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Sample records for semi-empirical method oniom

  1. High Througput pKa Prediction Using Semi Empirical Methods

    CERN Document Server

    Jensen, Jan H

    2015-01-01

    A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g. the charge of the molecule) depend on the pH of the surroundings via the corresponding pKa values of the molecules. As drug- and material design increasingly is being done through high throughput screens, fast - yet accurate - computational pKa prediction methods are becoming crucial to the design process. Current empirical pKa predictors are increasingly found to fail because they are being applied to parts of chemical space for which experimental parameterization data is lacking. We propose to develop a pKa predictor that, due its quantum mechanical foundation, is more generally applicable but still fast enough to be used in high throughput screening. The method has the potential to impact virtually any biotechnological design process involving organic molecules as we will demonstrate for metabolic engineering and organic bat...

  2. Aeroelastic loads prediction for an arrow wing. Task 2: Evaluation of semi-empirical methods

    Science.gov (United States)

    Wery, A. C.; Kulfan, R. M.; Manro, M. E.

    1983-01-01

    The development and evaluation of a semi empirical method to predict pressure distributions on a deformed wing by using an experimental data base in addition to a linear potential flow solution is described. The experimental data accounts for the effects of aeroelasticity by relating the pressures to a parameter which is influenced by the deflected shape. Several parameters were examined before the net leading edge suction coefficient was selected as the best.

  3. Aircraft directional stability and vertical tail design: A review of semi-empirical methods

    Science.gov (United States)

    Ciliberti, Danilo; Della Vecchia, Pierluigi; Nicolosi, Fabrizio; De Marco, Agostino

    2017-11-01

    Aircraft directional stability and control are related to vertical tail design. The safety, performance, and flight qualities of an aircraft also depend on a correct empennage sizing. Specifically, the vertical tail is responsible for the aircraft yaw stability and control. If these characteristics are not well balanced, the entire aircraft design may fail. Stability and control are often evaluated, especially in the preliminary design phase, with semi-empirical methods, which are based on the results of experimental investigations performed in the past decades, and occasionally are merged with data provided by theoretical assumptions. This paper reviews the standard semi-empirical methods usually applied in the estimation of airplane directional stability derivatives in preliminary design, highlighting the advantages and drawbacks of these approaches that were developed from wind tunnel tests performed mainly on fighter airplane configurations of the first decades of the past century, and discussing their applicability on current transport aircraft configurations. Recent investigations made by the authors have shown the limit of these methods, proving the existence of aerodynamic interference effects in sideslip conditions which are not adequately considered in classical formulations. The article continues with a concise review of the numerical methods for aerodynamics and their applicability in aircraft design, highlighting how Reynolds-Averaged Navier-Stokes (RANS) solvers are well-suited to attain reliable results in attached flow conditions, with reasonable computational times. From the results of RANS simulations on a modular model of a representative regional turboprop airplane layout, the authors have developed a modern method to evaluate the vertical tail and fuselage contributions to aircraft directional stability. The investigation on the modular model has permitted an effective analysis of the aerodynamic interference effects by moving, changing, and

  4. Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

    2013-01-01

    An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

  5. QSAR Analysis of Benzothiazole Derivatives of Antimalarial Compounds Based On AM1 Semi-Empirical Method

    Directory of Open Access Journals (Sweden)

    Ruslin Hadanu

    2015-03-01

    Full Text Available Quantitative Structure and Activity Relationship (QSAR analysis of 13 benzothiazoles derivatives compound as antimalarial compounds have been performed using electronic descriptor of the atomic net charges (q, dipole moment (μ, ELUMO, EHOMO and polarizability (α. The electronic structures as descriptors were calculated through HyperChem for Windows 7.0 using AM1 semi-empirical method. The descriptors were obtained through molecules modeling to get the most stable structure after geometry optimization step. The antimalarial activity (IC50 were taken from literature. The best model of QSAR model was determined by multiple linear regression approach and giving equation of QSAR: Log IC50 = 23.527 + 4.024 (qC4 + 273.416 (qC5 + 141.663 (qC6 – 0.567 (ELUMO – 3.878 (EHOMO– 2.096 (α. The equation was significant on the 95% level with statistical parameters: n = 13, r = 0.994, r2 = 0.987, SE = 0.094, Fcalc/Ftable = 11.212, and gave the PRESS = 0.348. Its means that there were only a relatively few deviations between the experimental and theoretical data of antimalarial activity.

  6. Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

    Science.gov (United States)

    Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

    2017-10-01

    To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

  7. Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries.

    Science.gov (United States)

    Jovan Jose, K V; Raghavachari, Krishnan

    2014-10-14

    The inability to describe charge redistribution effects between different regions in a large molecule can be a source of error in an ONIOM hybrid calculation. We propose a new and an inexpensive method for describing such charge-transfer effects and for improving reaction energies obtained with the ONIOM method. Our method is based on matching the electrostatic potential (ESP) between the model system and the real system. The ESP difference arising due to charge redistribution is overcome by placing an optimum one electron potential at a defined buffer region. In our current implementation, the link atom nuclear charge is optimized iteratively to produce a model low ESP distribution equal to that in the real low calculation. These optimum charges are relatively small in magnitude and corroborate physical intuition. This new ESP-ONIOM-CT method is independent of any arbitrary definition of charges, is defined on the basis of a physical observable, and is less basis set dependent than previous approaches. The method is easily extended for studying reactions involving multiple link atoms. We present a thorough benchmark of this method on test sets consisting of one- and two-link atom reactions. Using reaction energies of four different test sets each with four different combinations of high:low levels of theory, the accuracy of ESP-ONIOM-CT improved by 40-60% over the ONIOM method.

  8. Quantitative structure-cytotoxicity relationship analysis of betulinic acid and its derivatives by semi-empirical molecular-orbital method.

    Science.gov (United States)

    Ishihara, Mariko; Sakagami, Hiroshi; Liu, Wing-Keung

    2005-01-01

    A semi-empirical molecular-orbital method (CAChe) demonstrates that the cytotoxicity of betulinic acid derivatives can be predicted by several physical parameters (such as heat of formation, hydrophobicity (log P), watersolubility, ionization potential, electron affinity, dipole moment), but not by molecular size (maximum length and width). The present study demonstrates how this method can be applied to estimate the cytotoxic activity of structurally-related compounds.

  9. Semi-empirical method for calculating the activation energies of the unimolecular thermal decomposition of vinyl ethers

    Science.gov (United States)

    Sargsyan, G. N.; Shakhrokh, B.; Harutyunyan, A. B.

    2015-02-01

    A semi-empirical method is proposed for calculating the activation energy of the unimolecular decomposition of complex compounds using the example of vinyl (ethyl, propyl, and butyl) ethers. The method is based on the concept of the formation of intramolecular hydrogen bonds and the possibility of calculating the energy of deformation of ether molecules upon activation, resulting in the potential surface of the transition state undergoing distortion and the transfer of a hydrogen atom from an alkyl group to a vinyl group. The energy of deformation is calculated using the Mathcad 2001i and MM2 computer programs.

  10. Semi-empirical method for estimating the performance of direct gain passive solar heated buildings

    Energy Technology Data Exchange (ETDEWEB)

    Wray, W.O.; Balcomb, J.D.; McFarland, R.D.

    1979-01-01

    The sunspot code for performance analysis of direct gain passive solar heated buildings is used to calculate the annual solar fraction for two representative designs in ten American cities. The two representative designs involve a single thermal storage mass configuration which is evaluated with and without night insulation. In both cases the solar aperture is double glazed. The results of the detailed thermal network calculations are then correlated using the monthly solar load ratio method which has already been successfully applied to the analysis of both active solar heated buildings and passive thermal storage wall systems. The method is based on a correlation between the monthly solar heating fraction and the monthly solar load ratio. The monthly solar load ratio is defined as the ratio of the monthly solar energy transmitted through the glazing aperture to the building's monthly thermal load. The procedure using the monthly method for any location is discussed in detail. In addition, a table of annual performance results for 84 cities is presented, enabling the designer to bypass the monthly method for these locations.

  11. A new semi-empirical kinetic method for the determination of ion exchange constants for the counterions of cationic micelles.

    Science.gov (United States)

    Khan, M Niyaz

    2010-09-15

    A new method, based upon semi-empirical kinetic approach, for the determination of ion exchange constant for ion exchange processes occurring between counterions at the cationic micellar surface is described in this review article. Basically, the method involves a reaction kinetic probe which gives observed pseudo-first-order rate constants (k(obs)) for a nucleophilic substitution reaction between the nonionic and anionic reactants (R and S) in the presence of a constant concentration of both reactants as well as cationic micelles and varying concentrations of an inert inorganic or organic salt (MX). The observed data (k(obs), versus [MX]) fit satisfactorily (in terms of residual errors) to an empirical equation which could be derived from an equation explaining the mechanism of the reaction of the kinetic probe in terms of pseudophase micellar (PM) model coupled with another empirical equation. This (another) empirical equation explains the effect of [MX] on cationic micellar binding constant (K(S)) of the anionic reactant (say S) and gives an empirical constant, K(X/S). The magnitude of K(X/S) is the measure of the ability of X(-) to expel S(-) from a cationic micellar pseudophase to the bulk aqueous phase through ion exchange X(-)/S(-). The values of K(X/S) and K(Y/S) (where Y(-) is another inert counterion) give the ion exchange constant, K(X)(Y) (=K(X)/K(Y) where K(X) and K(Y) represent cationic micellar binding constants of X(-) and Y(-), respectively). The suitability of this method is demonstrated by the use of three different reaction kinetic probes and various MX. Copyright 2010 Elsevier B.V. All rights reserved.

  12. ARTICLE Predicting Rate Constants for Nucleophilic Reactions of Amines with Diarylcarbenium Ions Using an ONIOM Method

    Science.gov (United States)

    Zhang, Zhi-ping; Wang, Chen; Fu, Yao; Guo, Qing-xiang

    2010-12-01

    The rate constants of the nucleophilic reactions between amines and benzhydrylium ions were calculated using first-principles theoretical methods. Solvation models including PCM, CPCM, and COSMORS, as well as different types of atomic radii including UA0, UAKS, UAHF, Bondi, and UFF, and several single-point energy calculation methods (B3LYP, B3P86, B3PW91, BHANDH, PBEPBE, BMK, M06, MP2, and ONIOM method) were examined. By comparing the correlation between experimental rate constants and the calculated values, the ONIOM(CCSD(T)/6-311++G(2df,2p):B3LYP/6-311++G(2df,2p))// B3LYP/6-31G(d)/PCM/UFF) method was found to perform the best. This method was then employed to calculate the rate constants of the reactions between diverse amines and diarylcarbenium ions. The calculated rate constants for 65 reactions of amines with diarylcarbenium ions are in agreement with the experimental values, indicating that it is feasible to predict the rate constant of a reaction between an amine and a diarylcarbenium ion through ab initio calculation.

  13. EVALUATION OF NEUTRON SCATTERING CORRECTION USING THE SEMI-EMPIRICAL METHOD AND THE SHADOW-CONE METHOD FOR THE NEUTRON FIELD OF THE KOREA ATOMIC ENERGY RESEARCH INSTITUTE.

    Science.gov (United States)

    Lee, Seung Kyu; Kim, Sang I; Lee, Jungil; Chang, Insu; Kim, Jang-Lyul; Kim, Hyoungtaek; Kim, Min Chae; Kim, Bong-Hwan

    2017-10-19

    When neutron survey metres are calibrated in neutron fields, the results for room- and air-scattered neutrons vary according to the distance from the source and the size, shape and construction of the neutron calibration room. ISO 8529-2 recommends four approaches for correcting these effects: the shadow-cone method, semi-empirical method, generalised fit method and reduced-fitting method. In this study, neutron scattering effects are evaluated and compared using the shadow-cone and semi-empirical methods for the neutron field of the Korea Atomic Energy Research Institute (KAERI). The neutron field is constructed using a 252Cf neutron source positioned in the centre of the neutron calibration room. To compare the neutron scattering effects using the two correction methods, measurements and simulations are performed using respectively KAERI's Bonner sphere spectrometer (BBS) and Monte Carlo N-Particle code at twenty different positions. Neutron spectra are measured by a europium-activated lithium iodide [6LiI(Eu)] scintillator in combination with the BBS. The calibration factors obtained using each methods show good agreement within 1.1%. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  14. Study of the terahertz spectra of crystalline materials using NDDO semi-empirical methods: polyethylene, poly(vinylidene fluoride) form II and $\\alpha$-D-glucose

    CERN Document Server

    Chamorro-Posada, P

    2016-01-01

    Semi-empirical quantum chemistry methods offer a very interesting compromise between accuracy and computational load. In order to assess the performance of NDDO methods in the interpretation of terahertz spectra, the low frequency vibration modes of three crystalline materials, namely, polyethylene, poly(vinylidene fluoride) form II and $\\alpha$-D-glucose have been studied using the PM6 and PM7 Hamiltonians and the results have been compared with the experimental data and former calculations. The results show good qualitative or semi-quantitative agreement with the experimentally observed terahertz spectra.

  15. Semi-empirical spectrophotometric (SESp) method for the indirect determination of the ratio of cationic micellar binding constants of counterions X⁻ and Br⁻(K(X)/K(Br)).

    Science.gov (United States)

    Khan, Mohammad Niyaz; Yusof, Nor Saadah Mohd; Razak, Norazizah Abdul

    2013-01-01

    The semi-empirical spectrophotometric (SESp) method, for the indirect determination of ion exchange constants (K(X)(Br)) of ion exchange processes occurring between counterions (X⁻ and Br⁻) at the cationic micellar surface, is described in this article. The method uses an anionic spectrophotometric probe molecule, N-(2-methoxyphenyl)phthalamate ion (1⁻), which measures the effects of varying concentrations of inert inorganic or organic salt (Na(v)X, v = 1, 2) on absorbance, (A(ob)) at 310 nm, of samples containing constant concentrations of 1⁻, NaOH and cationic micelles. The observed data fit satisfactorily to an empirical equation which gives the values of two empirical constants. These empirical constants lead to the determination of K(X)(Br) (= K(X)/K(Br) with K(X) and K(Br) representing cationic micellar binding constants of counterions X and Br⁻). This method gives values of K(X)(Br) for both moderately hydrophobic and hydrophilic X⁻. The values of K(X)(Br), obtained by using this method, are comparable with the corresponding values of K(X)(Br), obtained by the use of semi-empirical kinetic (SEK) method, for different moderately hydrophobic X. The values of K(X)(Br) for X = Cl⁻ and 2,6-Cl₂C6H₃CO₂⁻, obtained by the use of SESp and SEK methods, are similar to those obtained by the use of other different conventional methods.

  16. Ab initio calculation of UV-absorption spectra of chlorophyll a: Comparison study between RHF/CIS, TDDFT, and semi-empirical methods

    CERN Document Server

    Suendo, Veinardi

    2011-01-01

    Chlorophyll a is one the most abundant pigment on Earth, which is responsible for trapping the light energy to perform the photosynthesis process in green plants. This molecule is a metal-complex compound that consists of a porphyrins ring with high symmetry that acts as ligands with magnesium as the central ion. Chlorophyll a has been studied for many years from different point of views for both experimental and theoretical interests. In this study, the restricted Hartree-Fock configuration interaction single (RHF/CIS), time-dependent density functional theory (TDDFT) and some semi-empirical methods (CNDO/s and ZINDO) calculations were carried out and compared to reconstruct the UV-Vis absorption spectra of chlorophyll a. In some extend, the calculation results based on a single molecule calculation were succeeded to reconstruct the absorption spectra but required to be scaling and broaden to match the experimental one. Different computational methods (ab initio and semi-empirical) exhibits the differences i...

  17. Ab initio calculation of UV-absorption spectra of chlorophyll a: Comparison study between RHF/CIS, TDDFT, and semi-empirical methods

    Directory of Open Access Journals (Sweden)

    Veinardi Suendo

    2012-07-01

    Full Text Available Chlorophyll a is one the most abundant pigment on Earth that responsible for trapping the light energy to perform photosynthesis in green plants. This molecule has been studied for many years from different point of views in both experimental and theoretical interests. In this study, the restricted Hartree-Fock configuration interaction single (RHF/CIS, time-dependent density functional theory (TDDFT and several semi-empirical methods (CNDO/s and ZINDO calculations were carried out to reconstruct the UV-Vis absorption spectra of chlorophyll a. In some extend, the calculation results based on single molecule approach were succeeded to reconstruct the absorption spectra but required to be rescaled to fit the experimental one. In general, the semi-empirical methods provide better energy scaling factor that closer to unity. However, they lack of vertical transition fine features with respect to the spectrum obtained experimentally. Here, the ab initio calculations provide more complete features, especially the TDDFT at high level of basis sets that also has a good accuracy in the transition energies. The contribution of ground states and excited states orbitals in the main vertical transitions is discussed based on delocalization nature of the wavefunctions and the presence of solvent through polarizable continuum model (PCM.

  18. Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods

    Directory of Open Access Journals (Sweden)

    Leszek Bober

    2012-05-01

    Full Text Available Pharmacological and physicochemical classification of the furan and thiophene amide derivatives by multiple regression analysis and partial least square (PLS based on semi-empirical ab initio molecular modeling studies and high-performance liquid chromatography (HPLC retention data is proposed. Structural parameters obtained from the PCM (Polarizable Continuum Model method and the literature values of biological activity (antiproliferative for the A431 cells expressed as LD50 of the examined furan and thiophene derivatives was used to search for relationships. It was tested how variable molecular modeling conditions considered together, with or without HPLC retention data, allow evaluation of the structural recognition of furan and thiophene derivatives with respect to their pharmacological properties.

  19. Application of the ONIOM (QM/QM) method in the study of molybdena-silica system active in olefin metathesis

    Science.gov (United States)

    Handzlik, Jarosław

    The two-layer ONIOM method is applied for description of Mo-methylidene center on silica, which is the active site of olefin metathesis. Two clusters of different size are employed to model the silica surface. For the larger one, two differently defined inner layers (the model systems) are testedE In all the calculations, the B3LYP functional is adopted for the inner layer, while the Hartree-Fock method or the local density approximation (SVWN5 functional) is used for the treatment of the real system. Based on the reference results obtained for the real system from the B3LYP calculations, it is concluded that both B3LYP:HF and B3LYP:SVWN5 schemes are suitable for proper description of the geometry of the Mo center and its activity in ethene metathesis. The former combination is a little better choice, howeverE It is also shown that the inner layer, including the third coordination sphere of molybdenum, is large enough to obtain satisfactory results. On the other hand, the relative energies and some geometrical parameters of the active site are dependent on the size of the entire system studied. The sensitivity of the geometrical parameters and reaction energies to the changes of the scale factor g, involved in the ONIOM scheme, is studied as well. It is concluded that the link atom distance is not crucial for obtaining correct results.0

  20. A Parameter Identification Method for Helicopter Noise Source Identification and Physics-Based Semi-Empirical Modeling

    Science.gov (United States)

    Greenwood, Eric, II; Schmitz, Fredric H.

    2010-01-01

    A new physics-based parameter identification method for rotor harmonic noise sources is developed using an acoustic inverse simulation technique. This new method allows for the identification of individual rotor harmonic noise sources and allows them to be characterized in terms of their individual non-dimensional governing parameters. This new method is applied to both wind tunnel measurements and ground noise measurements of two-bladed rotors. The method is shown to match the parametric trends of main rotor Blade-Vortex Interaction (BVI) noise, allowing accurate estimates of BVI noise to be made for operating conditions based on a small number of measurements taken at different operating conditions.

  1. A semi-empirical method for calculating the pitching moment of bodies of revolution at low Mach numbers

    Science.gov (United States)

    Hopkins, Edward J

    1951-01-01

    A semiempirical method, in which potential theory is arbitrarily combined with an approximate viscous theory, for calculating the aerodynamic pitching moments for bodies of revolution is presented. The method can also be used for calculating the lift and drag forces. The calculated and experimental force and moment characteristics of 15 bodies of revolution are compared.

  2. Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

    DEFF Research Database (Denmark)

    Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

    2003-01-01

    A method for calculating interaction parameters traditionally used in phase-equilibrium computations in low-molecular systems has been extended for the prediction of solvent activities of aromatic polymer solutions (polystyrene+methylcyclohexane). Using ethylbenzene as a model compound for the re......A method for calculating interaction parameters traditionally used in phase-equilibrium computations in low-molecular systems has been extended for the prediction of solvent activities of aromatic polymer solutions (polystyrene+methylcyclohexane). Using ethylbenzene as a model compound...... energies are determined for three molecular pairs, the solvent and the model molecule, two solvent molecules and two model molecules, and used to calculated UNIQUAC interaction parameters, a(ij) and a(ji). Using these parameters, the solvent activities of the polystyrene 90,000 amu+methylcyclohexane system...

  3. Computational modeling of inclusion complex of r/s-omeprazole with β-cyclodextrin using oniom2 method

    Science.gov (United States)

    Ivansyah, A. L.; Martoprawiro, M. A.; Buchari

    2017-02-01

    Host-guest inclusion complexes between R/S-omeprazole and β-cyclodextrin has been modeled using ONIOM2 (B3LYP/6-31g(d):PM3) method. Based on the value of binding energy obtained from the computational modeling, it was found that inclusion complex of R-omeprazole with β-cyclodextrin is more stable than the inclusion complex of S-omeprazole with β-cyclodextrin, moreover R/S-omeprazole can form stable inclusion complex with β-siklodekstrin by ratio of host : guest equal to 2 : 1. Based on the value of thermodynamic parameters, the formation of inclusion complex between R/S-omeprazole with β-cyclodextrin is an enthalpy driven process.

  4. Quantitative structure-cytotoxicity relationship of newly synthesised trihaloacetylazulenes determined by a semi-empirical molecular-orbital method (PM5).

    Science.gov (United States)

    Ishihara, Mariko; Wakabayashi, Hidetsugu; Motohashi, Noboru; Sakagami, Hiroshi

    2011-02-01

    In order to extend the search for tumour-targeting compounds, this study performed a quantitative structure-activity relationship (QSAR) analysis of 26 newly synthesised trihaloacetylazulenes. The value of 50% cytotoxic concentration (CC(50)) of trihaloacetylazulenes against human oral squamous cell carcinoma (HSC-2, HSC-3, HSC-4) and human promyelocytic leukaemia (HL-60) cell lines was calculated from the dose-response curve by the MTT method. CONFLEX/CAChe PM5 was used for the calculation of 11 physico-chemical features for each compound. When all 26 compounds were analysed together, the CC(50) values correlated well with the dipole moment, the lowest unoccupied molecular orbital energy and the reactivity index, and somewhat with the heat of formation, the stability of hydration and the absolute electron negativity, but not with other features. When these 26 compounds were separated into two groups with or without substituents of the 7-membered ring, the correlation coefficient was increased. When the 26 compounds were separated into a different set of two groups with different halogen atoms in the 5-membered ring, no improvement of correlation coefficient was observed. The present study suggests that appropriate grouping of test compounds may further increase the correlation coefficient. The QSAR approach was useful in the design of azulene compounds that are expected to show higher potency.

