrum sativum L.) and its bioactive constituents.

    Science.gov (United States)

    Laribi, Bochra; Kouki, Karima; M'Hamdi, Mahmoud; Bettaieb, Taoufik

    2015-06-01

    Coriander (Coriandrum sativum L.), a member of the Apiaceae family, is among most widely used medicinal plant, possessing nutritional as well as medicinal properties. Thus, the aim of this updated review is to highlight the importance of coriander as a potential source of bioactive constituents and to summarize their biological activities as well as their different applications from data obtained in recent literature, with critical analysis on the gaps and potential for future investigations. A literature review was carried out by searching on the electronic databases including PubMed, Scopus, ScienceDirect, and Google Scholar for studies focusing on the biological and pharmacological activities of coriander seed and herb bioactive constituents. All recent English-language articles published between 2000 and 2014 were searched using the terms 'C. sativum', 'medicinal plant', 'bioactive constituents', and 'biological activities'. Subsequently, coriander seed and herb essential oils have been actively investigated for their chemical composition and biological activities including antimicrobial, antioxidant, hypoglycemic, hypolipidemic, anxiolytic, analgesic, anti-inflammatory, anti-convulsant and anti-cancer activities, among others. Although coriander has been reported to possess a wide range of traditional medicinal uses, no report is available in its effectiveness use in reactive airway diseases such as asthma and bronchiolitis. In brief, the information presented herein will be helpful to create more interest towards this medicinal species by defining novel pharmacological and clinical applications and hence, may be useful in developing new drug formulations in the future or by employing coriander bioactive constituents in combination with conventional drugs to enhance the treatment of diseases such as Alzheimer and cancer. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. [Studies on chemical constituents of Fragaria ananassa Duch].

    Science.gov (United States)

    Ruan, J I; Chen, J B; Zhao, X Y; Sun, N J; Cassady, J M; Stoner, G D

    2001-09-01

    To study the chemical constituents from the fruit of Fragaria ananassa. Using chromatographic methods to isolate compounds and chemical and spectral methods to elucidate their structures. Three compounds, 9, 19-cyclolanost-24-en-3-ol(1), 14-methyl-stigmasta-7, 24(28)-dien-3-ol(2) and beta-sitosterol(3) were isolated from the freeze-dried powder. All of the compounds were obtained from this plant for the first time.

  11. Milk minor constituents, enzymes, hormones, growth factors, and organic acids

    OpenAIRE

    Rodrigues, L. R.

    2013-01-01

    Milk and derived products contain essential nutrients, such as proteins, lactose, minerals, vitamins, and enzymes. Additionally, despite of their low concentrations in milk, many other minor constituents present important physiological and/or technological roles (e.g. hormones, growth factors). Dairy industries face many challenges regarding milk processing. Also, the full knowledge on these constituents’ physiological roles and effects on health is still lacking. Technological...

  12. [Studies on chemical constituents from Buddleja lindleyana Fert].

    Science.gov (United States)

    Lu, J H; Zhao, Y Y; Qiao, L; Fang, Y O; Huang, Q A

    2001-01-01

    To study the chemical constituents of Buddleja lindleyana. Separation by chromatographic methods and identification by spectral analysis. Seven compounds vanillic acid, daidzein octacosanoic acid, beta-sitosterol-3-O-beta-D-glucopyranoside, stigmasterol-3-O-beta-D-glucopyranoside, alpha-spinasterol-3-O-beta-D-glucopyranoside, betulin acid were isolated. All the compounds were obtained from this plant for the first time.

  13. Toxicology effects of saffron and its constituents: a review

    OpenAIRE

    Bostan, Hasan Badie; Mehri, Soghra; Hosseinzadeh, Hossein

    2017-01-01

    Saffron (Crocus sativus L.) has been considered as a medicinal plant since ancient times and also widely used as food additive for its color, taste and odor. The pharmacological properties of saffron and its main constituents, crocin and safranal have been evaluated using different in vivo and in vitro models. Additionally, other lines of studies have found toxicological effects of saffron.  However, a comprehensive review that covers all aspects of its toxicity has not been published yet. Th...