  5. DNA and HSA interaction of Vanadium (IV), Copper (II), and Zinc (II) complexes derived from an asymmetric bidentate Schiff-base ligand: multi spectroscopic, viscosity measurements, molecular docking, and ONIOM studies.

    Science.gov (United States)

    Dehkhodaei, Monireh; Sahihi, Mehdi; Amiri Rudbari, Hadi; Momenbeik, Fariborz

    2018-03-01

    The interaction of three complexes [Zn(II), Cu(II), and V(IV)] derived from an asymmetric bidentate Schiff-base ligand with DNA and HSA was studied using fluorescence quenching, UV-Vis spectroscopy, viscosity measurements, and computational methods [molecular docking and our Own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM)]. The obtained results revealed that the DNA and HSA affinities for binding of the synthesized compounds follow as V(IV) > Zn(II) > Cu(II) and Zn(II) > V(IV) > Cu(II), respectively. The distance between these compounds and HSA was obtained based on the Förster's theory of non-radiative energy transfer. Furthermore, computational molecular docking was carried out to investigate the DNA- and HSA-binding pose of the compounds. Molecular docking calculations showed that H-bond, hydrophobic, and π-cation interactions have dominant role in stability of the compound-HSA complexes. ONIOM method was utilized to investigate the HSA binding of the compounds more precisely in which molecular-mechanics method (UFF) and semi-empirical method (PM6) were selected for the low layer and the high layer, respectively. The results show that the structural parameters of the compounds changed along with binding, indicating the strong interaction between the compounds with HSA and DNA. Viscosity measurements as well as computational docking data suggest that all metal complexes interact with DNA, presumably by groove-binding mechanism.

  6. Nuclear binding energy using semi empirical mass formula

    Energy Technology Data Exchange (ETDEWEB)

    Ankita,, E-mail: ankitagoyal@gmail.com; Suthar, B. [Department of Physics, Govt. Engineering College, Bikaner-334004 Rajasthan (India)

    2016-05-06

    In the present communication, semi empirical mass formula using the liquid drop model has been presented. Nuclear binding energies are calculated using semi empirical mass formula with various constants given by different researchers. We also compare these calculated values with experimental data and comparative study for finding suitable constants is added using the error plot. The study is extended to find the more suitable constant to reduce the error.

  7. Electron scattering on molecules: search for semi-empirical indications

    Science.gov (United States)

    Fedus, Kamil; Karwasz, Grzegorz P.

    2017-06-01

    Reliable cross-sections for electron-molecule collisions are urgently needed for numerical modeling of various processes important from technological point of view. Unfortunately, a significant progress in theory and experiment over the last decade is not usually accompanied by the convergence of cross-sections measured at different laboratories and calculated with different methods. Moreover the most advanced contemporary theories involve such large basis sets and complicated equations that they are not easily applied to each specific molecule for which data are needed. For these reasons the search for semi-empirical indications in angular and energy dependencies of scattering cross-section becomes important. In this paper we make a brief review of the applicability of the Born-dipole approximation for elastic, rotational, vibrational and ionization processes that can occur during electron-molecule collisions. We take into account the most recent experimental findings as the reference points. Contribution to the Topical Issue "Atomic and Molecular Data and Their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.

  8. Test/semi-empirical analysis of a carbon/epoxy fabric stiffened panel

    Science.gov (United States)

    Spier, E. E.; Anderson, J. A.

    1990-01-01

    The purpose of this work-in-progress is to present a semi-empirical analysis method developed to predict the buckling and crippling loads of carbon/epoxy fabric blade stiffened panels in compression. This is a hand analysis method comprised of well known, accepted techniques, logical engineering judgements, and experimental data that results in conservative solutions. In order to verify this method, a stiffened panel was fabricated and tested. Both the best and analysis results are presented.

  9. The relationship between the semi-empirical and the embedded ...

    African Journals Online (AJOL)

    The connection established between the semi-empirical tight-binding potential and embedded atom model was employed to simulate the properties of the fcc metals. The attractive part of the potentials is of the form of the nth power dependence on the effective coordination (or second moment of the local density of states) ...

  10. Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method

    Science.gov (United States)

    Thong, Nguyen Minh; Duong, Tran; Pham, Linh Thuy; Nam, Pham Cam

    2014-10-01

    Theoretical calculations have been performed to predict the antioxidant property of phenolic compounds extracted from Artocarpus altilis. The Osbnd H bond dissociation enthalpy (BDE), ionization energy (IE), and proton dissociation enthalpy (PDE) of the phenolic compounds have been computed. The ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method is able to provide reliable evaluation for the BDE(Osbnd H) in phenolic compounds. An important property of antioxidants is determined via the BDE(Osbnd H) of those compounds extracted from A. altilis. Based on the BDE(Osbnd H), compound 12 is considered as a potential antioxidant with the estimated BDE value of 77.3 kcal/mol in the gas phase.

  11. Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme.

    Science.gov (United States)

    Kanematsu, Yusuke; Tachikawa, Masanori

    2014-11-14

    Multicomponent quantum mechanical (MC_QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC_QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC_QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC_QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O-H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC_QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.

  12. Semi-Empirical Aeroacoustic Noise Prediction Code for Wind Turbines

    Energy Technology Data Exchange (ETDEWEB)

    Moriarty, P.; Migliore, P.

    2003-12-01

    A series of semi-empirical aeroacoustic noise prediction subroutines was written and incorporated into the National Renewable Energy Laboratory's (NREL's) aeroelastic simulation code: FAST[1]. The subroutines predict six different forms of aerodynamically produced noise that were superimposed to calculate the total aeroacoustic signature of an operating wind turbine. This report explains how the code was written, what validation against test data was performed, and how a user can implement the code to predict noise for any given turbine design.

  13. Holocene sea level, a semi-empirical contemplation

    Science.gov (United States)

    Bittermann, Klaus; Kemp, Andrew; Vermeer, Martin; Rahmstorf, Stefan

    2017-04-01

    Holocene eustatic sea level from approximately -10,000-1800 CE was characterized by an increase of about 60 m, with the rate progressively slowing down until sea level almost stabilizes between 500-1800 CE. Global and northern-hemisphere temperatures rose from the last glacial termination until the 'Holocene Optimum'. From there, up to the start of the recent anthropogenic rise, they almost steadily decline. How are the sea-level and temperature evolutions linked? We investigate this with a semi-empirical sea-level model. We found that, due to the nature of Milankovitch forcing, northern-hemisphere temperature (we used the Greenland temperature by Vinther et al., 2009) is a better model driver than global mean temperature because the evolving mass of northern-hemisphere land ice was the dominant cause of Holocene global sea-level trends. The adjustment timescale for this contribution is 1200 years (900-1500 years; 90% confidence interval). To fit the observed sea-level history, the model requires a small additional constant rate (Bittermann 2016). This rate turns out to be of the same order of magnitude as reconstructions of Antarctic sea-level contributions (Briggs et al. 2014, Golledge et al. 2014). In reality this contribution is unlikely to be constant but rather has a dominant timescale that is large compared to the time considered. We thus propose that Holocene sea level can be described by a linear combination of a temperature driven rate, which becomes negative in the late Holocene (as Northern Hemisphere ice masses are diminished), and a positive, approximately constant term (possibly from Antarctica), which starts to dominate from the middle of the Holocene until the start of industrialization. Bibliography: Bittermann, K. 2016. Semi-empirical sea-level modelling. PhD Thesis University of Potsdam. Briggs, R.D., Pollard, D., & Tarasov, L. 2014. A data-constrained large ensemble analysis of Antarctic evolution since the Eemian. Quaternary science reviews

  14. Semi-Empirical Method Interpretation of Cone Penetration Test (CPT ...

    African Journals Online (AJOL)

    Cone Penetration Test (CPT) is a reliable technique for measuring subsurface soil friction, cohesion and bearing capacity for pile foundation. In some parts of the ... The approach is suitable because of the insensitivity of the mechanical cone penetrometer in measuring skin friction, especially in clay deposits. Discovery and ...

  15. Application of the Semi-Empirical Force-Limiting Approach for the CoNNeCT SCAN Testbed

    Science.gov (United States)

    Staab, Lucas D.; McNelis, Mark E.; Akers, James C.; Suarez, Vicente J.; Jones, Trevor M.

    2012-01-01

    The semi-empirical force-limiting vibration method was developed and implemented for payload testing to limit the structural impedance mismatch (high force) that occurs during shaker vibration testing. The method has since been extended for use in analytical models. The Space Communications and Navigation Testbed (SCAN Testbed), known at NASA as, the Communications, Navigation, and Networking re-Configurable Testbed (CoNNeCT), project utilized force-limiting testing and analysis following the semi-empirical approach. This paper presents the steps in performing a force-limiting analysis and then compares the results to test data recovered during the CoNNeCT force-limiting random vibration qualification test that took place at NASA Glenn Research Center (GRC) in the Structural Dynamics Laboratory (SDL) December 19, 2010 to January 7, 2011. A compilation of lessons learned and considerations for future force-limiting tests is also included.

  16. Resonance Raman investigation and semi-empirical calculation of the natural carotenoid bixin

    Science.gov (United States)

    de Oliveira, Luiz F. C.; Dantas, Sócrates O.; Velozo, Eudes S.; Santos, Paulo S.; Ribeiro, Mauro C. C.

    1997-11-01

    A detailed resonance Raman investigation of the natural carotenoid bixin (6,6'-diapo-ψ-ψ'-carotenedioic acid monomethyl ester) was undertaken in chloroform solution. The excitation profiles of four fundamentals, one overtone and one combination band were obtained and calculated by the transform method within the standard assumptions. A simple model of displaced harmonic oscillators reproduced the profiles satisfactorily, in contrast to the more elaborate models previously used in the case of 1,3,5-hexatriene. In addition, the time-dependent formalism was used to reproduce the optical absorption spectrum of bixin, and together with the transform method, to calculate the displacement parameters. Use was made of semi-empirical calculations via MOPAC6 and ZINDO to gain further insight into the bond length variations in the excited electronic state.

  17. Electro-Absorption Spectroscopy and Semi-Empirical Molecular Orbital Calculations of Polar Retinoid Analogues

    Science.gov (United States)

    Hashimoto, Hideki; Hattori, Kingo; Yamada, Takashi; Kobayashi, Takayoshi

    2001-08-01

    Nonlinear polarizabilities of a series of polar retinoid analogues were determined experimentally by means of electro-absorption (Stark) spectroscopy. The dependence of the magnitude of nonlinear polarizabilities on polyene chain-lengths as well as on the strength of electron-accepting groups was systematically compared. Semi-empirical molecular orbital calculations using AM1 Hamiltonian (MNDO-AM1 method) could quantitatively predict the second (β) and the third (γ) order nonlinear polarizabilities of the present set of molecules except for the γ value of C20BDCInd. The real and imaginary parts of χ(3)(-ω0,0,ω) spectra were calculated in order to account the figure of merit of the third-order nonlinear optical material.

  18. A simple semi-empirical model for predicting missing carbon monoxide concentrations

    Science.gov (United States)

    Dirks, Kim N.; Johns, Murray D.; Hay, John E.; Sturman, Andrew P.

    Carbon monoxide monitoring using continuous samplers is carried out in most major urban centres in the world and generally forms the basis for air quality assessments. Such assessments become less reliable as the proportion of data missing due to equipment failure and periods of calibration increases. This paper presents a semi-empirical model for the prediction of atmospheric carbon monoxide concentrations near roads for the purpose of interpolating missing data without the need for any traffic or emissions information. The model produces reliable predictions while remaining computationally simple by being site-specifically optimized. The model was developed for, and evaluated at, both a suburban site and an inner city site in Hamilton, New Zealand. Model performance statistics were found to be significantly better than other simple methods of interpolation with little additional computational complexity.

  19. The Investigation of a Linear-Dendrite Copolymeric Nanoparticles As Drug Carriers: ONIOM Study

    Directory of Open Access Journals (Sweden)

    M. Oftadeh

    2012-12-01

    Full Text Available Linear–dendrite copolymers containing hyper branched poly(citric acid and linear poly(ethylene glycol blocks PCA–PEG–PCA are promising nonmaterial to use  in nanomedicine. To investigate their potential application in biological systems (especially for drug carries ONIOM2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticles.   Binding energy (BE and interaction energy (IE analysis of these complexes allowed the fundamental features of the drug- the Linear– dendritic copolymers interactions to be assessed based on ONIOM method. The results show that they have weak interaction   and these complexes have relatively low stability and so PCA-PEG-PCA copolymers can use to as drug delivery.

  20. Development of Semi-Empirical Damping Equation for Baffled Tank with Oblate Spheroidal Dome

    Science.gov (United States)

    Yang, H. Q.; West, Jeff; Brodnick, Jacob; Eberhart, Chad

    2016-01-01

    Propellant slosh is a potential source of disturbance that can significantly impact the stability of space vehicles. The slosh dynamics are typically represented by a mechanical model of a spring-mass-damper. This mechanical model is then included in the equation of motion of the entire vehicle for Guidance, Navigation and Control analysis. The typical parameters required by the mechanical model include natural frequency of the slosh, slosh mass, slosh mass center location, and the critical damping ratio. A fundamental study has been undertaken at NASA MSFC to understand the fluid damping physics from a ring baffle in the barrel section of a propellant tank. An asymptotic damping equation and CFD blended equation have been derived by NASA MSFC team to complement the popularly used Miles equation at different flow regimes. The new development has found success in providing a nonlinear damping model for the Space Launch System. The purpose of this study is to further extend the semi-empirical damping equations into the oblate spheroidal dome section of the propellant tanks. First, previous experimental data from the spherical baffled tank are collected and analyzed. Several methods of taking the dome curvature effect, including a generalized Miles equation, area projection method, and equalized fill height method, are assessed. CFD simulation is used to shed light on the interaction of vorticity around the baffle with the locally curved wall and liquid-gas interface. The final damping equation will be validated by a recent subscale test with an oblate spheroidal dome conducted at NASA MSFC.

  1. Assessment of semi-empirical potentials for the U-Si system

    Energy Technology Data Exchange (ETDEWEB)

    Baskes, Michael I. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-02-03

    Accident tolerant fuels (ATF) are being developed in response to the Fukushima Daiichi accident in Japan. One of the options being pursued is U-Si fuels, such as the U3Si2 and U3Si5 compounds, which benefit from high thermal conductivity (metallic) compared to the UO2 fuel (semi-conductor) used in current Light Water Reactors (LWRs). The U-Si fuels also have higher fissile density. In order to perform meaningful engineering scale nuclear fuel performance simulations, the material properties of the fuel, including the response to irradiation environments, must be known. Unfortunately, the data available for U-Si fuels are rather limited, in particular for the temperature range where LWRs would operate. The ATF HIP is using multi-scale modeling and simulations to address this knowledge gap. Even though Density Functional Theory (DFT) calculations can provide useful answers to a subset of problems, they are computationally too costly for many others, including properties governing microstructure evolution and irradiation effects. For the latter, semi-empirical potentials are typically used. Unfortunately, there is currently no potential for the U-Si system. In this brief report we present initial results from the development of a U-Si semi-empirical potential based on the Modified Embedded Atom Method (MEAM). The potential should reproduce relevant parts of the U-Si phase diagram as well as defect properties important in irradiation environments. This work also serves as an assessment of the general challenges associated with the U-Si system, which will be valuable for the efforts to develop a U-Si Tersoff potential undertaken by Idaho National Laboratory (also part of the ATF HIP). Going forward the main potential development activity will reside at INL and the work presented here is meant to provide input data and guidelines for that activity. The main focus of our work is on the U3Si2 and U3Si5

  2. Thermodynamic entropy of organic oxidation in the water environment: experimental evaluation compared to semi-empirical calculation.

    Science.gov (United States)

    Luo, Li; Wang, Xiaochang C; Ngo, Huu Hao; Guo, Wenshan

    2016-11-01

    Residual organic matters in the secondary effluent are usually less biodegradable in terms of the total organic carbon content, and when discharged into a receiving water body, their further decomposition most likely mainly occurs due to chemical oxidation. Using this scenario, a semi-empirical method was previously developed to calculate the thermodynamic entropy of organic oxidation to quantitatively evaluate the impact of organic discharge on the water environment. In this study, the relationship between the entropy increase (ΔSC) and excess organic mass (ΔTOC) was experimentally verified via combustion heat measurement using typical organic chemicals and mixtures. For individual organic chemicals, a linear relationship was detected between ΔSC and ΔTOC with the same proportionality coefficient, 54.0 kJ/g, determined in the previous semi-empirical relationship. For the organic mixtures, a linear relationship was also identified; however, the proportionality coefficient was 69.2 kJ/g, indicating an approximately 28 % increase in the oxidation heat required to decompose the same organic mass. This increase in energy can likely be attributed to the synergistic effects of hydrogen bonding, hydrophobic interactions, π-π interactions, and van der Waals interactions between functional groups of different organic compounds. Intermolecular interactions may result in 17-32 % more dissociation energy for organic mixtures compared to the organic components' chemical structures. Because organics discharged into a water body are always a mixture of organic compounds, the proportionality coefficient obtained using organic mixtures should be adopted to modify the previously proposed semi-empirical equation.

  3. Technical Note: SWIFT - a fast semi-empirical model for polar stratospheric ozone loss

    Science.gov (United States)

    Rex, M.; Kremser, S.; Huck, P.; Bodeker, G.; Wohltmann, I.; Santee, M. L.; Bernath, P.

    2014-07-01

    An extremely fast model to estimate the degree of stratospheric ozone depletion during polar winters is described. It is based on a set of coupled differential equations that simulate the seasonal evolution of vortex-averaged hydrogen chloride (HCl), nitric acid (HNO3), chlorine nitrate (ClONO2), active forms of chlorine (ClOx = Cl + ClO + 2 ClOOCl) and ozone (O3) on isentropic levels within the polar vortices. Terms in these equations account for the chemical and physical processes driving the time rate of change of these species. Eight empirical fit coefficients associated with these terms are derived by iteratively fitting the equations to vortex-averaged satellite-based measurements of HCl, HNO3 and ClONO2 and observationally derived ozone loss rates. The system of differential equations is not stiff and can be solved with a time step of one day, allowing many years to be processed per second on a standard PC. The inputs required are the daily fractions of the vortex area covered by polar stratospheric clouds and the fractions of the vortex area exposed to sunlight. The resultant model, SWIFT (Semi-empirical Weighted Iterative Fit Technique), provides a fast yet accurate method to simulate ozone loss rates in polar regions. SWIFT's capabilities are demonstrated by comparing measured and modeled total ozone loss outside of the training period.

  4. A semi-empirical model for predicting crown diameter of cedrela ...

    African Journals Online (AJOL)

    A semi-empirical model relating age and breast height has been developed to predict individual tree crown diameter for Cedrela odorata (L) plantation in the moist evergreen forest zones of Ghana. The model was based on field records of 269 trees, and could determine the crown cover dynamics, forecast time of canopy ...

  5. A semi-empirical approach to determine gamma activities (Bqkg{sup -1}) in environmental cylindrical samples

    Energy Technology Data Exchange (ETDEWEB)

    Palacios, Daniel Francisco [Universidad Simon Bolivar (USB), Apartado 89000, Caracas (Venezuela)], E-mail: palacios@usb.ve; Alfonso, Juan A. [Instituto Venezolano de Investigaciones Cientificas (IVIC), Apartado 21827, Caracas (Venezuela); Barros, Haydn [Universidad Simon Bolivar (USB), Apartado 89000, Caracas (Venezuela); LaBrecque, John J.; Perez, Karla [Instituto Venezolano de Investigaciones Cientificas (IVIC), Apartado 21827, Caracas (Venezuela); Lossada, Marian R. [Direccion de Investigacion y Postgrado, Universidad Maritima del Caribe (UMC), Caracas (Venezuela)

    2008-01-15

    A semi-empirical method to determine radionuclide concentrations in large environmental samples without the use of reference material and avoiding the typical complexity of Monte-Carlo codes is proposed. The calculation of full-energy peak efficiencies was carried out from a relative efficiency curve (obtained from the gamma spectra data), and the geometric (simulated by Monte-Carlo), absorption, sample and intrinsic efficiencies for energies between 130 and 3000 keV. The absorption and sample efficiencies were determined from the mass absorption coefficients, whereas the intrinsic efficiency was approximated by an empirical function. The deviations between calculated and experimental efficiencies for a reference material in most cases are less than 10%. Radionuclide activities in marine sediment samples calculated by the proposed method and by the experimental comparative method were not significantly different. This new method can be used for routine environmental monitoring when uncertainties up to 10% are acceptable.

  6. Semi-empirical mixed statistical flood forecasting for the Mekong River

    Science.gov (United States)

    Khurram Shahzad, Muhammad; Ihringer, Jürgen; Plate, Erich J.

    2010-05-01

    An ongoing study for improving flood forecasting for the Mekong River by data based modeling by mix of statistical methods and semi-empirical approach has yielded intermediate results, which reduced forecasting errors of previous forecasting models. In contrast to deterministic or semi-deterministic approach, the procedure is adopted to build the physical reality based semi-empirical model from the available data set. The forecast in data scarce basin like Mekong always remained a challenge for hydrologists where with the River of total length of 4000 km and 795000 Sq.km area of catchment has only 32 rainfall gauging stations and 8 runoff gauges in its key contributing catchments with consistent data. Therefore, simple rainfall runoff modeling module is developed for the estimation of inflows contributed by lateral catchments along the River Mekong and added into pre-developed runoff routing algorithm. The simple 3 parameter Nash-cascade model is applied in non-linear mode with varying runoff coefficients (RC). These runoff coefficients were pre-computed by multiple linear auto-regressions algorithms. It has been found that runoff coefficients increase along the flood season from its onset in May to end in October. However this increase was found highly dependent on previous month's RC values. This RC dependency on previous months is exploited to develop multiple linear regressions for estimation of forthcoming month RC's. These pre-computed monthly RC's were used in Nash-cascade to estimate runoff temporal distribution from daily areal average incremental rainfall for each sub-catchment. The algorithm was developed to give flood forecast at 4 points in middle Mekong River starting from N.Phanom in Lao-PDR to Stung Treng in Cambodia. There are a total of 4 sub-catchments which contribute runoff into the main Mekong River from its travel along these points. Separate rainfall-runoff Nash-cascade models were developed and added into routing algorithm to compute 1 to 5

  7. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment.

    Science.gov (United States)

    Thompson, Lee M; Lasoroski, Aurélie; Champion, Paul M; Sage, J Timothy; Frisch, Michael J; van Thor, Jasper J; Bearpark, Michael J

    2014-02-11

    A systematic comparison of different environmental effects on the vibrational modes of the 4-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) chromophore using the ONIOM method allows us to model how the molecule's spectroscopic transitions are modified in the Green Fluorescent Protein (GFP). ONIOM(QM:MM) reduces the expense of normal mode calculations when computing the majority of second derivatives only at the MM level. New developments described here for the efficient solution of the CPHF equations, including contributions from electrostatic interactions with environment charges, mean that QM model systems of ∼100 atoms can be embedded within a much larger MM environment of ∼5000 atoms. The resulting vibrational normal modes, their associated frequencies, and dipole derivative vectors have been used to interpret experimental difference spectra (GFPI2-GFPA), chromophore vibrational Stark shifts, and changes in the difference between electronic and vibrational transition dipoles (mode angles) in the protein environment.

  8. Simulation of Strong Ground Motion of the 2009 Bhutan Earthquake Using Modified Semi-Empirical Technique

    Science.gov (United States)

    Sandeep; Joshi, A.; Lal, Sohan; Kumar, Parveen; Sah, S. K.; Vandana; Kamal

    2017-09-01

    On 21st September 2009 an earthquake of magnitude (M w 6.1) occurred in the East Bhutan. This earthquake caused serious damage to the residential area and was widely felt in the Bhutan Himalaya and its adjoining area. We estimated the source model of this earthquake using modified semi empirical technique. In the rupture plane, several locations of nucleation point have been considered and finalised based on the minimum root mean square error of waveform comparison. In the present work observed and simulated waveforms has been compared at all the eight stations. Comparison of horizontal components of actual and simulated records at these stations confirms the estimated parameters of final rupture model and efficacy of the modified semi-empirical technique (Joshi et al., Nat Hazards 64:1029-1054, 2012b) of strong ground motion simulation.

  9. Permeability-driven selection in a semi-empirical protocell model

    DEFF Research Database (Denmark)

    Piedrafita, Gabriel; Monnard, Pierre-Alain; Mavelli, Fabio

    2017-01-01

    , together with plausible synthetic pathways that might have led, abiotically, to such a minimalist scenario. However, in addition to molecular kinetics or molecular evolutionary dynamics, other physical and chemical constraints (like compartmentalization, differential diffusion, selective transport, osmotic...... their 'system-level' implications. In particular, an experimental study on the permeability of prebiotic vesicle membranes composed of binary lipid mixtures allows us to construct a semi-empirical model where protocells are able to reproduce and undergo an evolutionary process based on their coupling...

  10. Furanose C-C-linked γ-lactones: a combined ESI FTICR MS and semi-empirical calculations study.

    Science.gov (United States)

    Madeira, Paulo J Amorim; Xavier, Nuno M; Rauter, Amélia P; Florêncio, M Helena

    2010-10-01

    Sugars that incorporate the unsaturated carbonyl motif have become important synthetic targets not only as a result of their potential biological properties but also as precursors in the synthesis of many bioactive products. Moreover, little is known about the influence of the γ-lactone moiety in the fragmentation pattern of furanose rings. Therefore, two α,β-unsaturated γ-lactones (butenolides) and two β-hydroxy γ-lactones, C-C linked to a furanose ring were studied using electrospray ionization FTICR mass spectrometry. The behaviour of the protonated and sodiated forms of the compounds under study has been compared considering their structural features. Fragmentation mechanisms were established and ion structures were proposed taking into account the MS(2) and MS(3) experiments, accurate mass measurements and semi-empirical calculations. These inexpensive methods proved to be a valuable resource for proposing protonation sites and for the establishment of fragmentation pathways. Copyright © 2010 John Wiley & Sons, Ltd.

  11. ONIOM studies of interaction between single-walled carbon nanotube and gallates derivatives as anticancer agents

    Directory of Open Access Journals (Sweden)

    Nosrat Madadi Mahani

    2017-01-01

    Full Text Available Objective(s: The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. Whereas carbon nanotubes (CNTs have been discussed for nanomedicine applications and in particular as drug delivery systems. The capability of armchair (5, 5 SWCNT -based drug delivery system in the therapy of anticancer has been investigated by quantum mechanics/molecular mechanics method.Materials and Methods: Theoretical investigation of the interaction between armchair (5, 5 SWCNT with gallates derivatives has been fulfilled by quantum mechanics/molecular mechanics (QM/MM method by ONIOM2 (DFT: UFF using the program of GAUSSIAN 03 suite.Results: The results derived from this study, demonstrate  that armchair (5, 5 SWCNT has weak interaction that these interactions contain Vander Waals interactions and indicated clearly that these systems have relatively low durability and so armchair (5, 5 SWCNT is appropriate drug delivery that have been investigated for anti-cancer drug.Conclusion: Analysis of ONIOM2 calculations and the interaction energies of the armchair (5, 5 SWCNT and gallates derivatives represented that this carrier can be utilized to improve the biological and anti-cancer activity of gallates derivatives.

  12. A semi-empirical potential for the statics and dynamics of covalent carbon systems

    Science.gov (United States)

    Burgos, E.; Halac, E.; Bonadeo, H.

    1998-12-01

    The statics and dynamics of different carbon crystals and compounds were studied using a semi-empirical potential, of the form proposed by Tersoff with the addition of a torsion-like term, proposed to overcome the inadequacy of the original potential to describe the dynamics of these systems. The potential parameters were refined by fitting the observed properties of graphite and diamond; the r.m.s. deviations for the vibrational frequencies were reduced by a factor of about 3. The potential is applied to systems not included in the fit, yielding excellent agreement with experimental data on Lonsdaleite and fullerenes.

  13. Soil Moisture Estimate Under Forest Using a Semi-Empirical Model at P-Band

    Science.gov (United States)

    Truong-Loi, My-Linh; Saatchi, Sassan; Jaruwatanadilok, Sermsak

    2013-01-01

    Here we present the result of a semi-empirical inversion model for soil moisture retrieval using the three backscattering coefficients: sigma(sub HH), sigma(sub VV) and sigma(sub HV). In this paper we focus on the soil moisture estimate and use the biomass as an ancillary parameter estimated automatically from the algorithm and used as a validation parameter, We will first remind the model analytical formulation. Then we will sow some results obtained with real SAR data and compare them to ground estimates.

  14. Data mining of Ti-Al semi-empirical parameters for developing reduced order models

    Energy Technology Data Exchange (ETDEWEB)

    Broderick, Scott R. [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States); Aourag, Hafid [Department of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Rajan, Krishna, E-mail: krajan@iastate.ed [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States)

    2011-05-15

    A focus of materials design is determining the minimum amount of information necessary to fully describe a system, thus reducing the number of empirical results required and simplifying the data analysis. Screening descriptors calculated through a semi-empirical model, we demonstrate how an informatics-based analysis can be used to address this issue with no prior assumptions. We have developed a unique approach for identifying the minimum number of descriptors necessary to capture all the information of a system. Using Ti-Al alloys of varying compositions and crystal chemistries as the test bed, 5 of the 21 original descriptors from electronic structure calculations are found to capture all the information from the calculation, thereby reducing the structure-chemistry-property search space. Additionally, by combining electronic structure calculations with data mining, we classify the systems by chemistries and structures, based on the electronic structure inputs, and thereby rank the impact of change in chemistry and crystal structure on the electronic structure. -- Research Highlights: {yields} We developed an informatics-based methodology to minimize the necessary information. {yields} We applied this methodology to descriptors from semi-empirical calculations. {yields} We developed a validation approach for maintaining information from screening. {yields} We classified intermetallics and identified patterns of composition and structure.

  15. Application of a semi-empirical model for the evaluation of transmission properties of barite mortar.

    Science.gov (United States)

    Santos, Josilene C; Tomal, Alessandra; Mariano, Leandro; Costa, Paulo R

    2015-06-01

    The aim of this study was to estimate barite mortar attenuation curves using X-ray spectra weighted by a workload distribution. A semi-empirical model was used for the evaluation of transmission properties of this material. Since ambient dose equivalent, H(⁎)(10), is the radiation quantity adopted by IAEA for dose assessment, the variation of the H(⁎)(10) as a function of barite mortar thickness was calculated using primary experimental spectra. A CdTe detector was used for the measurement of these spectra. The resulting spectra were adopted for estimating the optimized thickness of protective barrier needed for shielding an area in an X-ray imaging facility. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Semi-Empirical Predictions on the Structure and Properties of ent-Kaurenoic Acid and Derivatives

    Directory of Open Access Journals (Sweden)

    Jose Isagani B. Janairo

    2011-01-01

    Full Text Available The physicochemical properties of ent- kaurenoic acid model derivatives, which possibly influence its therapeutic application, were calculated. Results revealed that the molecule possess favourable attributes which renders it possible to be considered as a drug lead only that its very hydrophobic nature can result to poor bioavailabilty, low absorption and poor systemic circulation. In silico simulations revealed that this setback can be overcome by introduction of hydroxyl group to the tertiary carbon of ent-kaurenoic acid employing m-CPBA catalyzed hydroxylation, thus, unleashing its full drug potency. Moreover, molecular similarity analyses derived from semi-empirical calculations between ent-kaurenoic acid and a set of kaurane diterpenoids showed differences in hydrophobic complementarity, size and electronic properties despite possessing nearly identical molecular frameworks, thus, arriving in a generalization for their observed mechanistic differences on acting on different targets.

  17. Basis material decomposition in spectral CT using a semi-empirical, polychromatic adaption of the Beer-Lambert model

    Science.gov (United States)

    Ehn, S.; Sellerer, T.; Mechlem, K.; Fehringer, A.; Epple, M.; Herzen, J.; Pfeiffer, F.; Noël, P. B.

    2017-01-01

    Following the development of energy-sensitive photon-counting detectors using high-Z sensor materials, application of spectral x-ray imaging methods to clinical practice comes into reach. However, these detectors require extensive calibration efforts in order to perform spectral imaging tasks like basis material decomposition. In this paper, we report a novel approach to basis material decomposition that utilizes a semi-empirical estimator for the number of photons registered in distinct energy bins in the presence of beam-hardening effects which can be termed as a polychromatic Beer-Lambert model. A maximum-likelihood estimator is applied to the model in order to obtain estimates of the underlying sample composition. Using a Monte-Carlo simulation of a typical clinical CT acquisition, the performance of the proposed estimator was evaluated. The estimator is shown to be unbiased and efficient according to the Cramér-Rao lower bound. In particular, the estimator is capable of operating with a minimum number of calibration measurements. Good results were obtained after calibration using less than 10 samples of known composition in a two-material attenuation basis. This opens up the possibility for fast re-calibration in the clinical routine which is considered an advantage of the proposed method over other implementations reported in the literature.

  18. Semi-Empirical Validation of the Cross-Band Relative Absorption Technique for the Measurement of Molecular Mixing Ratios

    Science.gov (United States)

    Pliutau, Denis; Prasad, Narasimha S

    2013-01-01

    Studies were performed to carry out semi-empirical validation of a new measurement approach we propose for molecular mixing ratios determination. The approach is based on relative measurements in bands of O2 and other molecules and as such may be best described as cross band relative absorption (CoBRA). . The current validation studies rely upon well verified and established theoretical and experimental databases, satellite data assimilations and modeling codes such as HITRAN, line-by-line radiative transfer model (LBLRTM), and the modern-era retrospective analysis for research and applications (MERRA). The approach holds promise for atmospheric mixing ratio measurements of CO2 and a variety of other molecules currently under investigation for several future satellite lidar missions. One of the advantages of the method is a significant reduction of the temperature sensitivity uncertainties which is illustrated with application to the ASCENDS mission for the measurement of CO2 mixing ratios (XCO2). Additional advantages of the method include the possibility to closely match cross-band weighting function combinations which is harder to achieve using conventional differential absorption techniques and the potential for additional corrections for water vapor and other interferences without using the data from numerical weather prediction (NWP) models.

  19. Potentiometric and semi-empirical quantum chemical studies on liquid–liquid micro-extraction of 4-tert-butylphenol with trioctyl phosphate clusters

    Directory of Open Access Journals (Sweden)

    Xiurong Zhu

    2017-05-01

    Full Text Available In the present paper, the liquid–liquid micro extraction of 4-tert-butylphenol from aqueous solution to trioctyl phosphate organic phase in carbon paste electrode was studied by potentiometry and semi-empirical quantum chemistry with MOPAC2009. The extraction dynamic process was monitored by open circuit potential method, which follows an exponential association function with the apparent first extraction kinetic rate constant of 0.01685 s−1. The Nernstian plot of potential difference of the open circuit potentials against logarithm of 4-tert-butylphenol concentration at 500 s extraction time gives a slope of 0.01382, and indicates that 3 or 4 of 4-tert-butylphenol molecules can be extracted by one cluster of trioctyl phosphate dimer. This equation can also serve as working curve for the determination of 4-tert-butylphenol in the concentration range of 1.0 × 10−4–5.0 × 10−7 M with detection limit of 5.0 × 10−7 M (n = 3, ratio of signal/noise = 3. The semi-empirical quantum chemical calculation offers a thermodynamic evidence for the molecular mechanism of the liquid–liquid micro extraction of 4-tert-butylphenol from aqueous solution to trioctyl phosphate cluster.

  20. Semi-empirical relationship between the hardness, grain size and mean free path of WC-Co

    CSIR Research Space (South Africa)

    Makhele-Lekala, L

    2001-01-01

    Full Text Available , was subsequently derived. The results obtained from this model were in good agreement with those of the empirical formula and like the empirical formula, did not reproduce high hardness values of other researchers. Thus, the model was modified by introducing semi-empirical...

  1. Statistical iterative material image reconstruction for spectral CT using a semi-empirical forward model

    Science.gov (United States)

    Mechlem, Korbinian; Ehn, Sebastian; Sellerer, Thorsten; Pfeiffer, Franz; Noël, Peter B.

    2017-03-01

    In spectral computed tomography (spectral CT), the additional information about the energy dependence of attenuation coefficients can be exploited to generate material selective images. These images have found applications in various areas such as artifact reduction, quantitative imaging or clinical diagnosis. However, significant noise amplification on material decomposed images remains a fundamental problem of spectral CT. Most spectral CT algorithms separate the process of material decomposition and image reconstruction. Separating these steps is suboptimal because the full statistical information contained in the spectral tomographic measurements cannot be exploited. Statistical iterative reconstruction (SIR) techniques provide an alternative, mathematically elegant approach to obtaining material selective images with improved tradeoffs between noise and resolution. Furthermore, image reconstruction and material decomposition can be performed jointly. This is accomplished by a forward model which directly connects the (expected) spectral projection measurements and the material selective images. To obtain this forward model, detailed knowledge of the different photon energy spectra and the detector response was assumed in previous work. However, accurately determining the spectrum is often difficult in practice. In this work, a new algorithm for statistical iterative material decomposition is presented. It uses a semi-empirical forward model which relies on simple calibration measurements. Furthermore, an efficient optimization algorithm based on separable surrogate functions is employed. This partially negates one of the major shortcomings of SIR, namely high computational cost and long reconstruction times. Numerical simulations and real experiments show strongly improved image quality and reduced statistical bias compared to projection-based material decomposition.

  2. Investigation of diazepam drug using thermal analyses, mass spectrometry and semi-empirical MO calculation

    Science.gov (United States)

    Zayed, M. A.; Fahmey, M. A.; Hawash, M. F.

    2005-03-01

    In the present work diazepam (Dz) drug was investigated using thermal analyses (TA) measurements (TG/DTG) in comparison with EI mass spectral (MS) fragmentation at 70 and 20 eV. Semi-empirical MO calculations, MNDO procedure, have been carried out on diazepam both as neutral molecule and the corresponding positively charged molecular ion. These include molecular geometry, bond order, charge distribution, heats of formation and ionization energy. Thermogravimetric and kinetic analysis, reveal a high response of the drug to the temperature variation with very fast rate. It is completely decomposed in the temperature range between 204 and 340 °C with average kinetic energy (KE) at 164.69 kJ mol -1. On the other hand, diazepam can easily fragmented at low energy after ionization by electron energy at 9.56 eV. The losses of CO gas molecules followed by chlorine gas from the entity of diazepam (both neutral and charged molecular ion) as the best selected pathway were observed in both mass spectra (MS) and thermal analyses (TA). MNDO calculation was applied to declare both TA and MS observations.

  3. The effect of electrodes on 11 acene molecular spin valve: Semi-empirical study

    Science.gov (United States)

    Aadhityan, A.; Preferencial Kala, C.; John Thiruvadigal, D.

    2017-10-01

    A new revolution in electronics is molecular spintronics, with the contemporary evolution of the two novel disciplines of spintronics and molecular electronics. The key point is the creation of molecular spin valve which consists of a diamagnetic molecule in between two magnetic leads. In this paper, non-equilibrium Green's function (NEGF) combined with Extended Huckel Theory (EHT); a semi-empirical approach is used to analyse the electron transport characteristics of 11 acene molecular spin valve. We examine the spin-dependence transport on 11 acene molecular junction with various semi-infinite electrodes as Iron, Cobalt and Nickel. To analyse the spin-dependence transport properties the left and right electrodes are joined to the central region in parallel and anti-parallel configurations. We computed spin polarised device density of states, projected device density of states of carbon and the electrode element, and transmission of these devices. The results demonstrate that the effect of electrodes modifying the spin-dependence behaviours of these systems in a controlled way. In Parallel and anti-parallel configuration the separation of spin up and spin down is lager in the case of iron electrode than nickel and cobalt electrodes. It shows that iron is the best electrode for 11 acene spin valve device. Our theoretical results are reasonably impressive and trigger our motivation for comprehending the transport properties of these molecular-sized contacts.

  4. Combining quantum wavepacket ab initio molecular dynamics with QM/MM and QM/QM techniques: Implementation blending ONIOM and empirical valence bond theory.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2008-08-07

    We discuss hybrid quantum-mechanics/molecular-mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) generalizations to our recently developed quantum wavepacket ab initio molecular dynamics methodology for simultaneous dynamics of electrons and nuclei. The approach is a synergy between a quantum wavepacket dynamics, ab initio molecular dynamics, and the ONIOM scheme. We utilize this method to include nuclear quantum effects arising from a portion of the system along with a simultaneous description of the electronic structure. The generalizations provided here make the approach a potentially viable alternative for large systems. The quantum wavepacket dynamics is performed on a grid using a banded, sparse, and Toeplitz representation of the discrete free propagator, known as the "distributed approximating functional." Grid-based potential surfaces for wavepacket dynamics are constructed using an empirical valence bond generalization of ONIOM and further computational gains are achieved through the use of our recently introduced time-dependent deterministic sampling technique. The ab initio molecular dynamics is achieved using Born-Oppenheimer dynamics. All components of the methodology, namely, quantum dynamics and ONIOM molecular dynamics, are harnessed together using a time-dependent Hartree-like procedure. We benchmark the approach through the study of structural and vibrational properties of molecular, hydrogen bonded clusters inclusive of electronic, dynamical, temperature, and critical quantum nuclear effects. The vibrational properties are constructed through a velocity/flux correlation function formalism introduced by us in an earlier publication.

  5. Adaptação de métodos semi-empíricos para estimar capacidade de carga de estacas de pequeno diâmetro no solo de Londrina, Estado do Paraná = Adaptation of the semi-empiric methods to calculate small diameter piles bearing capacity in the soil of Londrina City, Paraná State

    Directory of Open Access Journals (Sweden)

    Miriam Gonçalves Miguel

    2005-07-01

    Full Text Available A cidade de Londrina, Estado do Paraná, possui um perfil geotécnicoconstituído de uma camada superficial de solo argilo-siltoso, poroso, laterítico e muitas vezes colapsível, que se estende até a profundidade máxima de 12 metros. As estacas utilizadas em obras de pequeno a médio porte se encontram totalmente embutidas nesta camada, sofrendo a influência de seu comportamento laterítico e colapsível. Os métodos clássicos brasileiros de estimativa de capacidade de carga de estacas tornam-se conservadores, frente aos resultados reais, quando aplicados em solos lateríticos e, contra a segurança, quando aplicados em solos colapsíveis, isto é, na condição crítica ao colapso. Este trabalho avalia os coeficientes de ajuste das resistências de ponta e ao atrito lateral para esses métodos, no caso de estacas apiloadas, sendo estes coeficientes obtidos pela retro-análise de resultados de provas de carga estática à compressão, realizadas no Campo Experimental de Engenharia Geotécnica da Universidade Estadual de Londrina.The city of Londrina, Paraná, has a typical geotechnical profile defined by a superficial layer of porous silty clay with maximum depth of about 12 meters, that shows lateritic characteristics, andmany times, collapsibility. Casts in place piles are often used for small buildings in the region and are fully embedded in this soil layer. Therefore, this type of foundation is subjected to the lateritic and occasionally collapsible influence of soil. Brazilian pile bearing capacity methods may yield conservative results when applied to tropical soils, as far as the lateritic origin in concerned. On the other hand, it can be unsafe if collapsibility prevails. This paper evaluates coefficients to adjust both point and lateral resistance of cast in place small diameter piles in the situation described. The work was carried out at the Londrina State University Geotechnical Experimental Site, and back analysis from static

  6. A Semi-Empirical Emissivity Model for use in Passive Microwave Precipitation Retrievals Over Land

    Science.gov (United States)

    Ringerud, S.; Kummerow, C. D.; Peters-Lidard, C. D.