  14. Classification of Westminster Parliamentary constituencies using e-petition data

    Directory of Open Access Journals (Sweden)

    Stephen Clark

    2017-08-01

    Full Text Available Abstract In a representative democracy it is important that politicians have knowledge of the desires, aspirations and concerns of their constituents. Opportunities to gauge these opinions are however limited and, in the era of novel data, thoughts turn to what alternative, secondary, data sources may be available to keep politicians informed about local concerns. One such source of data are signatories to electronic petitions (e-petitions. Such e-petitions have risen greatly in popularity over the past decade and allow members of the public to initiate and sign an e-petition online, with popular e-petitions resulting in media attention, a response from the government or ultimately a debate in parliament. These data are thus novel in their availability and have not yet been widely used for research purposes. In this article we will use the e-petition data to show how semantic classes of Westminster Parliamentary constituencies, fitted as Gaussian finite mixture models via EM algorithm, can be used to typify constituencies. We identify four classes: Domestic Liberals; International Liberals; Nostalgic Brits and Rural Concerns, and illustrate how they map onto electoral results. The findings and the utility of this approach to incorporate new e-petitions and adapt to changes in electoral geography are discussed.

  15. Preventive and Prophylactic Mechanisms of Action of Pomegranate Bioactive Constituents

    Science.gov (United States)

    Viladomiu, Monica; Hontecillas, Raquel; Lu, Pinyi; Bassaganya-Riera, Josep

    2013-01-01

    Pomegranate fruit presents strong anti-inflammatory, antioxidant, antiobesity, and antitumoral properties, thus leading to an increased popularity as a functional food and nutraceutical source since ancient times. It can be divided into three parts: seeds, peel, and juice, all of which seem to have medicinal benefits. Several studies investigate its bioactive components as a means to associate them with a specific beneficial effect and develop future products and therapeutic applications. Many beneficial effects are related to the presence of ellagic acid, ellagitannins (including punicalagins), punicic acid and other fatty acids, flavonoids, anthocyanidins, anthocyanins, estrogenic flavonols, and flavones, which seem to be its most therapeutically beneficial components. However, the synergistic action of the pomegranate constituents appears to be superior when compared to individual constituents. Promising results have been obtained for the treatment of certain diseases including obesity, insulin resistance, intestinal inflammation, and cancer. Although moderate consumption of pomegranate does not result in adverse effects, future studies are needed to assess safety and potential interactions with drugs that may alter the bioavailability of bioactive constituents of pomegranate as well as drugs. The aim of this review is to summarize the health effects and mechanisms of action of pomegranate extracts in chronic inflammatory diseases. PMID:23737845

  16. The use of stable isotopes to trace oil sands constituents

    International Nuclear Information System (INIS)

    Farwell, A.J.; Nero, V.; Dixon, D.G.

    2002-01-01

    A study was conducted to determine the biological effects of oil sands mining operations on aquatic ecosystems. The study focused on the Athabasca oil sand deposit, the largest of 4 deposits in northern Alberta. In particular, the study examined the cycling of oil sand constituents in Benthic invertebrates collected from test pits at Syncrude Canada Ltd.. The invertebrates were similar in size, but different in the quantity of process-affected water or mature fine tailings containing residual bitumen. Dragonflies and damselflies in particular, showed trends of depletion for the carbon 13 isotope and enrichment in nitrogen 15 isotope in pits where levels of process affected water was high. The depletion of carbon 13 isotope suggests that oil sand constituents assimilate into the benthic food chain. The greatest carbon 13 depletion, which was approximately 27 per cent, was found to be in test pits with high turbidity. This implies that oil sands constituents degrade microbially instead of by photosynthetic production. All benthic invertebrate group demonstrated an incremental enrichment in nitrogen 15 isotope from the control pit to the pit with greatest levels of mature fine tailings