    2013-12-01

    The upcoming NASA Global Precipitation Measurement Mission (GPM) offers the opportunity for greatly increased understanding of global rainfall and the hydrologic cycle. The GPM algorithm team has made improvement in passive microwave remote sensing of precipitation over land a priority for this mission, and developed a framework allowing for algorithm advancement for individual land surface types as new techniques are developed. An accurate understanding of land surface emissivity in terms of associated surface properties is necessary for any physically-based retrieval scheme over land. This is a complex problem for passive microwave sensors, as the emissivity of land surfaces in the microwave region is large and dynamic, making it difficult to distinguish hydrometeor signal from the highly variable surface emission. In an effort to understand and model the surface emissivity, a semi-empirical technique is developed and tested over the US Southern Great Plains (SGP) area. A physical model is used to calculate emissivity at the 10 GHz frequency, combining contributions from the underlying soil as well as vegetation layers, including the dielectric and roughness effects of each medium. Radiative transfer through each layer is calculated. Adjustments are added for post-precipitation surface water emissivity effects on both the soil and water-coated vegetation. A 5-year dataset of retrieved emissivities from the Advanced Microwave Scanning Radiometer - Earth Observing System (AMSR-E) is employed for calculation of a robust set of channel covariances. These covariances, combined with the modeled 10 GHz emissivities, provide emissivity values for each AMSR-E channel, which are then used to compute top of the atmosphere brightness temperatures (TBs). Initial results comparing these calculated TBs to observed values show correlations of 0.87-0.97, with the lowest correlations appearing in the highest frequencies of the microwave window region. Such a modeling system could

  7. A Semi-Empirical Model for Tilted-Gun Planar Magnetron Sputtering Accounting for Chimney Shadowing

    Science.gov (United States)

    Bunn, J. K.; Metting, C. J.; Hattrick-Simpers, J.

    2015-01-01

    Integrated computational materials engineering (ICME) approaches to composition and thickness profiles of sputtered thin-film samples are the key to expediting materials exploration for these materials. Here, an ICME-based semi-empirical approach to modeling the thickness of thin-film samples deposited via magnetron sputtering is developed. Using Yamamura's dimensionless differential angular sputtering yield and a measured deposition rate at a point in space for a single experimental condition, the model predicts the deposition profile from planar DC sputtering sources. The model includes corrections for off-center, tilted gun geometries as well as shadowing effects from gun chimneys used in most state-of-the-art sputtering systems. The modeling algorithm was validated by comparing its results with experimental deposition rates obtained from a sputtering system utilizing sources with a multi-piece chimney assembly that consists of a lower ground shield and a removable gas chimney. Simulations were performed for gun-tilts ranging from 0° to 31.3° from the vertical with and without the gas chimney installed. The results for the predicted and experimental angular dependence of the sputtering deposition rate were found to have an average magnitude of relative error of for a 0°-31.3° gun-tilt range without the gas chimney, and for a 17.7°-31.3° gun-tilt range with the gas chimney. The continuum nature of the model renders this approach reverse-optimizable, providing a rapid tool for assisting in the understanding of the synthesis-composition-property space of novel materials.

  8. Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

    Directory of Open Access Journals (Sweden)

    M.A. Zayed

    2017-03-01

    Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

  9. A summary and evaluation of semi-empirical methods for the prediction of helicopter rotor noise

    Science.gov (United States)

    Pegg, R. J.

    1979-01-01

    Existing prediction techniques are compiled and described. The descriptions include input and output parameter lists, required equations and graphs, and the range of validity for each part of the prediction procedures. Examples are provided illustrating the analysis procedure and the degree of agreement with experimental results.

  10. A Semi-Empirical Noise Modeling Method for Helicopter Maneuvering Flight Operations

    Science.gov (United States)

    Greenwood, Eric; Schmitz, Fredric; Sickenberger, Richard D.

    2012-01-01

    A new model for Blade-Vortex Interaction noise generation during maneuvering flight is developed in this paper. Acoustic and performance data from both flight and wind tunnels are used to derive a non-dimensional and analytical performance/acoustic model that describes BVI noise in steady flight. The model is extended to transient maneuvering flight (pure pitch and roll transients) by using quasisteady assumptions throughout the prescribed maneuvers. Ground noise measurements, taken during maneuvering flight of a Bell 206B helicopter, show that many of the noise radiation details are captured. The result is a computationally efficient Blade-Vortex Interaction noise model with sufficient accuracy to account for transient maneuvering flight. The code can be run in real time to predict transient maneuver noise and is suitable for use in an acoustic mission-planning tool.

  11. Semi-empirical model for the assessment of railway ballast using GPR

    Science.gov (United States)

    Giulia Brancadoro, Maria; Benedetto, Andrea

    2017-04-01

    Over time, railways have become a very competitive mean of transportation, especially for long distances. In order to ensure high level of safety, comfort and regularity of transportation, an efficient maintenance of the railway track-bed is crucial. In fact, the cyclic loads passing on the rails produce a progressive deterioration of railway ballast beneath the sleepers, and a breakdown of its particles that causes a general decrease of railway performances. This work aims at proposing a semi-empirical model for the characterisation of railway ballast grading, through the spectral analysis of Ground-Penetrating Radar (GPR) signal. To this effect, a theoretical study has been preliminary conducted to investigate the propagation and scattering phenomena of the electromagnetic waves within a ballast layer. To confirm the theoretical assumptions, high-frequency GPR signals have been both collected in laboratory and virtual environment. Concerning the latter, progressively more complex numerical domains have been designed and subjected to synthetic GPR test, by a Finite Different Time Domain (FTDT) procedure, run in GPR Max 2D simulator. As first simulation steps, ballast aggregates simplified through circles have been accounted for, with increasing values of radius. Subsequently, real-scale scenarios characterized by multi-size ballast particles, consistent with three different grain size distribution from railway network standards, have been reproduced by the employment of Random Sequential Adsorption - RSA algorithm. As far as the laboratory procedures, real GPR tests have been carried out on an experimental framework purposely set up, and composed of a methacrylate tank filled up with limestone-derived railway ballast. The ballast aggregates grading has been retrieved by means of an automatic image analysis algorithm, run on the lateral sight of the transparent tank. Through their spectral analysis, an empirical relationship between the position of the amplitude

  12. Semi-empirical prediction of moisture build-up in an electronic enclosure using analysis of variance (ANOVA)

    DEFF Research Database (Denmark)

    Shojaee Nasirabadi, Parizad; Conseil, Helene; Mohanty, Sankhya

    2016-01-01

    and temperature are studied. A set of experiments are done based on a fractional factorial design in order to estimate the time constant for moisture transfer into the enclosure by fitting the experimental data to an analytical quasi-steady-state model. According to the statistical analysis, temperature...... and the opening length are found as the most significant factors. Based on analysis of variance of the derived time constants, a semi-empirical regression model is proposed to predict the moisture transfer time constant with an adjusted R2 of 0.98; which demonstrated that the model can be used for estimation...

  13. Validation of Empirical and Semi-empirical Net Radiation Models versus Observed Data for Cold Semi-arid Climate Condition

    Directory of Open Access Journals (Sweden)

    aliakbar sabziparvar

    2017-03-01

    Full Text Available Introduction: Solar Net Radiation (Rn is one of the most important component which influences soil heat flux, evapotranspiration rate and hydrological cycle. This parameter (Rn is measured based on the difference between downward and upward shortwave (SW and longwave (LW irradiances reaching the Earth’s surface. Field measurements of Rn are scarce, expensive and difficult due to the instrumental maintenance. As a result, in most research cases, Rn is estimated by the empirical, semi-empirical and physical radiation models. Almorox et al. (2008 suggested a net radiation model based on a linear regression model by using global solar radiation (Rs and sunshine hours. Alados et al. (2003 evaluated the relation between Rn and Rs for Spain. They showed that the models based on shortwave radiation works perfect in estimating solar net radiation. In another work, Irmak et al. (2003 presented two empirical Rn models, which worked with the minimum numbers of weather parameters. They evaluated their models for humid, dry, inland and coastal regions of the United States. They concluded that both Rn models work better than FAO-56 Penman-Monteith model. Sabziparvar et al. (2016 estimated the daily Rn for four climate types in Iran. They examined various net radiation models namely: Wright, Basic Regression Model (BRM, Linacre, Berliand, Irmak, and Monteith. Their results highlighted that on regional averages, the linear BRM model has the superior performance in generating the most accurate daily ET0. They also showed that for 70% of the study sites, the linear Rn models can be reliable candidates instead of sophisticated nonlinear Rn models. Having considered the importance of Rn in determining crop water requirement, the aim of this study is to obtain the best performance Rn model for cold semi-arid climate of Hamedan. Materials and Methods: We employed hourly and daily weather data and Rn data, which were measured during December 2011 to June 2013 in

  14. Determination of the semi-empiric relationship among the physical density, the concentration and rate between hydrogen and manganese atoms, and a manganese sulfate solution; Determinacao da relacao semi-empirica entre a densidade fisica, concentracao e razao entre atomos de hidrogenio e manganes em uma solucao de sulfato de manganes

    Energy Technology Data Exchange (ETDEWEB)

    Bittencourt, Guilherme Rodrigues [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil). PIBIC; Castro, Leonardo Curvello de; Pereira, Walsan W.; Patrao, Karla C. de Souza; Fonseca, Evaldo S. da; Dantas, Maria Leticia [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. Nacional de Metrologia das Radiacoes Ionizantes (LNMRI). Lab. de Neutrons

    2009-07-01

    The bath of a manganese sulfate (BMS) is a system for absolute standardization of the neutron sources. This work establishes a functional relationship based on semi-empirical methods for the theoretical prediction of physical density values, concentration and rate between the hydrogen and manganese atoms presents in the solution of the BMS

  15. Semi-empirical models for polarized reflectance of land surfaces: Intercomparison using space-borne POLDER measurements

    Science.gov (United States)

    Yang, Bin; Zhao, Haimeng; Chen, Wei

    2017-11-01

    In this paper, six semi-empirical bidirectional polarization distribution functions (BPDF) models for polarized reflectance of land surfaces (Nadal-Bréon model, Waquet model, Maignan model, Litvinov model, Diner model and Xie-Cheng model) were quantitatively intercompared using the recently released database of representative BPDFs generated from POLDER measurements over a wide range of surface types at global scale. The intercomparison technique involved two strategies: one for fitting and the other for priori modeling. Our results suggest that (1) Nadal-Bréon model and Litvinov model provide best fits to the POLDER measurements with average RMSEs equal to 0.174% and 0.173%, respectively; (2) as for priori modeling, Xie-Cheng model performs best among these models as its average RMSE is 0.249%, indicating the corresponding surface-type-based free parameters can be used for a priori model of surface polarized reflectance; (3) despite the semi-empirical models cannot estimate negative polarized reflectance at backward scattering direction, impact of negative polarized reflectance on fitting and priori modeling is negligible. The results provide a priori knowledge of the model performances over various surface types and can be applied to future researches of land optical properties and aerosol parameters retrieval over land surfaces.

  16. Calculation of bulk etch rate’s semi-empirical equation for polymer track membranes in stationary and dynamic modes

    Directory of Open Access Journals (Sweden)

    A. Mashentseva

    2013-05-01

    Full Text Available One of the most urgent and extremely social problems in environmental safeties area in Kazakhstan is providing the population of all regions of the country with quality drinking water. Development of filter elements based on nuclear track-etch membranes may be considered as one of best solutions this problem. The values of bulk etch rate and activation energy were calculated in view the effect of temperature, alkaline solution concentration as well as stirring effect. The semi-empirical equation of the bulk etch rate for PET track membranes was calculated. As a result of theoretical and experimental studies a semi-empirical equation of the bulk etch rate VB=3.4∙1012∙C2.07∙exp(-0.825/kT for 12 microns PET film, irradiated by ions 84Kr15+ (energy of 1.75 MeV/nucleon at the heavy ion accelerator DC-60 in Astana branch of the INP NNC RK, was obtained. 

  17. Semi-Empirical Calibration of the Integral Equation Model for Co-Polarized L-Band Backscattering

    Directory of Open Access Journals (Sweden)

    Nicolas Baghdadi

    2015-10-01

    Full Text Available The objective of this paper is to extend the semi-empirical calibration of the backscattering Integral Equation Model (IEM initially proposed for Synthetic Aperture Radar (SAR data at C- and X-bands to SAR data at L-band. A large dataset of radar signal and in situ measurements (soil moisture and surface roughness over bare soil surfaces were used. This dataset was collected over numerous agricultural study sites in France, Luxembourg, Belgium, Germany and Italy using various SAR sensors (AIRSAR, SIR-C, JERS-1, PALSAR-1, ESAR. Results showed slightly better simulations with exponential autocorrelation function than with Gaussian function and with HH than with VV. Using the exponential autocorrelation function, the mean difference between experimental data and Integral Equation Model (IEM simulations is +0.4 dB in HH and −1.2 dB in VV with a Root Mean Square Error (RMSE about 3.5 dB. In order to improve the modeling results of the IEM for a better use in the inversion of SAR data, a semi-empirical calibration of the IEM was performed at L-band in replacing the correlation length derived from field experiments by a fitting parameter. Better agreement was observed between the backscattering coefficient provided by the SAR and that simulated by the calibrated version of the IEM (RMSE about 2.2 dB.

  18. A semi-empirical model for the estimation of maximum horizontal displacement due to liquefaction-induced lateral spreading

    Science.gov (United States)

    Faris, Allison T.; Seed, Raymond B.; Kayen, Robert E.; Wu, Jiaer

    2006-01-01

    During the 1906 San Francisco Earthquake, liquefaction-induced lateral spreading and resultant ground displacements damaged bridges, buried utilities, and lifelines, conventional structures, and other developed works. This paper presents an improved engineering tool for the prediction of maximum displacement due to liquefaction-induced lateral spreading. A semi-empirical approach is employed, combining mechanistic understanding and data from laboratory testing with data and lessons from full-scale earthquake field case histories. The principle of strain potential index, based primary on correlation of cyclic simple shear laboratory testing results with in-situ Standard Penetration Test (SPT) results, is used as an index to characterized the deformation potential of soils after they liquefy. A Bayesian probabilistic approach is adopted for development of the final predictive model, in order to take fullest advantage of the data available and to deal with the inherent uncertainties intrinstiic to the back-analyses of field case histories. A case history from the 1906 San Francisco Earthquake is utilized to demonstrate the ability of the resultant semi-empirical model to estimate maximum horizontal displacement due to liquefaction-induced lateral spreading.

  19. Towards high-level theoretical studies of large biodiesel molecules: an ONIOM [QCISD(T)/CBS:DFT] study of hydrogen abstraction reactions of C(n)H(2n+1)COOC(m)H(2m+1) + H.

    Science.gov (United States)

    Zhang, Lidong; Zhang, Peng

    2015-01-07

    Recent interest in biodiesel combustion urges the need for the theoretical chemical kinetics of large alkyl ester molecules. This is, however, computationally challenging for prevalent high-level electronic structure theory based methods. The hydrogen abstraction reactions of alky esters CnH2n+1COOCmH2m+1 (n = 1-5, 9, 15; m = 1, 2) by a hydrogen radical were investigated by a computational technique based on a two-layer ONIOM method, employing a QCISD(T)/CBS method for the high layer and a DFT method for the low layer. The calculated energy barriers and heats of reaction, using the ONIOM method with a minimum of the required chemically active portion, are in very good agreement with those obtained using the widely accepted high-level QCISD(T)/CBS theory because the computational errors were less than 0.1 kcal mol(-1) for all the tested cases. The ONIOM[QCISD(T)/CBS:DFT] method provides a computationally accurate and affordable approach to the high-level theoretical chemical kinetics of large biodiesel molecules.

  20. On-line monitoring of vacuum drying of theophylline using NIR spectroscopy: solid-state transitions, water content and semi-empirical modeling.

    Science.gov (United States)

    Amira, Touil; Roman, Peczalski; Fethi, Zagrouba

    2016-11-01

    The aim of this work was to monitor in-line and at a real time, the solid-state forms during pharmaceuticals manufacturing. It concerns the dehydration behavior and the solid-state transitions of theophylline in an agitated vacuum contact dryer. First, a near infrared spectroscopy (NIRS) method was performed using a reflectance diffuse probe to measure the in-line and in-situ exact composition of the mixture of different forms of theophylline and water content during drying. A multivariate modeling has been investigated to build a robust model which can predict four components at the same time during drying process. The XRPD analysis was used as a reference method in the process of calibration of NIRS. The indicators of the accuracy in quantitative spectral analysis confirm the robustness of the model and the efficiency of the method of calibration. Second, the kinetics of solid state transformations were investigated. It was shown that the dehydration advanced first by the formation of the metastable anhydrate and after a lag time of the stable one. Once the stable form appeared, formation of the metastable form came to an end. The temperature was found out to be the main factor controlling the overall process rate but also the final contents of the stable and metastable anhydrates for the considered dryer and operating conditions range. Finally, a semi-empirical drying model was proposed and significant quantitative differences were found, particularly at the product temperature which was probably caused by the excessive simplicity of the model.

  1. A semi-empirical model for predicting the effect of changes in traffic flow patterns on carbon monoxide concentrations

    Science.gov (United States)

    Dirks, Kim N.; Johns, Murray D.; Hay, John E.; Sturman, Andrew P.

    A simple semi-empirical model for predicting the effect of changes in traffic flow patterns on carbon monoxide concentrations is presented. The traffic component of the model requires average vehicle emission rate estimates for a range of driving conditions, as well as traffic flow data for the site of interest. The dispersion component of the model is based on a modified empirically optimised box model requiring only wind speed and direction information. The model is evaluated at a suburban site in Hamilton, New Zealand. Despite the simplicity of the model, produces reliable concentration predictions when tested on days with significantly different traffic flow patterns from those days with which the optimum model parameters were evaluated.

  2. A Semi-Empirical Formula of the Dependence of the Fluorescence Intensity of Naphthalene on Temperature and the Oxygen Concentration

    Science.gov (United States)

    An, B.; Wang, Z.-G.; Yang, L.-C.; Li, X.-P.

    2017-09-01

    Two-ring aromatics, such as naphthalene, are important fluorescent components of kerosene in the planar laser-induced fluorescent (PLIF) technique. Quantifying measurements of kerosene vapor concentrations by PLIF require a prior knowledge of the fluorescence intensity of naphthalene over a wide temperature and oxygen concentration range. To promote the application of PLIF, a semi-empirical formula based on the collision theory and experimental data at the laser wavelength of 266 nm and a pressure of 0.1 MPa is established to predict the fluorescence intensity of naphthalene at different temperatures and oxygen concentrations. This formula takes vibrational states, temperature, and oxygen quenching into account. Verified by published experimental data, the formula can predict the fluorescence intensity of naphthalene with an error less than 9%.

  3. Semi-empirical Algorithm for the Retrieval of Ecology-Relevant Water Constituents in Various Aquatic Environments

    Directory of Open Access Journals (Sweden)

    Robert Shuchman

    2009-03-01

    Full Text Available An advanced operational semi-empirical algorithm for processing satellite remote sensing data in the visible region is described. Based on the Levenberg-Marquardt multivariate optimization procedure, the algorithm is developed for retrieving major water colour producing agents: chlorophyll-a, suspended minerals and dissolved organics. Two assurance units incorporated by the algorithm are intended to flag pixels with inaccurate atmospheric correction and specific hydro-optical properties not covered by the applied hydro-optical model. The hydro-optical model is a set of spectral cross-sections of absorption and backscattering of the colour producing agents. The combination of the optimization procedure and a replaceable hydro-optical model makes the developed algorithm not specific to a particular satellite sensor or a water body. The algorithm performance efficiency is amply illustrated for SeaWiFS, MODIS and MERIS images over a variety of water bodies.

  4. New semi-empirical formula for α-decay half-lives of the heavy and superheavy nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Manjunatha, H.C. [Government College for Women, Department of Physics, Kolar, Karnataka (India); Sridhar, K.N. [Government First Grade College, Department of Physics, Kolar, Karnataka (India)

    2017-07-15

    We have succesfully formulated the semi-empirical formula for α-decay half-lives of heavy and superheavy nuclei for different isotopes of the wide atomic-number range 94 < Z < 136. We have considered 2627 isotopes of heavy and superheavy nuclei for the fitting. The value produced by the present formula is compared with that of experiments and other eleven models, i.e. ImSahu, Sahu, Royer10, VS2, UNIV2, SemFIS2, WKB. Sahu16, Densov, VSS and Royer formula. This formula is exclusively for heavy and superheavy nuclei. α-decay is one of the dominant decay mode of superheavy nucleus. By identifying the α-decay mode superheavy nuclei can be detected. This formula helps in predicting the α-decay chains of superheavy nuclei. (orig.)

  5. Comparing Band Ratio, Semi-Empirical, and Modified Gaussian Models in Predicting Cyanobacterial Pigments in Eutrophic Inland Waters

    Science.gov (United States)

    Robertson, A. L.; Lin, L.; Tedesco, L.; Wilson, J.; Soyeux, E.

    2008-12-01

    Cyanobacteria are known to produce toxins harmful to humans and compounds that alter the taste/odor of water. Monitoring cyanobacteria is of interest to surface water managers because eutrophication of these surface water bodies are common thus increasing the chances of cyanobacterial blooms. Traditionally cyanobacteria are remotely sensed using the spectral properties of the two pigments: chlorophyll a (Chl-a), indicative of all algal and cyanobacteria species, and phycocyanin (PC), specific to cyanobacteria in most freshwater systems. Initial algorithms identifying cyanobacterial pigments used ratios of reflectance at specific wavelengths. In an effort to increase transferability between different systems researchers have included optical properties of water and water constituents to build semi-empirical models. Recently researchers have applied a curve-fitting, modified Gaussian model (MGM), to predict these cyanobacterial pigments. To determine the best performing algorithm this study compares the performance of 4 band ratio, 4 semi-empirical, and 2 modified Gaussian models in predicting PC and Chl-a on three central Indiana reservoirs (Eagle Creek, Geist, Morse). For each of these reservoirs, spectral data were collected with three different sensors (boat-based: ASD Fieldspec, Ocean Optics USB4000; Ariel: AISA Eagle) over a three year period (2005-2007), and water samples concomitant with these spectra were analyzed for concentration of the two pigments and other water constituents. Comparison shows that a model using the MGM strength at 620 nm from a 2005 Morse Reservoir ASD Fieldspec data set shows that the MGM has the best transferability to a 2006 Morse Reservoir ASD Fieldspec data set in predicting phycocyanin (R2 = 0.77; RMSE= 52.45 ppb), and a band ratio model published by Mittenzwey et al. 1991 has the best transferability in predicting chlorophyll a (R2 = 0.74; RMSE 16.31=ppb).

  6. Semi-empirical calculations of radiative decay rates in Mo II. A comparison between oscillator strength parametrization and core-polarization-corrected relativistic Hartree-Fock approaches

    Science.gov (United States)

    Bouazza, Safa; Palmeri, Patrick; Quinet, Pascal

    2017-09-01

    We present a semi-empirical determination of Mo II radiative parameters in a wide wavelength range 1716-8789 Å. Our fitting procedure to experimental oscillator strengths available in the literature permits us to provide reliable values for a large number of Mo II lines, predicting previously unmeasured oscillator strengths of lines involving 4d45p and 4d35s5p odd-parity configurations. The extracted transition radial integral values are compared with ab-initio calculations: on average they are 0.88 times the values obtained with the basic pseudo-relativistic Hartree Fock method and they agree well when core polarization effects are included. When making a survey of our present and previous studies and including also those given in the literature we observe as general trends a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for ndk(n + 1)s → ndk(n + 1)p transitions.

  7. CARDIOGRAMA: a stochastic, semi-empirical methodology for power-reactor surveillance and diagnostics

    Energy Technology Data Exchange (ETDEWEB)

    March-Leuba, J.A.; deSaussure, G.; Perez, R.B.

    1981-01-01

    The utilization of stochastic methods (reactor noise) for power reactor diagnostics and surveillance applications is by now a relatively well-established technique. In this technique, the power spectral density (PSD) of the fluctuations of a specified state variable is often used to define the reactor's signature at a given configuration. The purpose of the present work is to address the problem of handling efficiently the substantial amount of information involved in the application of reactor surveillance and diagnostics methods. Specifically, a methodology is described for: (a) representing the PSDs parametrically, and (b) detecting changes from the reactor's baseline PSD (normal signature).

  8. Semi-empirical approach for calibration of CR-39 detectors in diffusion chambers for radon measurements

    Energy Technology Data Exchange (ETDEWEB)

    Pereyra A, P.; Lopez H, M. E. [Pontificia Universidad Catolica del Peru, Av. Universitaria 1801, San Miguel Lima 32 (Peru); Palacios F, D.; Sajo B, L. [Universidad Simon Bolivar, Laboratorio de Fisica Nuclear, Apartado 89000 Caracas (Venezuela, Bolivarian Republic of); Valdivia, P., E-mail: ppereyr@pucp.edu.pe [Universidad Nacional de Ingenieria, Av. Tupac Amaru s/n, Rimac, Lima 25 (Peru)

    2016-10-15

    Simulated and measured calibration of PADC detectors is given for cylindrical diffusion chambers employed in environmental radon measurements. The method is based on determining the minimum alpha energy (E{sub min}), average critical angle (<Θ{sub c}>), and fraction of {sup 218}Po atoms; the volume of the chamber (f{sub 1}), are compared to commercially available devices. Radon concentration for exposed detectors is obtained from induced track densities and the well-established calibration coefficient for NRPB monitor. Calibration coefficient of a PADC detector in a cylindrical diffusion chamber of any size is determined under the same chemical etching conditions and track analysis methodology. In this study the results of numerical examples and comparison between experimental calibration coefficients and simulation purpose made code. Results show that the developed method is applicable when uncertainties of 10% are acceptable. (Author)

  9. A semi-empirical effective medium theory for metals and alloys

    DEFF Research Database (Denmark)

    Jacobsen, Karsten wedel; Stoltze, Per; Nørskov, Jens kehlet

    1996-01-01

    A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fee metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made....... The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well...

  10. Evaluation of three semi-empirical soil moisture estimation models with RADARSAT-2 imagery

    Science.gov (United States)

    Deschamps, Benjamin

    Performance of the Oh et al. (1992), Oh (2004) and Dubois et al. (1995a) soil moisture estimation models was evaluated with three RADARSAT-2 scenes over the Casselman, Ontario area. Root mean square error (RMSE), mean bias error (MBE), correlation coefficients and the number of valid pixels were used to assess the influence of boxcar speckle filter sizes and pre-extraction averaging filtering on the estimates. Highest agreement with the field data was obtained with speckle filter and pre-extraction filter sizes from 3 x 3 to 7 x 7. Bias of the estimates was found to be highly negatively correlated with incidence angle (r2= DAD, 0.15, 0.51). Correlations between the estimated and observed soil moisture contents were not significant for most dates and the correlations with soil properties data were also weak. The effects of tillage method on the relative error of estimates were significant with lower relative errors in low-roughness tillage methods.

  11. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  12. Semi-Empirical Prediction of Aircraft Low-Speed Aerodynamic Characteristics

    Science.gov (United States)

    Olson, Erik D.

    2015-01-01

    This paper lays out a comprehensive methodology for computing a low-speed, high-lift polar, without requiring additional details about the aircraft design beyond what is typically available at the conceptual design stage. Introducing low-order, physics-based aerodynamic analyses allows the methodology to be more applicable to unconventional aircraft concepts than traditional, fully-empirical methods. The methodology uses empirical relationships for flap lift effectiveness, chord extension, drag-coefficient increment and maximum lift coefficient of various types of flap systems as a function of flap deflection, and combines these increments with the characteristics of the unflapped airfoils. Once the aerodynamic characteristics of the flapped sections are known, a vortex-lattice analysis calculates the three-dimensional lift, drag and moment coefficients of the whole aircraft configuration. This paper details the results of two validation cases: a supercritical airfoil model with several types of flaps; and a 12-foot, full-span aircraft model with slats and double-slotted flaps.

  13. Estimation of Leaf Area Index Using DEIMOS-1 Data: Application and Transferability of a Semi-Empirical Relationship between two Agricultural Areas

    Directory of Open Access Journals (Sweden)

    Guido D'Urso

    2013-03-01

    Full Text Available This work evaluates different procedures for the application of a semi-empirical model to derive time-series of Leaf Area Index (LAI maps in operation frameworks. For demonstration, multi-temporal observations of DEIMOS-1 satellite sensor data were used. The datasets were acquired during the 2012 growing season over two agricultural regions in Southern Italy and Eastern Austria (eight and five multi-temporal acquisitions, respectively. Contemporaneous field estimates of LAI (74 and 55 measurements, respectively were collected using an indirect method (LAI-2000 over a range of LAI values and crop types. The atmospherically corrected reflectance in red and near-infrared spectral bands was used to calculate the Weighted Difference Vegetation Index (WDVI and to establish a relationship between LAI and WDVI based on the CLAIR model. Bootstrapping approaches were used to validate the models and to calculate the Root Mean Square Error (RMSE and the coefficient of determination (R2 between measured and predicted LAI, as well as corresponding confidence intervals. The most suitable approach, which at the same time had the minimum requirements for fieldwork, resulted in a RMSE of 0.407 and R2 of 0.88 for Italy and a RMSE of 0.86 and R2 of 0.64 for the Austrian test site. Considering this procedure, we also evaluated the transferability of the local CLAIR model parameters between the two test sites observing no significant decrease in estimation accuracies. Additionally, we investigated two other statistical methods to estimate LAI based on: (a Support Vector Machine (SVM and (b Random Forest (RF regressions. Though the accuracy was comparable to the CLAIR model for each test site, we observed severe limitations in the transferability of these statistical methods between test sites with an increase in RMSE up to 24.5% for RF and 38.9% for SVM.

  14. Discussion on climate oscillations: CMIP5 general circulation models versus a semi empirical harmonic model based on astronomical cycles

    CERN Document Server

    Scafetta, Nicola

    2013-01-01

    Power spectra of global surface temperature (GST) records reveal major periodicities at about 9.1, 10-11, 19-22 and 59-62 years. The Coupled Model Intercomparison Project 5 (CMIP5) general circulation models (GCMs), to be used in the IPCC (2013), are analyzed and found not able to reconstruct this variability. From 2000 to 2013.5 a GST plateau is observed while the GCMs predicted a warming rate of about 2 K/century. In contrast, the hypothesis that the climate is regulated by specific natural oscillations more accurately fits the GST records at multiple time scales. The climate sensitivity to CO2 doubling should be reduced by half, e.g. from the IPCC-2007 2.0-4.5 K range to 1.0-2.3 K with 1.5 C median. Also modern paleoclimatic temperature reconstructions yield the same conclusion. The observed natural oscillations could be driven by astronomical forcings. Herein I propose a semi empirical climate model made of six specific astronomical oscillations as constructors of the natural climate variability spanning ...

  15. Low velocity impact response of carbon fiber laminates fabricated by pulsed infusion: A review of damage investigation and semi-empirical models validation

    Science.gov (United States)

    Antonucci, V.; Caputo, F.; Ferraro, P.; Langella, A.; Lopresto, V.; Pagliarulo, V.; Ricciardi, M. R.; Riccio, A.; Toscano, C.

    2016-02-01

    The research reported in this paper was aimed mainly to investigate the different NDE techniques on specimens made by a new process labeled as "pulsed infusion", very crucial for voids content under critical loading conditions. The impact load, in fact, is critical for composite laminates due to their anisotropy, in particular in extreme temperature conditions due to their brittleness. An additional and very relevant aim was to collect a large number of experimental results to supply useful information for the numerical models needed to simulate the dynamic behavior of composite laminates. At the aim to investigate the response under dynamic loads of laminates fabricated by a new vacuum assisted technology labeled as "pulsed infusion", rectangular carbon fiber composite specimens were subjected to low velocity impact tests. Experimental tests up to complete penetration and at different energy levels, were carried out by a modular falling weight tower. All the parameters related to the phenomenon, like penetration energy, maximum force and indentation depths, were used to validate existing semi-empirical and numerical models. The largely used ultra sound technique (US) was adopted to investigate the delamination together with the thermo graphic technique. The results of the measurements were compared with data obtained on the same specimens by holographic analysis (ESPI). One of the scope was to investigate the crucial internal impact damage and assess the ability of an unconventional ND system (ESPI) in giving right information about non-visual damage generated inside composite laminates subjected to dynamic loads. Moreover, some of the specimens were cut to allow the fractographic analysis. The efficiency of the above mentioned new fabrication technology was studied also comparing the results with measurements from literature on impacted autoclave cured laminates. By the comparison between the results, good agreements were found denoting the efficiency and the

  16. Semi-empirical lake level (SELL) model for mapping lake water depths from partially clouded satellite data

    Science.gov (United States)

    Velpuri, N.; Senay, G. B.

    2011-12-01

    Information on the variability in surface water is critical to understand the impact of climate change and global water cycle. Surface water features such as lakes, or reservoirs can affect local weather and regional climate. Hence, there is a widespread demand for accurate and quantitative global observations of surface water variability. Satellite imagery provides a direct way to monitor variations in surface water. However, estimating accurate surface area from satellite imagery can be a problem due to clouds. Hence, the use of optical imagery for operational implementation has been a challenge for monitoring variations in surface water. In this research, a semi-empirical lake level (SELL) model is developed to derive lake/reservoir water levels from partially covered satellite imagery. SRTM elevation combined with bathymetry was used to derive the relationships between lake depth vs. surface area and shore line (L). Using these relationships, lake level/depth (D) was estimated from the surface area (A) and/or shore line (L) delineated from Landsat and MODIS data. The SELL model was applied on Lake Turkana, one of the rift valley lakes in East Africa. First, Lake Turkana water levels were delineated using cloud-free or partially clouded Landsat and MODIS imagery over 1993-2009 and 2002-2009 time periods respectively. Historic lake depths were derived using 1972-1992 Landsat imagery. Lake depths delineated using this approach were validated using TOPEX/Poseidon/Jason satellite altimetry data. It was found that lake depths derived using SELL model matched reasonably well with the satellite altimetry data. The approach presented in this research can be used to (a) simulate lake water level variations in data scarce regions (b) increase the frequency of observation in regions where cloud cover is a problem (c) operationally monitor lake water levels in ungauged basins (d) derive historic lake level information using satellite data.

  17. Measurement of polarization curve and development of a unique semi-empirical model for description of PEMFC and DMFC performances

    Directory of Open Access Journals (Sweden)

    M. SHAKERI

    2011-06-01

    Full Text Available In this study, a single polymer electrolyte membrane fuel cell (PEMFC in H2/ /O2 form with an effective dimension of 5 cm5 cm as well as a single direct methanol fuel cell (DMFC with a dimension of 10 cm10 cm were fabricated. In an existing test station, the voltage-current density performances of the fabricated PEMFC and DMFC were examined under various operating conditions. As expected, DMFC showed a lower electrical performance which can be attributed to the slower methanol oxidation rate in comparison to the hydrogen oxidation. The results obtained from the cell operation indicated that the temperature has a great effect on the cell performance. At 60 C, the best power output was obtained for PEMFC. There was a drop in the cell voltage beyond 60 C, which can be attributed to the reduction of water content inside the membrane. For DMFC, the maximum power output resulted at 64 C. Increasing oxygen stoichiometry and total cell pressure had a marginal effect on the cell performance. The results also revealed that the cell performance improved by increasing pressure differences between the anode and cathode. A unified semi-empirical thermodynamic based model was developed to describe the cell voltage as a function of current density for both kinds of fuel cells. The model equation parameters were obtained through a nonlinear fit to the experimental data. There was a good agreement between the experimental data and the model predicted cell performance for both types of fuel cells.

  18. History of the solar particle event radiation doses on-board aeroplanes using a semi-empirical model and Concorde measurements

    Energy Technology Data Exchange (ETDEWEB)

    Lantos, P.; Fuller, N

    2003-07-01

    Measurements during solar particle events with dosemeters flying permanently on-board Concorde are used to develop a semi-empirical model, called SiGLE. The model is intended to calculate, for a given flight plan, the dose equivalent received during a solar particle event observed with ground-based neutron monitors. It is successfully in operation in the SIEVERT computerised system intended to improve monitoring of radiation dose received by aircrews, in application to a European Directive. The semi-empirical model is applied to evaluate, for most exposed routes, the radiation doses corresponding to the GLEs observed since 1942 with ion chambers or neutron monitors. The results for the largest GLEs observed in the past are discussed in terms of radiation risk, and guidelines are suggested concerning possible alerts to the aeroplanes in case of events of exceptional magnitude. (author)

  19. Reactions forming C(0,+)n=2,10, Cn=2,4H(0,+) and C3H(0,+) in the gas phase: semi empirical branching ratios

    OpenAIRE

    Chabot, M.; Beroff, K.; Gratier, P.; Jallat, A.; Wakelam, V.

    2013-01-01

    The aim of this paper is to provide a new set of branching ratios for interstellar and planetary chemical networks based on a semi empirical model. We applied, instead of zero order theory (i.e. only the most exoergic decaying channel is considered), a statistical microcanonical model based on the construction of breakdown curves and using experimental high velocity collision branching ratios for their parametriza- tion. We applied the model to ion-molecule, neutral-neutral, and ion-pair reac...

  20. A semi-empirical approach for the modelling and analysis of microvibration sources on-board spacecraft

    Science.gov (United States)

    Addari, Daniele

    The term microvibrations generally refers to accelerations in the order of micro-gs and which manifest in a bandwidth from a few Hz up to say 500-1000 Hz. The need to accurately characterise this small disturbances acting on-board modern satellites, thus allowing the design of dedicated minimisation and control systems, is nowadays a major concern for the success of some space missions. The main issues related to microvibrations are the feasibility to analytically describe the microvibration sources using a series of analysis tools and test experiments and the prediction of how the dynamics of the microvibration sources couple with those of the satellite structure. In this thesis, a methodology to facilitate the modelling of these phenomena is described. Two aspects are investigated: the characterisation of the microvibration sources with a semi-empirical procedure which allows derivation of the dynamic mass properties of the source, also including the gyroscopic effect, with a significantly simpler test configuration and lower computational effort compared to traditional approaches; and the modelling of the coupled dynamics when the source is mounted on a representative supporting structure of a spacecraft, including the passive and active effects of the source, which allows prediction of the structure response at any location. The methodology has been defined conducting an extensive study, both experimental and numerical, on a reaction wheel assembly, as this is usually identified as the main contributory factor among all microvibration sources. The contributions to the state-of-the-art made during this work include: i) the development of a cantilever configured reaction wheel analytical model able to reproduce all the configurations in which the mechanism may operate and inclusive of the gyroscopic effect; ii) the reformulation of the coupling theory which allows retrieving the dynamic mass of a microvibration source over a wide range of frequencies and speeds

  1. Global Estimation of Soil Nitrous Oxide Emission Using a Semi-Empirical Model and a Global Dataset

    Science.gov (United States)

    Hashimoto, S.

    2015-12-01

    Nitrous oxide (N2O) flux is one of the major greenhouse gas fluxes from terrestrial ecosystems. N2O is produced as a by-product of the transformations of nitrogen in the soil and is generally released from the soil surface to the atmosphere. The purpose of this study is to provide a data-oriented global estimate of N2O flux from the soil. In this study, a semi-empirical model was developed by modifying a model for soil CO2 flux (Raich et al. 2002). The model consists of the functions of nitrogen, air temperature, and precipitation. The parameters of the functions were determined using a global dataset of N2O emission (Stehfest and Bouwman 2006) through the Bayesian approach. The function of nitrogen is a function of carbon to nitrogen ratio. For agricultural land use, the effect of nitrogen fertilizer was also incorporated in the function of nitrogen. The model was applied at a spatial resolution of 5 min and at a monthly time resolution. Preliminary calculation revealed that the total amount of N2O emission was 10 Tg N yr-1. The upland natural land was the major source of N2O emission, followed by the upland agricultural land. Latitudinally, the flux was high at 30°N-40°N and 10°S-10°N. The major contribution to the peak at 30°N-40°N was by the upland agricultural land and that to the peak around the equator was by the upland natural land. The monthly flux showed a clear seasonality, and it was the highest and lowest in August and February, respectively. The global scale seasonality was mainly contributed by the N2O flux from the upland agricultural land in the northern mid-latitude. This study provides data-oriented spatiotemporal distribution of soil N2O flux, and I hope that these data will be used for a benchmark and constraint of process-based modeling.

  2. A simple semi-empirical approach to model thickness of ash-deposits for different eruption scenarios

    Directory of Open Access Journals (Sweden)

    A. O. González-Mellado

    2010-11-01

    Full Text Available The impact of ash-fall on people, buildings, crops, water resources, and infrastructure depends on several factors such as the thickness of the deposits, grain size distribution and others. Preparedness against tephra falls over large regions around an active volcano requires an understanding of all processes controlling those factors, and a working model capable of predicting at least some of them. However, the complexity of tephra dispersion and sedimentation makes the search of an integral solution an almost unapproachable problem in the absence of highly efficient computing facilities due to the large number of equations and unknown parameters that control the process. An alternative attempt is made here to address the problem of modeling the thickness of ash deposits as a primary impact factor that can be easily communicated to the public and decision-makers. We develop a semi-empirical inversion model to estimate the thickness of non-compacted deposits produced by an explosive eruption around a volcano in the distance range 4–150 km from the eruptive source.

    The model was elaborated from the analysis of the geometric distribution of deposit thickness of 14 world-wide well-documented eruptions. The model was initially developed to depict deposits of potential eruptions of Popocatépetl and Colima volcanoes in México, but it can be applied to any volcano. It has been designed to provide planners and Civil Protection authorities of an accurate perception of the ash-fall deposit thickness that may be expected for different eruption scenarios. The model needs to be fed with a few easy-to-obtain parameters, namely, height of the eruptive column, duration of the explosive phase, and wind speed and direction, and its simplicity allows it to run in any platform, including a personal computers and even a notebook. The results may be represented as tables, two dimensional thickness-distance plots, or isopach maps using any available

  3. Estimation of Aboveground Biomass in Alpine Forests: A Semi-Empirical Approach Considering Canopy Transparency Derived from Airborne LiDAR Data

    Directory of Open Access Journals (Sweden)

    Martin Rutzinger

    2010-12-01

    Full Text Available In this study, a semi-empirical model that was originally developed for stem volume estimation is used for aboveground biomass (AGB estimation of a spruce dominated alpine forest. The reference AGB of the available sample plots is calculated from forest inventory data by means of biomass expansion factors. Furthermore, the semi-empirical model is extended by three different canopy transparency parameters derived from airborne LiDAR data. These parameters have not been considered for stem volume estimation until now and are introduced in order to investigate the behavior of the model concerning AGB estimation. The developed additional input parameters are based on the assumption that transparency of vegetation can be measured by determining the penetration of the laser beams through the canopy. These parameters are calculated for every single point within the 3D point cloud in order to consider the varying properties of the vegetation in an appropriate way. Exploratory Data Analysis (EDA is performed to evaluate the influence of the additional LiDAR derived canopy transparency parameters for AGB estimation. The study is carried out in a 560 km2 alpine area in Austria, where reference forest inventory data and LiDAR data are available. The investigations show that the introduction of the canopy transparency parameters does not change the results significantly according to R2 (R2 = 0.70 to R2 = 0.71 in comparison to the results derived from, the semi-empirical model, which was originally developed for stem volume estimation.

  4. Investigation of 14-15 MeV ( n, t) Reaction Cross-sections by Using New Evaluated Empirical and Semi-empirical Systematic Formulas

    Science.gov (United States)

    Tel, E.; Aydın, A.; Kaplan, A.; Şarer, B.

    2008-09-01

    In the hybrid reactor, tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. Working out the systematics of ( n, t) reaction cross-sections are of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at energies up to 20 MeV. In this study we have investigated asymmetry term effect for the ( n, t) reaction cross-sections at 14-15 neutron incident energy. It has been discussed the odd-even effect and the pairing effect considering binding energy systematic of the nuclear shell model for the new experimental data and new cross-sections formulas ( n, t) reactions developed by Tel et al. We have determined a different parameter groups by the classification of nuclei into even-even, even-odd and odd-even for ( n, t) reactions cross-sections. The obtained empirical and semi-empirical formulas by fitting two parameter for ( n, t) reactions were given. All calculated results have been compared with the experimental data and the other semi-empirical formulas.

  5. Quantitative structure-activity relationship (QSAR) for a series of novel cannabinoid derivatives using descriptors derived from semi-empirical quantum-chemical calculations.

    Science.gov (United States)

    Ferreira, Antonio M; Krishnamurthy, Mathangi; Moore, Bob M; Finkelstein, David; Bashford, Donald

    2009-03-15

    Recent work implicating the cannabinoid receptors in a wide range of human pathologies has intensified the need for reliable QSAR models for drug discovery and lead optimization. Predicting the ligand selectivity of the cannabinoid CB(1) and CB(2) receptors in the absence of generally accepted models for their structures requires a ligand-based approach, which makes such studies ideally suited for quantum-chemical treatments. We present a QSAR model for ligand-receptor interactions based on quantum-chemical descriptors (an eQSAR) obtained from PM3 semi-empirical calculations for a series of phenyl-substituted cannabinoids based on a ligand with known in vivo activity against glioma [Duntsch, C.; Divi, M. K.; Jones, T.; Zhou, Q.; Krishnamurthy, M.; Boehm, P.; Wood, G.; Sills, A.; Moore. B. M., II. J. Neuro-Oncol., 2006, 77, 143] and a set of structurally similar adamantyl-substituted cannabinoids. A good model for CB(2) inhibition (R(2)=0.78) has been developed requiring only four explanatory variables derived from semi-empirical results. The role of the ligand dipole moment is discussed and we propose that the CB(2) binding pocket likely possesses a significant electric field. Describing the affinities with respect to the CB(1) receptor was not possible with the current set of ligands and descriptors, although the attempt highlighted some important points regarding the development of QSAR models.