  17. Multi-satellite ocean tide modelling - the K-1 constituent

    DEFF Research Database (Denmark)

    Andersen, Ole Baltazar; Knudsen, Per

    1997-01-01

    All major ocean tide constituents are aliased into signals with periods less than 90 days from TOPEX/POSEIDON altimetry, except the K-1 constituent. The aliased K-1 has a period of 173 days. Consequently, it might be confounded with height variations caused by the semiannual cycle having a period......, where the presence of crossing tracks cannot separate K-1 from the semiannual signal from TOPEX/POSEIDON, the importance of including ERS-1 and GEOSAT observations was demonstrated. A comparison with 29 pelagic and coastal tide gauges in the Southern Ocean south of 50 degrees S gave 5.59 (M-2), 2.27 (S......-2) and 5.04 (K-1) cm RMS agreement for FES95.1 ocean tide model. The same comparison for the best empirical estimated constituents based on TOPEX/POSEIDON + ERS-1 + GEOSAT gave 4.32, 2.21, and 4.29 cm for M-2, S-2 and K-1, respectively....

  18. Total energy calculations and bonding at interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Louie, S.G.

    1984-08-01

    Some of the concepts and theoretical techniques employed in recent ab initio studies of the electronic and structural properties of surfaces and interfaces are discussed. Results of total energy calculations for the 2 x 1 reconstructed diamond (111) surface and for stacking faults in Si are reviewed. 30 refs., 8 figs.

  19. Electrical installation calculations basic

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo

  20. Electrical installation calculations advanced

    CERN Document Server

    Kitcher, Christopher

    2013-01-01

    All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio

  1. Evapotranspiration Calculator Desktop Tool

    Science.gov (United States)

    The Evapotranspiration Calculator estimates evapotranspiration time series data for hydrological and water quality models for the Hydrologic Simulation Program - Fortran (HSPF) and the Stormwater Management Model (SWMM).

  2. Waste Package Lifting Calculation

    International Nuclear Information System (INIS)

    H. Marr

    2000-01-01

    The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation

  3. Radar Signature Calculation Facility

    Data.gov (United States)

    Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...

  4. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  5. 76 FR 50226 - Harmful and Potentially Harmful Constituents in Tobacco Products and Tobacco Smoke; Request for...

    Science.gov (United States)

    2011-08-12

    ... constituents, to health in each tobacco product by brand and by quantity in each brand and subbrand.'' Section... thinking on the meaning of the term ``harmful and potentially harmful constituent'' in the context of...

  6. [Understanding dosage calculations].

    Science.gov (United States)

    Benlahouès, Daniel

    2016-01-01

    The calculation of dosages in paediatrics is the concern of the whole medical and paramedical team. This activity must generate a minimum of risks in order to prevent care-related adverse events. In this context, the calculation of dosages is a practice which must be understood by everyone. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  7. PWR core design calculations

    International Nuclear Information System (INIS)

    Trkov, A.; Ravnik, M.; Zeleznik, N.

    1992-01-01

    Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl

  8. Calculativeness and trust

    DEFF Research Database (Denmark)

    Frederiksen, Morten

    2014-01-01

    Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... into consideration that people often engage in interaction on the basis of familiarity rather than calculation. Finally, the institutionally multi-layered character of social interaction means that trust and calculativeness cannot a priori be separated into non-market and market relations. Rather, it is reasonable...

  9. Spectroscopic characterization of cell membranes and their constituents of the plant-associated soil bacterium Azospirillum brasilense

    Science.gov (United States)

    Kamnev, A. A.; Antonyuk, L. P.; Matora, L. Yu.; Serebrennikova, O. B.; Sumaroka, M. V.; Colina, M.; Renou-Gonnord, M.-F.; Ignatov, V. V.