  6. Semi empirical formula to calculate MSP of relativistic electrons in the range of 940 keV–1020 keV

    Directory of Open Access Journals (Sweden)

    S. Ramesh Babu

    2016-01-01

    Full Text Available A semi empirical formula has been obtained to calculate the Mass stopping power (MSP of relativistic electrons in the energy range of 950 keV–1050 keV, for any material of atomic number or Zeff ranging from 10–82. The MSP of 942 keV and 1016 keV internal conversion electrons of Bi207 are obtained by allowing them to pass through the targets of atomic numbers 13, 29, 47, 50, 79 and 82. The energies of the incident and transmitted electrons are measured using a Si(Li detector coupled to 8 K multi channel analyzer and the MSP has been determined from the measured incident and transmitted energies. The resultant variation of MSP with the atomic number of the material is plotted and best fitted to a first order exponential equation. The results predicted by this semi empirical formula are compared with the NIST-ESTAR database & Batra's formula and found to be in good agreement. Application of this formula to calculate the MSP and effective atomic number of any biological sample or compound is discussed.

  7. Combined semi-empirical screening and design of experiments (DOE) approach to identify candidate formulations of a lyophilized live attenuated tetravalent viral vaccine candidate.

    Science.gov (United States)

    Patel, Ashaben; Erb, Steven M; Strange, Linda; Shukla, Ravi S; Kumru, Ozan S; Smith, Lee; Nelson, Paul; Joshi, Sangeeta B; Livengood, Jill A; Volkin, David B

    2017-05-12

    A combination experimental approach, utilizing semi-empirical excipient screening followed by statistical modeling using design of experiments (DOE), was undertaken to identify stabilizing candidate formulations for a lyophilized live attenuated Flavivirus vaccine candidate. Various potential pharmaceutical compounds used in either marketed or investigative live attenuated viral vaccine formulations were first identified. The ability of additives from different categories of excipients, either alone or in combination, were then evaluated for their ability to stabilize virus against freeze-thaw, freeze-drying, and accelerated storage (25°C) stresses by measuring infectious virus titer. An exploratory data analysis and predictive DOE modeling approach was subsequently undertaken to gain a better understanding of the interplay between the key excipients and stability of virus as well as to determine which combinations were interacting to improve virus stability. The lead excipient combinations were identified and tested for stabilizing effects using a tetravalent mixture of viruses in accelerated and real time (2-8°C) stability studies. This work demonstrates the utility of combining semi-empirical excipient screening and DOE experimental design strategies in the formulation development of lyophilized live attenuated viral vaccine candidates. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Determination of the solvent density profiles across mesopores of silica-C18 bonded phases in contact with acetonitrile/water mixtures: A semi-empirical approach.

    Science.gov (United States)

    Gritti, Fabrice

    2015-09-04

    The local volume fractions of water, acetonitrile, and C18-bonded chains across the 96Åmesopores of 5μm Symmetry particles were determined semi-empirically. The semi-empirical approach was based on previous molecular dynamics studies, which provided relevant mathematical expressions for the density profiles of C18 chains and water molecules, and on minor disturbance experiments, which measured the excess amount of acetonitrile adsorbed in the pores of Symmetry-C18 particles. The pore walls of the Symmetry-C18 material were in thermodynamic equilibrium with a series of binary mixtures of water and acetonitrile. The results show that C18 chains are mostly solvated by acetonitrile molecules, water is excluded from the C18-bonded layer, and acetonitrile concentrates across a 15-25Åthick interface region between the C18 layer and the bulk phase. These actual density profiles are expected to have a direct impact on the retention behaviour of charged, polar, and neutral analytes in RPLC. They also provide clues to predict the local mobility of analytes inside the pores and a sound physico-chemical description of the phenomenon of surface diffusion observed in RPLC. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. A semi-empirical model for the complete orientation dependence of the growth rate for vapor phase epitaxy - Chloride VPE of GaAs

    Science.gov (United States)

    Seidel-Salinas, L. K.; Jones, S. H.; Duva, J. M.

    1992-01-01

    A semi-empirical model has been developed to determine the complete crystallographic orientation dependence of the growth rate for vapor phase epitaxy (VPE). Previous researchers have been able to determine this dependence for a limited range of orientations; however, our model yields relative growth rate information for any orientation. This model for diamond and zincblende structure materials is based on experimental growth rate data, gas phase diffusion, and surface reactions. Data for GaAs chloride VPE is used to illustrate the model. The resulting growth rate polar diagrams are used in conjunction with Wulff constructions to simulate epitaxial layer shapes as grown on patterned substrates. In general, this model can be applied to a variety of materials and vapor phase epitaxy systems.

  10. Semi-empirical chemical model for indirect advanced oxidation of Acid Orange 7 using an unmodified carbon fabric cathode for H2O2 production in an electrochemical reactor.

    Science.gov (United States)

    Ramírez, B; Rondán, V; Ortiz-Hernández, L; Silva-Martínez, S; Alvarez-Gallegos, A

    2016-04-15

    A commercial Unidirectional Carbon Fabric piece was used to design an electrode for the cathodic O2 reduction reaction in a divided (by a Nafion(®) 117 membrane) parallel plate reactor. The anode was a commercial stainless steel mesh. Under this approach it is feasible to produce H2O2 at low energy (2.08 kWh kg(-1) H2O2) in low ionic acidic medium. In the catholyte side the H2O2 can be activated with Fe(2+) to develop the Fenton reagent. It was found that Acid Orange 7 (AO7) indirect oxidation (in the concentration range of 0.12-0.24 mM) by Fenton chemistry follows a first order kinetic equation. The energy required for 0.24 mM AO7 degradation is 1.04 kWhm(-3). From each experimental AO7 oxidation the main parameters (a, mM and k, min(-1)) of the first order kinetic equation are obtained. These parameters can be correlated with AO7 concentration in the concentration range studied. Based on this method a semi-empirical chemical model was developed to predict the AO7 abatement, by means of Fenton chemistry. Good AO7 oxidation predictions can be made in the concentration range studied. A detailed discussion of the energy required for oxidizing AO7 and the accuracy of the chemical model to predict its oxidation is included in this paper. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. A semi-empirical approximation of static hysteresis for high flux densities in highly grain-oriented silicon iron

    Science.gov (United States)

    Carrander, C.; Engdahl, G.

    2017-10-01

    In calculations and simulations regarding magnetic materials, it is important to have a have an accurate model of the hysteresis loop. The major loop, in particular, is used in many simulations. However, it is generally not possible to measure the true major loop, and it must therefore be approximated using a minor loop. There are several methods available for approximating magnetization curves, but they are primarily designed for paramagnetic materials, and are poorly suited to the highly grain-oriented steels used in modern transformers. Therefore, we propose two expressions for approximating the magnetization curves of grain-oriented silicon-iron steels. Both methods give close agreement with measurements and can be extrapolated to in order to describe the major loop.

  12. The semi-empirical tight-binding model for carbon allotropes “between diamond and graphite”

    Energy Technology Data Exchange (ETDEWEB)

    Lytovchenko, V.; Kurchak, A.; Strikha, M., E-mail: maksym-strikha@hotmail.com [Institute of Semiconductor Physics, NAS of Ukraine, Pr. Nauky 41, Kyiv 03028 (Ukraine)

    2014-06-28

    The new carbon allotropes “between diamond and graphite” have come under intensive examination during the last decade due to their numerous technical applications. The modification of energy gap in thin films of these allotropes was studied experimentally using optical methods. The proposed simple model of carbon clusters with variable lengths of chemical bonds allows us to imitate the transfer from diamond and diamond-like to graphite-like structures, as well as the corresponding modification of hybridization sp{sup 3}/sp{sup 2} for diamond-like and sp{sub z} for graphite-like phases. This enables us to estimate various allotropes parameters, like the gap E{sub g}, energies of valence E{sub v}, and conduction E{sub c} band edges, and the value of electronic affinity, i.e., optical work function X, which are all of practical importance. The obtained estimations correspond to the experimental data.

  13. The Dependence of Convective Core Overshooting on Stellar Mass: A Semi-empirical Determination Using the Diffusive Approach with Two Different Element Mixtures

    Science.gov (United States)

    Claret, Antonio; Torres, Guillermo

    2017-11-01

    Convective core overshooting has a strong influence on the evolution of stars of moderate and high mass. Studies of double-lined eclipsing binaries and stellar oscillations have renewed interest in the possible dependence of overshooting on stellar mass, which has been poorly constrained by observations so far. Here, we have used a sample of 29 well-studied double-lined eclipsing binaries in key locations of the H–R diagram to establish the explicit dependence of {f}{ov} on mass, where {f}{ov} is the free parameter in the diffusive approximation to overshooting. Measurements of the masses, radii, and temperatures of the binary components were compared against stellar evolution calculations based on the MESA code to infer semi-empirical values of {f}{ov} for each component. We find a clear mass-dependence such that {f}{ov} rises sharply from zero in the range 1.2{--}2.0 {M}ȯ , and levels off thereafter up to the 4.4 {M}ȯ limit of our sample. Tests with two different element mixtures indicate the trend is the same, and we find it to also be qualitatively similar to the one established in our previous study with the classical step-function implementation of overshooting characterized by the free parameter {α }{ov}. Based on these measurements, we infer an approximate relationship between the two overshooting parameters of {α }{ov}/{f}{ov}=11.36+/- 0.22, with a possible dependence on stellar properties.

  14. Determination of Equations of State for AlF3 and AlI3: Semi-empirical Modeling of Extreme Condition Halide Chemistry

    Science.gov (United States)

    Zaug, Joseph; Stavrou, Elissaios; Bastea, Sorin; Goncharov, Alexander; Crowhurst, Jonathon; Roberts, Sarah; Plaue, Jonathan; Carter, Jeffrey; Armstrong, Michael

    2013-06-01

    Pressure dependent angle-dispersive x-ray powder diffraction measurements of alpha-phase aluminum trifluoride (alpha-AlF3) and separately, aluminum triiodide (AlI3) were conducted using a diamond-anvil cell. Results at 295 K extend to 50 GPa. The equations of state of AlF3 and AlI3 were determined through refinements of collected x-ray patterns. The respective bulk moduli and corresponding pressure derivatives using multiple orders of the Birch-Murngahan, Ff, and Gg EoS models will be discussed. Aluminum trifluoride exhibits no pressure induced structural phase transition while the triiodide data reveal a second-order iso-structural rearrangement: Applied stress transformed a monoclinicly distorted face centered cubic (FCC) structure into a perfect FCC structure. Results from semi-empirical thermochemical computations of energetic materials formulated with fluorine containing reactants will be presented. This work was performed under the auspices of the U.S. Department of Energy jointly by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  15. Measurement and correlation study of silymarin solubility in supercritical carbon dioxide with and without a cosolvent using semi-empirical models and back-propagation artificial neural networks

    Directory of Open Access Journals (Sweden)

    Gang Yang

    2017-09-01

    Full Text Available The solubility data of compounds in supercritical fluids and the correlation between the experimental solubility data and predicted solubility data are crucial to the development of supercritical technologies. In the present work, the solubility data of silymarin (SM in both pure supercritical carbon dioxide (SCCO2 and SCCO2 with added cosolvent was measured at temperatures ranging from 308 to 338 K and pressures from 8 to 22 MPa. The experimental data were fit with three semi-empirical density-based models (Chrastil, Bartle and Mendez-Santiago and Teja models and a back-propagation artificial neural networks (BPANN model. Interaction parameters for the models were obtained and the percentage of average absolute relative deviation (AARD% in each calculation was determined. The correlation results were in good agreement with the experimental data. A comparison among the four models revealed that the experimental solubility data were more fit with the BPANN model with AARDs ranging from 1.14% to 2.15% for silymarin in pure SCCO2 and with added cosolvent. The results provide fundamental data for designing the extraction of SM or the preparation of its particle using SCCO2 techniques.

  16. Semi-empirical simulation of thermoluminescent response under different filter geometries; Simulacao semi-empirica da resposta termoluminescente sob diferentes geometrias de filtro

    Energy Technology Data Exchange (ETDEWEB)

    Shammas, Gabriel Issa Jabra

    2006-07-01

    Many thermoluminescent materials has been developed and used for photon personal dosimetry but no one has all desired characteristics alone. These characteristics include robustness, high sensitivity, energy photon independence, large range of photon energy detection, good reproducibility, small fading and simple glow curve with peaks above 150 deg C. Calcium Sulfate Dysprosium doped (CaSO{sub 4}:Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF{sub 2}). These phosphor advantages begin to be more required and its disadvantages have became more apparent, in a global market more and more competitive. These phosphors are used in environmental and area monitoring, once they present more sensibility than other phosphors, like LiF:Mg. Theirs mainly disadvantage is a strong energetic dependence response, which must be corrected for theirs application in the field, where photon radiation is unknown a priori. An interesting way do make this correction in orthogonal incidence of the radiation on the phosphor is to interject a plane leaked filter between the beam and the phosphor. In order to reduce the energetic dependence on any incidence angle, reducing the field dose measurement uncertainty too, this work presents a simulation study on spherical filter geometries. It was simulated photon irradiations with Gamma rays of {sup 60}Co and x-rays of 33; 48 and 118 keV, on many incidence angles from zero to ninety degrees. These semi-empirical computational simulations using finite differences in three dimensions were done in spherical coordinates. The results pointed out the best filter thicknesses and widths, in order to optimize the correction on energetic dependence. (author)

  17. New Evaluated Semi-Empirical Formula Using Optical Model for 14-15 MeV ( n, t) Reaction Cross Sections

    Science.gov (United States)

    Tel, E.; Durgu, C.; Aydın, A.; Bölükdemir, M. H.; Kaplan, A.; Okuducu, Ş.

    2009-12-01

    In the next century the world will face the need for new energy sources. Nuclear fusion can be one of the most attractive sources of energy from the viewpoint of safety and minimal environmental impact. Fusion will not produce CO2 or SO2 and thus will not contribute to global warming or acid rain. Achieving acceptable performance for a fusion power system in the areas of economics, safety and environmental acceptability, is critically dependent on performance of the blanket and diverter systems which are the primary heat recovery, plasma purification, and tritium breeding systems. Tritium self-sufficiency must be maintained for a commercial power plant. The hybrid reactor is a combination of the fusion and fission processes. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So working out the systematics of ( n, t) reaction cross-sections are of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at energies up to 20 MeV. In this study, we have calculated non-elastic cross-sections by using optical model for ( n, t) reactions at 14-15 MeV energy. We have investigated the excitation function character and reaction Q-values depending on the asymmetry term effect for the ( n, t) reaction cross-sections. We have obtained new coefficients for the ( n, t) reaction cross-sections. We have suggested semi-empirical formulas including optical model nonelastic effects by fitting two parameters for the ( n, t) reaction cross-sections at 14-15 MeV. We have discussed the odd-even effect and the pairing effect considering binding energy systematic of the nuclear shell model for the new experimental data and new cross-sections formulas ( n, t) reactions developed by Tel et al. We have determined a different parameter groups by the classification of nuclei into even-even, even-odd and odd-even for ( n, t) reactions cross-sections. The obtained cross-section formulas

  18. Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

    Science.gov (United States)

    Torrent, Maricel; Vreven, Thom; Musaev, Djamaladdin G; Morokuma, Keiji; Farkas, Odön; Schlegel, H Bernhard

    2002-01-16

    As the first application of our recently developed ONIOM2(QM:MM) and ONIOM3(QM:QM:MM) codes to the metalloenzymes with a large number of protein residues, two members of the non-heme protein family, methane monooxygenause and ribonucleotide reductase, have been chosen. The "active-site + four alpha-helical fragments" model was adopted which includes about 1000 atoms from 62 residues around the Fe-centered spheres. Comparison of the active-site geometries of MMOH and R2 units optimized with this model with those obtained with the "active site only" (with only 39-46 atoms) model and the X-ray results clearly demonstrates the crucial role of the active site-protein interaction in the enzymatic activities.

  19. A Computational Study of the Tensile and Compressive Properties of Ordered Polymers via the Austin Model 1 (AM1) Semi-Empirical Molecular Orbital Method

    Science.gov (United States)

    1988-10-01

    by the facility with which it may be submitted to calculation (1]. Adolphe Quetelet 1796-1874 Adolphe Quetelet’s words turned out to be prophetic...modeling of polymer solutions with computational chemistry techniques is still in the future. REFERENCES 1. A. Quetelet , Instructions Populaires sur le

  20. Quantitative Structure-Cytotoxicity Relationship of Bioactive Heterocycles by the Semi-empirical Molecular Orbital Method with the Concept of Absolute Hardness

    Science.gov (United States)

    Ishihara, Mariko; Sakagami, Hiroshi; Kawase, Masami; Motohashi, Noboru

    The relationship between the cytotoxicity of N-heterocycles (13 4-trifluoromethylimidazole, 15 phenoxazine and 12 5-trifluoromethyloxazole derivatives), O-heterocycles (11 3-formylchromone and 20 coumarin derivatives) and seven vitamin K2 derivatives against eight tumor cell lines (HSC-2, HSC-3, HSC-4, T98G, HSG, HepG2, HL-60, MT-4) and a maximum of 15 chemical descriptors was investigated using CAChe Worksystem 4.9 project reader. After determination of the conformation of these compounds and approximation to the molecular form present in vivo (biomimetic) by CONFLEX5, the most stable structure was determined by CAChe Worksystem 4.9 MOPAC (PM3). The present study demonstrates the best relationship between the cytotoxic activity and molecular shape or molecular weight of these compounds. Their biological activities can be estimated by hardness and softness, and by using η-χ activity diagrams.

  1. Semi-empirical long-term cycle life model coupled with an electrolyte depletion function for large-format graphite/LiFePO4 lithium-ion batteries

    Science.gov (United States)

    Park, Joonam; Appiah, Williams Agyei; Byun, Seoungwoo; Jin, Dahee; Ryou, Myung-Hyun; Lee, Yong Min

    2017-10-01

    To overcome the limitation of simple empirical cycle life models based on only equivalent circuits, we attempt to couple a conventional empirical capacity loss model with Newman's porous composite electrode model, which contains both electrochemical reaction kinetics and material/charge balances. In addition, an electrolyte depletion function is newly introduced to simulate a sudden capacity drop at the end of cycling, which is frequently observed in real lithium-ion batteries (LIBs). When simulated electrochemical properties are compared with experimental data obtained with 20 Ah-level graphite/LiFePO4 LIB cells, our semi-empirical model is sufficiently accurate to predict a voltage profile having a low standard deviation of 0.0035 V, even at 5C. Additionally, our model can provide broad cycle life color maps under different c-rate and depth-of-discharge operating conditions. Thus, this semi-empirical model with an electrolyte depletion function will be a promising platform to predict long-term cycle lives of large-format LIB cells under various operating conditions.

  2. Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene in solution phase

    Science.gov (United States)

    Ohta, Ayumi; Kobayashi, Osamu; Danielache, Sebastian O.; Nanbu, Shinkoh

    2017-03-01

    The ultra-fast photoisomerization reactions between 1,3-cyclohexadiene (CHD) and 1,3,5-cis-hexatriene (HT) in both hexane and ethanol solvents were revealed by nonadiabatic ab initio molecular dynamics (AI-MD) with a particle-mesh Ewald summation method and our Own N-layered Integrated molecular Orbital and molecular Mechanics model (PME-ONIOM) scheme. Zhu-Nakamura version trajectory surface hopping method (ZN-TSH) was employed to treat the ultra-fast nonadiabatic decaying process. The results for hexane and ethanol simulations reasonably agree with experimental data. The high nonpolar-nonpolar affinity between CHD and the solvent was observed in hexane solvent, which definitely affected the excited state lifetimes, the product branching ratio of CHD:HT, and solute (CHD) dynamics. In ethanol solvent, however, the CHD solute was isomerized in the solvent cage caused by the first solvation shell. The photochemical dynamics in ethanol solvent results in the similar property to the process appeared in vacuo (isolated CHD dynamics).

  3. A two-layer ONIOM study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite.

    Science.gov (United States)

    Sun, Yingxin; Mao, Xinfeng; Pei, Supeng

    2016-02-01

    A two-layer ONIOM study on the hydrodesulfurization mechanism of thiophene in H-FAU and M-FAU (M = Li(+), Na(+), and K(+)) has been carried out. The calculated results reveal that in H-FAU, for a unimolecular mechanism, the rate-determining step is hydrogenation of alkoxide intermediate. The assistance of H2O and H2S molecules does not reduce the difficulty of the C-S bond cracking step more effectively. A bimolecular hydrodesulfurization mechanism is more favorable due to the lower activation barriers. The rate-determining step is the formation of 2-methylthiophene, not the C-S bond cracking of thiophene. Moreover, the ring opening of thiophene is much easier to occur than the desulfurization step. A careful analysis of energetics indicates that H2S, propene, and methyl thiophene are the major products for the hydrodesulfurization process of thiophene over H-FAU zeolite, in good agreement with experimental findings. In M-FAU zeolites, both unimolecular and bimolecular cracking processes are difficult to occur because of the high energy barriers. Compared to the case on H-FAU, the metal cations on M-FAU increase the difficulty of occurrence of bimolecular polymerization and subsequent C-S bond cracking steps. Graphical abstract Hydrodesulfurization process of thiophene can take place in H-FAU zeolite. Two different mechanisms, unimolecular and bimolecular ones, have been proposed and evaluated in detail. The bimolecular mechanism is more favorable due to lower activation barrier as described in the picture above. Our calculated data indicate that H2S, propene, and methylthiophene are the major products, in good agreement with experimental observations. The effect of metal cations on the reaction mechanism is also investigated in this work.

  4. An ONIOM study of the spin density distribution of the QA site plastosemiquinone in the photosystem II reaction center.

    Science.gov (United States)

    Lin, Tzu-Jen; O'Malley, Patrick J

    2011-04-14

    ONIOM (QM/MM) calculations are used to calculate the spin density distribution for the plastosemiquinone anion radical in the Q(A) binding site of photosystem II. A number of models are examined that explore the effect of iron depletion on the Q(A) site semiquinone spin density distribution and resultant hyperfine couplings. For a model system with a divalent metal ion in the nonheme site the calculated spin density in the Q(A) site model suggests that differential hydrogen-bonding strength to the O1 and O4 oxygen atoms of the radical results in an asymmetric spin density distribution in the semiquinone anion free radical form. The hydrogen bond to the proximal O1 atom is significantly stronger. This is similar to the situation shown to exist previously in the bacterial reaction center of Rba sphaeroides. Various models of depleted nonheme site metal show the profound effect that the presence of a divalent ion in this site has on the spin density distribution of the Q(A) site semiquinone. The variation in calculated spin density distribution of the Q(A) site plastosemiquinone as a function of the occupancy of the nonheme site needs to be taken into account in the interpretation of experimental paramagnetic resonance data. For Type II reaction centers a major role for Fe(2+) in the nonheme site may be the raising of the redox potential of the Q(A)/Q(A)(-) couple to ensure that electron transfer from the (bacterio)pheophytin anion free radical occurs at a sufficient rate to compete with wasteful back-reactions.

  5. Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

    Directory of Open Access Journals (Sweden)

    Seif-Eddeen K. Fateen

    2013-03-01

    Full Text Available Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

  6. Force limited random vibration testing: the computation of the semi-empirical constant $C(2) $ C 2 for a real test article and unknown supporting structure

    Science.gov (United States)

    Wijker, J. J.; Ellenbroek, M. H. M.; Boer, A. de

    2015-09-01

    To prevent over-testing of the test-item during random vibration testing Scharton proposed and discussed the force limited random vibration testing (FLVT) in a number of publications. Besides the random vibration specification, the total mass and the turn-over frequency of the test article (load), C^2 is a very important parameter for FLVT. A number of computational methods to estimate C^2 are described in the literature, i.e. the simple and the complex two degree of freedom system, STDFS and CTDFS, respectively. The motivation of this work is to evaluate the method for the computation of a realistic value of C^2 to perform a representative random vibration test based on force limitation, when the description of the supporting structure (source) is more or less unknown. Marchand discussed the formal description of obtaining C^2, using the maximum PSD of the acceleration and maximum PSD of the force, both at the interface between test article and supporting structure. Stevens presented the coupled systems modal approach (CSMA), where simplified asparagus patch models (parallel-oscillator representation) of load and source are connected. The asparagus patch model consists of modal effective masses and spring stiffnesses associated with the natural frequencies. When the random acceleration vibration specification is given the CSMA method is suitable to compute the value of the parameter C^2. When no mathematical model of the source can be made available, estimations of the value C^2 can be find in literature. In this paper a probabilistic mathematical representation of the unknown source is proposed, such that the asparagus patch model of the source can be approximated. The chosen probabilistic design parameters have a uniform distribution. The computation of the value C^2 can be done in conjunction with the CSMA method, knowing the apparent mass of the load and the random acceleration specification at the interface between load and source, respectively. Data of two

  7. A Semi-Empirical Excess Pressure Equation for CO{sub 2}-H{sub 2}O fluids at 400 C, 0--400 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Blencoe, J.G.; Anovitz, L.M.; Singh, J.

    1999-09-12

    Highly accurate and precise density data for CO{sub 2}-H{sub 2}O mixtures at 400 C 10-400 MPa, were used to develop a modified, B-truncated virial equation for excess pressure (P{sup ex}). This function and empirical equations of state for H{sub 2}O and CO{sub 2} accurately represent the experimentally determined densities, and interpolate smoothly between data points. Integrating the P{sub ex} expression with respect to molar volume yields an equation for excess Helmholta free energy, which can be used to calculate other excess properties of interest. The P{sup ex} modeling method has important advantages over more conventional, alternative approaches.

  8. DFT and ONIOM(DFT:MM) studies on Co-C bond cleavage and hydrogen transfer in B12-dependent methylmalonyl-CoA mutase. Stepwise or concerted mechanism?

    Science.gov (United States)

    Li, Xin; Chung, Lung Wa; Paneth, Piotr; Morokuma, Keiji

    2009-04-15

    The considerable protein effect on the homolytic Co-C bond cleavage to form the 5'-deoxyadenosyl (Ado) radical and cob(II)alamin and the subsequent hydrogen transfer from the methylmalonyl-CoA substrate to the Ado radical in the methylmalonyl-CoA mutase (MMCM) have been extensively studied by DFT and ONIOM(DFT/MM) methods. Several quantum models have been used to systematically study the protein effect. The calculations have shown that the Co-C bond dissociation energy is very much reduced in the protein, compared to that in the gas phase. The large protein effect can be decomposed into the cage effect, the effect of coenzyme geometrical distortion, and the protein MM effect. The largest contributor is the MM effect, which mainly consists of the interaction of the QM part of the coenzyme with the MM part of the coenzyme and the surrounding residues. In particular, Glu370 plays an important role in the Co-C bond cleavage process. These effects tremendously enhance the stability of the Co-C bond cleavage state in the protein. The initial Co-C bond cleavage and the subsequent hydrogen transfer were found to occur in a stepwise manner in the protein, although the concerted pathway for the Co-C bond cleavage coupled with the hydrogen transfer is more favored in the gas phase. The assumed concerted transition state in the protein has more deformation of the coenzyme and the substrate and has less interaction with the protein than the stepwise route. Key factors and residues in promoting the enzymatic reaction rate have been discussed in detail.

  9. Semi-empirical crack tip analysis

    Science.gov (United States)

    Chudnovsky, A.; Ben Ouezdon, M.

    1988-01-01

    Experimentally observed crack opening displacements are employed as the solution of the multiple crack interaction problem. Then the near and far fields are reconstructed analytically by means of the double layer potential technqiue. Evaluation of the effective stress intensity factor resulting from the interaction of the main crack and its surrounding crazes in addition to the remotely applied load is presented as an illustrative example. It is shown that crazing (as well as microcracking) may constitute an alternative mechanism to Dugdale-Berenblatt models responsible for the cancellation of the singularity at the crack tip.

  10. Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.

    Science.gov (United States)

    Balamurugan, Kanagasabai; Baskar, Prathab; Kumar, Ravva Mahesh; Das, Sumitesh; Subramanian, Venkatesan

    2014-11-28

    The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) and water molecules. The MD simulation reveals the dispersion of functionalized carbon nanotubes and the prevention of aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) and atomic radial distribution function (ARDF) calculations illustrate the extent of interaction of -OH and -COOH functionalized CNTs with water molecules and the non-functionalized CNT surface with EG. As the presence of the number of functionalized nanotubes increases, enhancement in the propensity for the interaction with water molecules can be observed. However, the same trend decreases for the interaction of EG molecules. In addition, the ONIOM (M06-2X/6-31+G**:AM1) calculations have also been carried out on model systems to quantitatively determine the interaction energy (IE). It is found from these calculations that the relative enhancement in the interaction of water molecules with functionalized CNTs is highly favorable when compared to the interaction of EG.

  11. Residue Specific Interaction of an Unfolded Protein with Solvents in Mixed Water-Ethanol Solutions: A Combined Molecular Dynamics and ONIOM Study.

    Science.gov (United States)

    Mohanta, Dayanidhi; Santra, Santanu; Reddy, G Naaresh; Giri, Santanab; Jana, Madhurima

    2017-08-17

    The molecular mechanism of ethanol governed unfolding of an enzymatic protein, chymotrypsin inhibitor 2 (CI2), in water-ethanol mixed solutions has been studied by using combined molecular dynamics simulations and ONIOM study. The residue specific solvation of the unfolded protein and the interactions between the individual amino acid residues of the protein with ethanol as well as water have been investigated. The results are compared with that obtained from the folded state of the protein. Further, emphasis has been given to explore the residue's preferential site of attraction toward the nature of the solvents. The heterogeneous structuring of water and ethanol around the hydrophobic and hydrophilic surfaces of the protein is found to correlate well with their available surface areas to the solvents. Both hydrophobic and hydrophilic interactions are found to have important contributions in rupturing protein's secondary structural segments. Further, residue-water as well as residue-ethanol binding energies show significant involvement of the hydrogen bonding environment in the unfolding process; particularly, residue-water hydrogen bonds are found to play an indispensable role.

  12. An experimental method for validating compressor valve vibration theory

    NARCIS (Netherlands)

    Habing, R.A.; Peters, M.C.A.M.

    2006-01-01

    This paper presents an experimental method for validating traditional compressor valve theory for unsteady flow conditions. Traditional valve theory considers the flow force acting on the plate and the flow rate as quasi-steady variables. These variables are related via semi-empirical coefficients

  13. Semi-empirical model for estimating molar fraction of syngas ...

    African Journals Online (AJOL)

    To optimize the efficiency of the wood gasification, tar which limits the use of syngas in thermal engines must be reduced. The quantity, quality and composition of syngas produced after thermal cracking of tar were analysed, and mathematical equations formulated based on Newton's bivariate polynomial interpolation were ...

  14. Semi-Empiric Algorithm for Assessment of the Vehicle Mobility

    Directory of Open Access Journals (Sweden)

    Ticusor CIOBOTARU

    2009-12-01

    Full Text Available The mobility of military vehicles plays a key role in operation. The ability to reach the desired area in war theatre represents the most important condition for a successful accomplishment of the mission for military vehicles. The off-road vehicles face a broad spectrum of terrains to cross. These terrains differ by geometry and the soil characteristics.NATO References Mobility Model (NRMM software is based on empirical relationship between the terrain characteristics, running conditions and vehicles design. The paper presents the main results of a comparative mobility analysis for M1 and HMMWV vehicles obtained using NRMM.

  15. Semi-empirical system scaling rules for DWDM system design.

    Science.gov (United States)

    DeMuth, Brian; Frankel, Michael Y; Pelekhaty, Vladimir

    2012-01-30

    Recently, several theoretical papers have derived relationships for fiber-optic transmission system performance in terms of associated physical layer parameters. At the same time, a large number of detailed experiments have been and continue being performed that demonstrate increasing capacities and unregenerated reach. We use this wealth of experimental data to validate the aforementioned relationships, and to propose a set of simple scaling rules for performance. We find that, despite substantial differences in experimental configurations, overall performance in terms of spectral efficiency and unregenerated reach is well explained by scaling rules. These scaling rules will be useful to carriers seeking to understand what they should expect to see in terms of network performance using deployed or easily accessible technology, which may be radically different from hero experiment results. These rules will also be useful to design engineers seeking cost effective tradeoffs to achieving higher performance using realistic upgrade strategies, and what might be encountered as a fundamental limit.

  16. Semi-empirical software for the aluminothermic and carbothermic reactions

    Directory of Open Access Journals (Sweden)

    Milorad Gavrilovski

    2014-09-01

    Full Text Available Understanding the reaction thermochemistry as well as formatting the empirical data about element distribution in gas-metal-slag phases is essential for creating a good model for aluminothermic and carbothermic reaction. In this paper modeling of material and energy balance of these reactions is described with the algorithm. The software, based on this model is basically made for production of high purity ferro alloys through aluminothermic process and then extended for some carbothermic process. Model validation is demonstrated with production of FeTi, FeW, FeB and FeMo in aluminothermic and reduction of mill scale, pyrite cinders and magnetite fines in carbothermic process.

  17. A Semi-Empirical Low-Latitude Ionospheric Model

    Science.gov (United States)

    1988-10-06

    13, taken from the paper by Anderson and Klobuchar [1983], shows the large day- to-day variation in TEC at Ascension Island for the 10 a month of...September 1979. Often the premidnight maximum in TEC is greater than the daytime maxi- mum value. Anderson and Klobuchar found that the 0 strength of the... Klobuchar et al., 1977]. The con- 00 12 24 tour shapes are very similar; however, the observed LOCAL TIME (hrs) magnitudes are higher during solar

  18. Semi-empirical software for the aluminothermic and carbothermic reactions

    OpenAIRE

    Milorad Gavrilovski; Vaso Manojlović; Željko Kamberović; Marija Korać; Miroslav Sokić

    2014-01-01

    Understanding the reaction thermochemistry as well as formatting the empirical data about element distribution in gas-metal-slag phases is essential for creating a good model for aluminothermic and carbothermic reaction. In this paper modeling of material and energy balance of these reactions is described with the algorithm. The software, based on this model is basically made for production of high purity ferro alloys through aluminothermic process and then extended for some carbothermic proc...

  19. Semi-Empirical Models for Buoyancy-Driven Ventilation

    DEFF Research Database (Denmark)

    Terpager Andersen, Karl

    2015-01-01

    A literature study is presented on the theories and models dealing with buoyancy-driven ventilation in rooms. The models are categorised into four types according to how the physical process is conceived: column model, fan model, neutral plane model and pressure model. These models are analysed...

  20. Parameters in semi-empirical theories of alloy phase formation

    Energy Technology Data Exchange (ETDEWEB)

    Bennett, L H; Watson, R E

    1979-01-01

    Many theories of alloy solubility, structural stability of compounds, and heats of formation in alloying rely on parameters such as valence, size or electronegativity for their predictions. Nature, of course, requires only one parameter, the nuclear charge to completely specify all the electronic properties of the elements. Thus, the atomic parameters are, of necessity, initimately connected with one another. This presentation reviews the physical origins of some of the more popular parameters used. The relaionship of the different electronegativity scales to each other, and the relationship of electronegativity to other parameters such as atomic size are emphasized. Structural stability maps employing electronegativity and some other parameters are shown for intermetallic compounds formed from different classes of elements: main group-main group, transition metal-main group, and transition metal-transition metal.

  1. Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.

    Science.gov (United States)

    Christensen, Anders S; Steinmann, Casper; Fedorov, Dmitri G; Jensen, Jan H

    2014-01-01

    The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.

  2. Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.

    Directory of Open Access Journals (Sweden)

    Anders S Christensen

    Full Text Available The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.

  3. Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available We extend the Effective Fragment Molecular Orbital (EFMO method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We determine the reaction barrier of chorismate mutase to be [Formula: see text] kcal mol(-1 for MP2/cc-pVDZ and [Formula: see text] for MP2/cc-pVTZ in an ONIOM approach using EFMO-RHF/6-31G(d for the high and low layers, respectively.

  4. Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

    Science.gov (United States)

    Steinmann, Casper; Fedorov, Dmitri G.; Jensen, Jan H.

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We determine the reaction barrier of chorismate mutase to be kcal mol−1 for MP2/cc-pVDZ and for MP2/cc-pVTZ in an ONIOM approach using EFMO-RHF/6-31G(d) for the high and low layers, respectively. PMID:23593259

  5. Recent Progress in Treating Protein–Ligand Interactions with Quantum-Mechanical Methods

    Directory of Open Access Journals (Sweden)

    Nusret Duygu Yilmazer

    2016-05-01

    Full Text Available We review the first successes and failures of a “new wave” of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of “enhanced”, dispersion (D, and/or hydrogen-bond (H corrected density functional theory (DFT or semi-empirical quantum mechanical (SQM methods, in combination with ensemble weighting techniques of some form to capture entropic effects. Benchmark and model system calculations in comparison to high-level theoretical as well as experimental references have shown that both DFT-D (dispersion-corrected density functional theory and SQM-DH (dispersion and hydrogen bond-corrected semi-empirical quantum mechanical perform much more accurately than older DFT and SQM approaches and also standard docking methods. In addition, DFT-D might soon become and SQM-DH already is fast enough to compute a large number of binding modes of comparably large protein/ligand complexes, thus allowing for a more accurate assessment of entropic effects.

  6. Comportamento da dose glandular versus contraste do objeto em mamografia: determinação de formalismo semi-empírico para diferentes combinações alvo-filtro Behavior of subject contrast versus glandular dose in mammography: determination of a semi-empirical formalism for different target-filter combinations

    Directory of Open Access Journals (Sweden)

    Gabriela Hoff

    2006-06-01

    Full Text Available OBJETIVO: Verificar o efeito da mudança no contraste do objeto, tempo de exposição e dose de radiação quando diferentes espessuras de filtração de molibdênio (Mo e ródio (Rh são empregadas em mamógrafos. MATERIAIS E MÉTODOS: Realizaram-se medidas da exposição na entrada da pele com uma câmara de ionização para diferentes espessuras para os filtros de Mo e Rh. Para determinar a dose glandular média foi utilizado simulador de BR12 (50% tecido adiposo e 50% tecido glandular de diferentes espessuras (4 cm e 8 cm. Energias na faixa de 24 kVp a 34 kVp foram empregadas e filmes Kodak MinR 2000 foram utilizados. RESULTADOS: Os resultados evidenciaram dados de contraste do objeto, dose glandular e tempo de exposição para diferentes espessuras de filtros adicionais e diferentes tensões. Esses dados indicaram aumento nos valores de contraste do objeto e tempo de exposição, com o aumento da espessura dos filtros. A dose glandular apresentou comportamento com diferentes tendências para cada caso analisado. Equações foram definidas para possibilitar a estimativa do contraste do objeto, dose glandular e tempo de exposição para os casos estudados. CONCLUSÃO: Os resultados possibilitaram a estimativa de equações que auxiliam na verificação do comportamento do contraste do objeto e da dose glandular para simuladores com espessura de 4 cm e 8 cm e para os filtros de Rh e Mo. Dessa forma, torna-se possível estimar a figura de mérito (razão entre o contraste do objeto e a dose glandular, podendo auxiliar na análise da relação risco-benefício dos casos estudados.OBJECTIVE: Our purpose was to verify the effect of changes in subject contrast, exposure time and radiation dose when different thicknesses of molybdenum (Mo and rhodium (Rh filters are used in mammography equipments. MATERIALS AND METHODS: Entrance skin exposure measurements were performed with an ionization chamber for different thicknesses of Mo and Rh filters

  7. Theoretical and experimental physical methods of neutron-capture therapy

    Science.gov (United States)

    Borisov, G. I.

    2011-09-01

    This review is based to a substantial degree on our priority developments and research at the IR-8 reactor of the Russian Research Centre Kurchatov Institute. New theoretical and experimental methods of neutron-capture therapy are developed and applied in practice; these are: A general analytical and semi-empiric theory of neutron-capture therapy (NCT) based on classical neutron physics and its main sections (elementary theories of moderation, diffuse, reflection, and absorption of neutrons) rather than on methods of mathematical simulation. The theory is, first of all, intended for practical application by physicists, engineers, biologists, and physicians. This theory can be mastered by anyone with a higher education of almost any kind and minimal experience in operating a personal computer.

  8. A semi-empirical model to assess uncertainty of spatial patterns of erosion

    NARCIS (Netherlands)

    Sterk, G.; Vigiak, O.; Romanowicz, R.J.; Beven, K.J.

    2006-01-01

    Distributed erosion models are potentially good tools for locating soil sediment sources and guiding efficient Soil and Water Conservation (SWC) planning, but the uncertainty of model predictions may be high. In this study, the distribution of erosion within a catchment was predicted with a

  9. Semi-empirical seismic relations of A-F stars from COROT and Kepler legacy data

    Science.gov (United States)

    Moya, A.; Suárez, J. C.; García Hernández, A.; Mendoza, M. A.

    2017-10-01

    Asteroseismology is witnessing a revolution, thanks to high-precise asteroseismic space data (MOST, COROT, Kepler, BRITE) and their large ground-based follow-up programs. Those instruments have provided an unprecedented large amount of information, which allows us to scrutinize its statistical properties in the quest for hidden relations among pulsational and/or physical observables. This approach might be particularly useful for stars whose pulsation content is difficult to interpret. This is the case of intermediate-mass classical pulsating stars (I.e. γ Dor, δ Scuti, hybrids) for which current theories do not properly predict the observed oscillation spectra. Here, we establish a first step in finding such hidden relations from data mining techniques for these stars. We searched for those hidden relations in a sample of δ Scuti and hybrid stars observed by COROT and Kepler (74 and 153, respectively). No significant correlations between pairs of observables were found. However, two statistically significant correlations emerged from multivariable correlations in the observed seismic data, which describe the total number of observed frequencies and the largest one, respectively. Moreover, three different sets of stars were found to cluster according to their frequency density distribution. Such sets are in apparent agreement with the asteroseismic properties commonly accepted for A-F pulsating stars.

  10. A semi-empirical model for pressurised air-blown fluidized-bed gasification of biomass.

    Science.gov (United States)

    Hannula, Ilkka; Kurkela, Esa

    2010-06-01

    A process model for pressurised fluidized-bed gasification of biomass was developed using Aspen Plus simulation software. Eight main blocks were used to model the fluidized-bed gasifier, complemented with FORTRAN subroutines nested in the programme to simulate hydrocarbon and NH(3) formation as well as carbon conversion. The model was validated with experimental data derived from a PDU-scale test rig operated with various types of biomass. The model was shown to be suitable for simulating the gasification of pine sawdust, pine and eucalyptus chips as well as forest residues, but not for pine bark or wheat straw. (c) 2010 Elsevier Ltd. All rights reserved.

  11. A Semi-Empirical Two Step Carbon Corrosion Reaction Model in PEM Fuel Cells

    Energy Technology Data Exchange (ETDEWEB)

    Young, Alan; Colbow, Vesna; Harvey, David; Rogers, Erin; Wessel, Silvia

    2013-01-01

    The cathode CL of a polymer electrolyte membrane fuel cell (PEMFC) was exposed to high potentials, 1.0 to 1.4 V versus a reversible hydrogen electrode (RHE), that are typically encountered during start up/shut down operation. While both platinum dissolution and carbon corrosion occurred, the carbon corrosion effects were isolated and modeled. The presented model separates the carbon corrosion process into two reaction steps; (1) oxidation of the carbon surface to carbon-oxygen groups, and (2) further corrosion of the oxidized surface to carbon dioxide/monoxide. To oxidize and corrode the cathode catalyst carbon support, the CL was subjected to an accelerated stress test cycled the potential from 0.6 VRHE to an upper potential limit (UPL) ranging from 0.9 to 1.4 VRHE at varying dwell times. The reaction rate constants and specific capacitances of carbon and platinum were fitted by evaluating the double layer capacitance (Cdl) trends. Carbon surface oxidation increased the Cdl due to increased specific capacitance for carbon surfaces with carbon-oxygen groups, while the second corrosion reaction decreased the Cdl due to loss of the overall carbon surface area. The first oxidation step differed between carbon types, while both reaction rate constants were found to have a dependency on UPL, temperature, and gas relative humidity.