    1999-05-01

    Structural and compositional features of bacterial membranes and some of their isolated constituents (cell surface lipopolysaccharide, phospholipids) of the plant-growth-promoting diazotrophic rhizobacterium Azospirillum brasilense (wild-type strain Sp245) were characterized using Fourier transform infrared (FTIR) spectroscopy and some other techniques. FTIR spectra of the cell membranes were shown to comprise the main vibration modes of the relevant lipopolysaccharide and protein components which are believed to be involved in associative plant-bacterium interactions, as well as of phospholipid constituents. The role and functions of metal cations in the structural organization and physicochemical properties of bacterial cell membranes are also discussed considering their accumulation in the membranes from the culture medium.

  10. Priority pollutants and associated constituents in untreated and treated discharges from coal mining or processing facilities in Pennsylvania, USA

    Science.gov (United States)

    Cravotta, III, Charles A.; Brady, Keith B.C.

    2015-01-01

    Clean sampling and analysis procedures were used to quantify more than 70 inorganic constituents, including 35 potentially toxic or hazardous constituents, organic carbon, and other characteristics of untreated (influent) and treated (effluent) coal-mine discharges (CMD) at 38 permitted coal-mining or coal-processing facilities in the bituminous coalfield and 4 facilities in the anthracite coalfield of Pennsylvania. Of the 42 facilities sampled during 2011, 26 were surface mines, 11 were underground mines, and 5 were coal refuse disposal operations. Treatment of CMD with caustic soda (NaOH), lime (CaO or Ca(OH)2), flocculent, or limestone was ongoing at 21%, 40%, 6%, and 4% of the facilities, respectively; no chemicals were added at the remaining facilities. All facilities with CMD treatment incorporated structures for active or passive aeration and settling of metal-rich precipitate.

  11. 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)

  12. 40 CFR Table 1 to Subpart A of... - Maximum Concentration of Constituents for Groundwater Protection

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Maximum Concentration of Constituents... Concentration of Constituents for Groundwater Protection Constituent concentration 1 Maximum Arsenic 0.05 Barium... satisfied by a concentration of 0.044 milligrams per liter (0.044 mg/l). For conditions of other than...

  13. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  14. Comparative Antitussive Effects of Medicinal Plants and Their Constituents.

    Science.gov (United States)

    Saadat, Saeideh; Shakeri, Farzaneh; Boskabady, Mohammad Hossein

    2018-01-15

    Context • The cough is a protective reflex, with 2 types, one being more sensitive to mechanical stimulation and the other to chemical stimulation, such as sulfur dioxide, ammonia, citric acid, and capsaicin. Some evidence is available that suppressant therapy is most effective when used for the short-term reduction of coughing. Today, use of herbal drugs is increasing all over the world for various ailments, including to provide antitussive activity. Objective • The study intended to review the antitussive effects of various extracts, some fractions, and some constituents of the studied medicinal plants. Design • Various databases, including the Medline, Science Direct, Scopus, and Google Scholar, were searched for studies published between 1978 and 2015, using the keywords antitussive and cough and the names of various medicinal plants and their constituents. Setting • The study took place in the districts related to Mashhad University of Medical Sciences (Mashhad, Iran). Outcome Measures • The antitussive effects of medicinal plants and their constituents were normalized to 50 mg/kg and 1 mg/mL against various cough stimulants and compared. Results • The most potent antitussive effect was observed for Nigella sativa and Linum usitatissimum on coughs induced by sulfur dioxide. Artemisia absinthium showed a higher antitussive effect on cough induced by ammonia compared with the other studied medicinal plants. The antitussive effects of Cuminum cyminum and Glycyrrhiza glabra were more potent on cough induced by citric acid than other medicinal plants. Conclusions • These results suggest the therapeutic potential of the studied medicinal plants as antitussive therapies. However, only a few clinical studies have examined the antitussive effects of medicinal plants, and more clinical studies are needed. The underlying mechanisms of the antitussive effects of medicinal plants should be also examined in further studies.

  15. Leaching of DOC, DN, and inorganic constituents from scrap tires.

    Science.gov (United States)

    Selbes, Meric; Yilmaz, Ozge; Khan, Abdul A; Karanfil, Tanju

    2015-11-01

    One concern for recycle and reuse of scrap tires is the leaching of tire constituents (organic and inorganic) with time, and their subsequent potential harmful impacts in environment. The main objective of this study was to examine the leaching of dissolved organic carbon (DOC), dissolved nitrogen (DN), and selected inorganic constituents from scrap tires. Different sizes of tire chips and crumb rubber were exposed to leaching solutions with pH's ranging from 3.0 to 10.0 for 28days. The leaching of DOC and DN were found to be higher for smaller size tire chips; however, the leaching of inorganic constituents was independent of the size. In general, basic pH conditions increased the leaching of DOC and DN, whereas acidic pH conditions led to elevated concentrations of metals. Leaching was minimal around the neutral pH values for all the monitored parameters. Analysis of the leaching rates showed that components associated with the rubbery portion of the tires (DOC, DN, zinc, calcium, magnesium, etc.) exhibited an initial rapid followed by a slow release. On the other hand, a constant rate of leaching was observed for iron and manganese, which are attributed to the metal wires present inside the tires. Although the total amounts that leached varied, the observed leaching rates were similar for all tire chip sizes and leaching solutions. Operation under neutral pH conditions, use of larger size tire chips, prewashing of tires, and removal of metal wires prior to application will reduce the impact of tire recycle and reuse. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  17. Macro- and microhardness of IN-713C nickel superalloy constituents

    OpenAIRE

    F. Binczyk; J. Śleziona

    2009-01-01

    The results of investigations of the effect of modification and cooling rate on the macrohardness of castings and microhardness of phase constituents in IN-713C nickel superalloy were described. As an inoculant, cobalt aluminate CoAl2O4 in composition with aluminium powder and colloidal silica was used. Changes in the cooling rate were obtained using a cast stepped test piece with steps of 6, 11 and 17 mm thickness. Macrohardness of the cast test piece steps was measured by Brinell technique,...

  18. Body constituents in hypertensive patients of different somatic types

    International Nuclear Information System (INIS)

    Kaplan, M.A.; Kostina, E.G.; Kruglova, Z.G.; Sokol, N.I.; Lyskova, M.N.; Suvorov, Yu.I.; Matveenko, E.G.; Tsyb, A.F.; Shkhvatsabaya, I.K.

    1988-01-01

    Body constituents (cellular and extracellular mass, fat, extracellular fluid) were examined by means of K-40 whole-body radiometry in male essential hypertension patients with normal body weight and alimentary obesity. Second-stage essential hypertension was associated with a reduction of body cell mass, its relative parameters in particular. This fall was even more pronounced in patients with alimentary obesity. Apparently, increased proportion of fat in relation to body cell mass, which is more active metabolically, alters water-salt balance and, consequently, arterial blood pressure

  19. [Studies on phenolic constituents from leaves of pineapple (Ananas comosus)].

    Science.gov (United States)

    Wang, Wei; Ding, Yi; Xing, Dong-ming; Wang, Jin-ping; Du, Li-jun

    2006-08-01

    To study the phenolic constituents of the leaves of pineapple. Chromatographic methods were used to isolate compounds from the leaves of pineapple and spectroscopic methods were used to identify the structures of the isolated compounds. 7 compounds, ananasate (1), 1-O-caffeoylglycerol (2), 1-O-p-coumaroylglycerol (3), caffeic acid (4), p-coumaric acid (5), beta-sitosterol (6) and daucosterol (7), were isolated from the leaves of pineapple. 1 was a new compound, and others were obtained from this plant for the first time.

  20. The Chemical Constituents and Pharmacological Actions of Cordyceps sinensis

    Directory of Open Access Journals (Sweden)

    Yi Liu

    2015-01-01

    Full Text Available 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.