  12. NUMERICAL SIMULATION OF CAVITY FLOW AND FLOW OVER AIRCRAFT COMPARTMENT USING SEMI-EMPIRICAL TURBULENCE MODELS

    Directory of Open Access Journals (Sweden)

    2016-01-01

    Full Text Available The article is devoted to the validation and application of CFD code for turbulent flows. Two-dimensional un- steady flows in the cavities and compartments and three-dimensional flow in the compartment of complex geometry have been considered. Two turbulence parameter oriented models are used.Numerical simulation of unsteady transonic flow (Mоо=0.74 in a narrow channel with a cavity inside has been conducted. The dependence of the static pressure on time at fixed points in space has been obtained. The fast Fourier trans- form has been applied for processing data of static pressure. The difference of 6-10% between the numerical and experi-mental data has been obtained.The computations of unsteady transonic cavity flow with Mach number Mоо=0.85 have been performed. Low fre- quency oscillations of the static pressure in several fixed points in space have been obtained. Power spectrum of oscilla- tions at the center of the cavity is compared with experimental data and Rossiter modes. An acceptable agreement between experimental and computed data has been achieved. The influence of geometrical factors on the frequency characteristics of the flow has been investigated. For this purpose two round flaps have been added to the cavity. The most low-frequency oscillation modes changed by the presence of the flaps. The first mode was gone, the second mode amplitude decreased and the third mode amplitude significantly decreased. The changes in height of protruding part of the geometry to the external flow have led to changes in pressure pulsation amplitude without changing the frequency. The spectral functions obtained while using the two considered models of turbulence have been compared for this case. It is found that the frequency values are only slightly different; the main difference is present at the amplitude of pulsations.The effect of deflection of flat flap on the non-stationary subsonic flow parameters in a cylindrical body with an inner compartment has been investigated. The cases of deflection angles of the flap inside the compartment with values 26º and 41º above the horizontal plane, and also the case without flap have been considered. Low-frequency oscillations of the static pressure have been obtained. The presence of the flap did not change the frequency of static pressure pulsations. With the increase of the choke deflection angle, the oscillation amplitude increases at all considered points of the flow too.

  13. Semi-empirical model for optimising future heavy-ion luminosity of the LHC

    CERN Document Server

    Schaumann, M

    2014-01-01

    The wide spectrum of intensities and emittances imprinted on the LHC Pb bunches during the accumulation of bunch trains in the injector chain result in a significant spread in the single bunch luminosities and lifetimes in collision. Based on the data collected in the 2011 Pb-Pb run, an empirical model is derived to predict the single-bunch peak luminosity depending on the bunch’s position within the beam. In combination with this model, simulations of representative bunches are used to estimate the luminosity evolution for the complete ensemble of bunches. Several options are being considered to improve the injector performance and to increase the number of bunches in the LHC, leading to several potential injection scenarios, resulting in different peak and integrated luminosities. The most important options for after the long shutdown (LS) 1 and 2 are evaluated and compared.

  14. A semi-empirical model for magnetic braking of solar-type stars

    Science.gov (United States)

    Sadeghi Ardestani, Leila; Guillot, Tristan; Morel, Pierre

    2017-12-01

    We develop new angular momentum evolution models for stars with masses of 0.5 to 1.6 M⊙ and from the pre-main-sequence (PMS) through the end of their main-sequence (MS) lifetime. The parametric models include magnetic braking based on numerical simulations of magnetized stellar winds, mass-loss-rate prescription, core-envelope decoupling as well as disc locking phenomena. We have also accounted for recent developments in modelling dramatically weakened magnetic braking in stars more evolved than the Sun. We fit the free parameters in our model by comparing model predictions to rotational distributions of a number of stellar clusters as well as individual field stars. Our model reasonably successfully reproduces the rotational behaviour of stars during the PMS phase to the zero-age main-sequence (ZAMS) spin-up, sudden ZAMS spin-down and convergence of the rotation rates afterwards. We find that including core-envelope decoupling improves our models, especially for low-mass stars at younger ages. In addition, by accounting for the almost complete suppression of magnetic braking at slow-spin periods, we provide better fits to observations of stellar rotations compared to previous models.

  15. A semi-empirical airfoil stall noise model based on surface pressure measurements

    DEFF Research Database (Denmark)

    Bertagnolio, Franck; Aagaard Madsen, Helge; Fischer, Andreas

    2017-01-01

    This work is concerned with the experimental study of airfoil stall and the modelling of stall noise. Using pressure taps and high-frequency surface pressure microphones flush-mounted on airfoils measured in wind tunnels and on an operating wind turbine blade, the characteristics of stall are ana...

  16. SWIFT: Semi-empirical and numerically efficient stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2015-01-01

    The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chem- istry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chem...

  17. A semi-empirical airfoil stall noise model based on surface pressure measurements

    Science.gov (United States)

    Bertagnolio, Franck; Madsen, Helge Aa.; Fischer, Andreas; Bak, Christian

    2017-01-01

    This work is concerned with the experimental study of airfoil stall and the modelling of stall noise. Using pressure taps and high-frequency surface pressure microphones flush-mounted on airfoils measured in wind tunnels and on an operating wind turbine blade, the characteristics of stall are analyzed. This study shows that the main quantities of interest, namely convection velocity, spatial correlation and surface pressure spectra, can be scaled highlighting the universal nature of stall independently of airfoil shapes and flow conditions, although within a certain range of experimental conditions. Two main regimes for the scaling of the correlation lengths and the surface pressure spectra, depending on the Reynolds number of the flow, can be distinguished. These results are used to develop a model for the surface pressure spectra within the detached flow region valid for Reynolds numbers ranging from 1 ×106 to 6 ×106. Subsequently, this model is used to derive a model for stall noise. Modelled noise spectra are compared with experimental data measured in anechoic wind tunnels with reasonably satisfactory agreement.

  18. A Semi-Empirical Airborne Particle Erosion Model for Polyesteric Matrix Fiberglass Composites

    Directory of Open Access Journals (Sweden)

    Valeriu DRAGAN

    2013-12-01

    Full Text Available The paper deals with the mathematical modeling of the airborne solid particle erosion rate of composite materials, in particular non-oriented fiberglass reinforced polyesteric matrices. Using the mathematical tool of non-linear regression, based on experimental data available in the state of the art, an algebraic equation has been determined to estimate the relative erosion rate of such composites. The formulation is tailored so that it relates to classical erosion models such as Finnie’s, Bitter’s or Tulsa angle dependent model which can be implemented into commercial computational fluid dynamics software. Although the implementation - per se - is not described herein, the model proposed can be useful in estimating the global effect of solid particle erosion on composite materials in this class. Further theoretical developments may add to the model the capacity to evaluate the erosion rate for a wider class of matrices as well as more types of weavings.

  19. Semi-Empirical, First-Principles, and Hybrid Modeling of the Thermosphere to Enhance Data Assimilation

    Science.gov (United States)

    2015-10-27

    Mauersberger, K., D. C. Kayser, W. E. Potter , and A. O. Nier (1976), Seasonal variation of neutral thermospheric constituents in the Northern Hemisphere...J. Geophys. Res., 81, pp. 7–11, doi:10.1029/JA081i001p00007. [41] Mauersberger, K., W. E. Potter , and D. C. Kayser (1976), A direct measurement of...Geophys. Res., 79, p. 619, doi:10.1029/JA079i004p00619. [45] Mayr, H. G., I. Harris , and N. W. Spencer (1978), Some properties of upper atmosphere

  20. Priority for empirical methods development

    Science.gov (United States)

    King, R. J.

    1982-01-01

    Several noise sources combine to make up the total helicopter noise spectrum. The sources that are most important to community annoyance are the tail rotor (discrete), main rotor (unsteady), and engine (unsteady). The periodic and broadband noise components of the helicopter rotor were enumerated, and an approach to rotorcraft noise prediction was discussed. Helicopter noise sources were prioritized, and design improvements to reduce noise were reviewed. Main rotor noise is believed to be the key to quieter helicopters since there are proven and relatively inexpensive ways to handle the tail rotor. Blade Vortex Interaction (BVI) noise is a problem to some extent with all helicopters, particularly in the descent mode. Methodology must be developed to allow forecast and control of this type of noise. Additional means of controlling it, such as reduced rotor speeds for terminal operations should also be pursued because they may be the most effective means of control and they apply to all helicopter models. Main rotor broadband noise is the limiting factor in overall helicopter noise generation. Development of semi-empirical methods to predict its behavior is necessary if results are to be achieved in the short time period available.

  1. New numerical method for fission half-lives of heavy and superheavy nuclei at ground and excited states

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Jie; Bao, Xiaojun; Zhang, Haifei [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Li, Junqing [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China); Institute of Modern Physics, Chinese Academy of Science, Lanzhou 730000 (China); Zhang, Hongfei, E-mail: zhanghongfei@lzu.edu.cn [School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000 (China)

    2014-09-15

    The spontaneous fission half-lives for heavy and superheavy nuclei between U and Hs isotopes are calculated in framework of the generalized liquid drop model by applying a new method of numerically solving Schrödinger equation compared with the semi-empirical WKB approximation. The calculated half-lives are in very good agreement with the experimental data, indicating the reliability of the new approach. The second part of this work is to estimate the fission half-lives of {sup 238}Np{sup ⁎} at excited state of 7.3 MeV and {sup 239}U{sup ⁎} at excited states of 7.081, 8.078, 8.387 and 8.989 MeV with the numerical method. The estimated results compared with the experimental values and with the results by WKB approximation show the numerical method is applicable to both the spontaneous fission and excited fission.

  2. Method

    Directory of Open Access Journals (Sweden)

    Ling Fiona W.M.

    2017-01-01

    Full Text Available Rapid prototyping of microchannel gain lots of attention from researchers along with the rapid development of microfluidic technology. The conventional methods carried few disadvantages such as high cost, time consuming, required high operating pressure and temperature and involve expertise in operating the equipment. In this work, new method adapting xurography method is introduced to replace the conventional method of fabrication of microchannels. The novelty in this study is replacing the adhesion film with clear plastic film which was used to cut the design of the microchannel as the material is more suitable for fabricating more complex microchannel design. The microchannel was then mold using polymethyldisiloxane (PDMS and bonded with a clean glass to produce a close microchannel. The microchannel produced had a clean edge indicating good master mold was produced using the cutting plotter and the bonding between the PDMS and glass was good where no leakage was observed. The materials used in this method is cheap and the total time consumed is less than 5 hours where this method is suitable for rapid prototyping of microchannel.

  3. Evaluation of directional normalization methods for Landsat TM/ETM+ over primary Amazonian lowland forests

    Science.gov (United States)

    Van doninck, Jasper; Tuomisto, Hanna

    2017-06-01

    Biodiversity mapping in extensive tropical forest areas poses a major challenge for the interpretation of Landsat images, because floristically clearly distinct forest types may show little difference in reflectance. In such cases, the effects of the bidirectional reflection distribution function (BRDF) can be sufficiently strong to cause erroneous image interpretation and classification. Since the opening of the Landsat archive in 2008, several BRDF normalization methods for Landsat have been developed. The simplest of these consist of an empirical view angle normalization, whereas more complex approaches apply the semi-empirical Ross-Li BRDF model and the MODIS MCD43-series of products to normalize directional Landsat reflectance to standard view and solar angles. Here we quantify the effect of surface anisotropy on Landsat TM/ETM+ images over old-growth Amazonian forests, and evaluate five angular normalization approaches. Even for the narrow swath of the Landsat sensors, we observed directional effects in all spectral bands. Those normalization methods that are based on removing the surface reflectance gradient as observed in each image were adequate to normalize TM/ETM+ imagery to nadir viewing, but were less suitable for multitemporal analysis when the solar vector varied strongly among images. Approaches based on the MODIS BRDF model parameters successfully reduced directional effects in the visible bands, but removed only half of the systematic errors in the infrared bands. The best results were obtained when the semi-empirical BRDF model was calibrated using pairs of Landsat observation. This method produces a single set of BRDF parameters, which can then be used to operationally normalize Landsat TM/ETM+ imagery over Amazonian forests to nadir viewing and a standard solar configuration.

  4. Numerical modelling of effective thermal conductivity for modified geomaterial using lattice element method

    Science.gov (United States)

    Rizvi, Zarghaam Haider; Shrestha, Dinesh; Sattari, Amir S.; Wuttke, Frank

    2018-02-01

    Macroscopic parameters such as effective thermal conductivity (ETC) is an important parameter which is affected by micro and meso level behaviour of particulate materials, and has been extensively examined in the past decades. In this paper, a new lattice based numerical model is developed to predict the ETC of sand and modified high thermal backfill material for energy transportation used for underground power cables. 2D and 3D simulations are performed to analyse and detect differences resulting from model simplification. The thermal conductivity of the granular mixture is determined numerically considering the volume and the shape of the each constituting portion. The new numerical method is validated with transient needle measurements and the existing theoretical and semi empirical models for thermal conductivity prediction sand and the modified backfill material for dry condition. The numerical prediction and the measured values are in agreement to a large extent.

  5. A discrete element method-based approach to predict the breakage of coal

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Varun; Sun, Xin; Xu, Wei; Sarv, Hamid; Farzan, Hamid

    2017-10-01

    Pulverization is an essential pre-combustion technique employed for solid fuels, such as coal, to reduce particle sizes. Smaller particles ensure rapid and complete combustion, leading to low carbon emissions. Traditionally, the resulting particle size distributions from pulverizers have been informed by empirical or semi-empirical approaches that rely on extensive data gathered over several decades during operations or experiments. However, the predictive capabilities for new coals and processes are limited. This work presents a Discrete Element Method based computational framework to predict particle size distribution resulting from the breakage of coal particles characterized by the coal’s physical properties. The effect of certain operating parameters on the breakage behavior of coal particles also is examined.

  6. Statistical analysis of global surface temperature and sea level using cointegration methods

    DEFF Research Database (Denmark)

    Schmidt, Torben; Johansen, Søren; Thejll, Peter

    2012-01-01

    , semi-empirical models have been applied as an alternative for projecting of future sea levels. There is in this, however, potential pitfalls due to the trending nature of the time series. We apply a statistical method called cointegration analysis to observed global sea level and land-ocean surface air...... temperature, capable of handling such peculiarities. We find a relationship between sea level and temperature and find that temperature causally depends on the sea level, which can be understood as a consequence of the large heat capacity of the ocean. We further find that the warming episode in the 1940s...... is exceptional in the sense that sea level and warming deviates from the expected relationship. This suggests that this warming episode is mainly due to internal dynamics of the ocean rather than external radiative forcing. On the other hand, the present warming follows the expected relationship, suggesting...

  7. method

    Directory of Open Access Journals (Sweden)

    L. M. Kimball

    2002-01-01

    Full Text Available This paper presents an interior point algorithm to solve the multiperiod hydrothermal economic dispatch (HTED. The multiperiod HTED is a large scale nonlinear programming problem. Various optimization methods have been applied to the multiperiod HTED, but most neglect important network characteristics or require decomposition into thermal and hydro subproblems. The algorithm described here exploits the special bordered block diagonal structure and sparsity of the Newton system for the first order necessary conditions to result in a fast efficient algorithm that can account for all network aspects. Applying this new algorithm challenges a conventional method for the use of available hydro resources known as the peak shaving heuristic.

  8. Method

    Directory of Open Access Journals (Sweden)

    Andrey Gnatov

    2015-01-01

    Full Text Available Recently repair and recovery vehicle body operations become more and more popular. A special place here is taken by equipment that provides performance of given repair operations. The most interesting things are methods for recovery of car body panels that allow the straightening without disassembling of car body panels and damaging of existing protective coating. Now, there are several technologies for repair and recovery of car body panels without their disassembly and dismantling. The most perspective is magnetic-pulse technology of external noncontact straightening. Basics of magnetic-pulse attraction, both ferromagnetic and nonferromagnetic thin-walled sheet metal, are explored. Inductor system calculation models of magnetic-pulse straightening tools are presented. Final analytical expressions for excited efforts calculation in the tools under consideration are introduced. According to the obtained analytical expressions, numerical evaluations of excited forces were executed. The volumetric epures of the attractive force radial distributions for different types of inductors were built. The practical testing of magnetic-pulse straightening with research tools is given. Using the results of the calculations we can create effective tools for an external magnetic-pulse straightening of car body panels.

  9. Henry's Law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method.

    Science.gov (United States)

    Abraham, Michael H; Enomoto, Kei; Clarke, Eric D; Rosés, Martí; Ràfols, Clara; Fuguet, Elisabet

    2007-03-01

    Solvation descriptors have been obtained for 19 substituted 1,3,5-triazines, using literature data on water to solvent partitions, and our own experimental determinations of water to solvent partition coefficients and micellar electrokinetic chromatography (MEKC) retention factors. The solvation descriptors can then be used to predict environmentally important air to water partition coefficients, K(w), which are the reciprocal of Henry's Law constants, with due regard to units. For this class of chemistry it is shown that the values of log K(w) so obtained are generally in good agreement with the experimental values compiled in this work and also compare well with the calculated values from the established bond contribution method of Meylan and Howard as implemented in the EPI Suite, but not with calculated values from the semi-empirical quantum chemical solvation models, SM2 and SM3, recently reported by Delgado and Alderete (J. Chem. Inf. Comput. Sci., 2003, 41, 1226-1230).

  10. Review and statistical analysis of the ultrasonic velocity method for estimating the porosity fraction in polycrystalline materials

    Science.gov (United States)

    Roth, D. J.; Swickard, S. M.; Stang, D. B.; Deguire, M. R.

    1990-01-01

    A review and statistical analysis of the ultrasonic velocity method for estimating the porosity fraction in polycrystalline materials is presented. Initially, a semi-empirical model is developed showing the origin of the linear relationship between ultrasonic velocity and porosity fraction. Then, from a compilation of data produced by many researchers, scatter plots of velocity versus percent porosity data are shown for Al2O3, MgO, porcelain-based ceramics, PZT, SiC, Si3N4, steel, tungsten, UO2,(U0.30Pu0.70)C, and YBa2Cu3O(7-x). Linear regression analysis produced predicted slope, intercept, correlation coefficient, level of significance, and confidence interval statistics for the data. Velocity values predicted from regression analysis for fully-dense materials are in good agreement with those calculated from elastic properties.

  11. Comparing the Precision of Information Retrieval of MeSH-Controlled Vocabulary Search Method and a Visual Method in the Medline Medical Database

    Science.gov (United States)

    Hariri, Nadjla; Ravandi, Somayyeh Nadi

    2014-01-01

    Background: Medline is one of the most important databases in the biomedical field. One of the most important hosts for Medline is Elton B. Stephens CO. (EBSCO), which has presented different search methods that can be used based on the needs of the users. Visual search and MeSH-controlled search methods are among the most common methods. The goal of this research was to compare the precision of the retrieved sources in the EBSCO Medline base using MeSH-controlled and visual search methods. Methods: This research was a semi-empirical study. By holding training workshops, 70 students of higher education in different educational departments of Kashan University of Medical Sciences were taught MeSH-Controlled and visual search methods in 2012. Then, the precision of 300 searches made by these students was calculated based on Best Precision, Useful Precision, and Objective Precision formulas and analyzed in SPSS software using the independent sample T Test, and three precisions obtained with the three precision formulas were studied for the two search methods. Results: The mean precision of the visual method was greater than that of the MeSH-Controlled search for all three types of precision, i.e. Best Precision, Useful Precision, and Objective Precision, and their mean precisions were significantly different (P EBSCO Medline host than to use the controlled method, which requires users to use special keywords. The potential reason for their preference was that the visual method allowed them more freedom of action. PMID:25763155

  12. Newly developed semi-empirical formulas for (p, α) at 17.9 MeV and ...

    Indian Academy of Sciences (India)

    Department of Physics, Faculty of Arts and Sciences, Gazi University, TR-06500 Ankara, Turkey; Faculty of Arts and Sciences, Kırıkkale University, 71450 Kırıkkale, Turkey; Faculty of Arts and Sciences, Süleyman Demirel University, 32260 Isparta, Turkey; Department of Physics Engineering, Faculty of Engineering, Ankara ...

  13. The choice of the optimum terms for semi-empirical description of s-wave neutron resonance level densities

    Energy Technology Data Exchange (ETDEWEB)

    Kaczmarczyk, Maria; Lason, Lech [Division of Nuclear Physics, University of Lodz, ul Pomorska 149/153, 90-236 Lodz (Poland)

    2006-04-01

    This paper presents a function describing the dependence of the neutron resonance level density {rho} on the neutron number N in the target nucleus. The function describes quite well, with an accuracy of one order, the experimental data for 284 nuclides. Moreover, it adequately describes the general tendency and shell model effects for magic nuclei and for nuclei close to magic ones. The achieved agreement between the values obtained from the proposed description and the experimental data {rho}{sub exp} can be improved if the {rho}{sub exp} values are normalized energetically and reduced to a narrow range of angular momentum J.

  14. Evaluation of characteristic-to-total spectrum ratio: Comparison between experimental and a semi-empirical model.

    Science.gov (United States)

    Lopez Gonzales, A H; Tomal, A; Costa, P R

    2015-06-01

    Primary X-ray spectra were measured in the range of 80-150kV in order to validate a computer program based on a semiempirical model. The ratio between the characteristic and total air Kerma was considered to compare computed results and experimental data. Results show that the experimental spectra have higher first HVL and mean energy than the calculated ones. The ratios between the characteristic and total air Kerma for calculated spectra are in good agreement with experimental results for all filtrations used. Copyright © 2015 Elsevier Ltd. All rights reserved.

  15. Newly developed semi-empirical formulas for (p, α) at 17.9 MeV and ...

    Indian Academy of Sciences (India)

    Turkey. 2Faculty of Arts and Sciences, Kırıkkale University, 71450 Kırıkkale, Turkey. 3Faculty of Arts and Sciences, Süleyman Demirel University, 32260 ... neutron source (capable of incinerating nuclear waste and of producing energy), high-energy proton-induced fission as an alternative for the isotope production etc. [1,2].

  16. A semi-empirical formula for calculation of absolute cross sections for ionization and excitation of atoms by electrons

    NARCIS (Netherlands)

    Vriens, L.

    A simple analytical expression for the absolute ionization and (optically allowed) excitation cross sections, as a function of the electron energy, is “derived”. In this expression there are two parameters. The first one is proportional to the optical oscillator strength and the second one is

  17. A Semi-empirical approach for the modelling and analysis of microvibration sources on-board spacecraft.

    OpenAIRE

    Addari, Daniele

    2017-01-01

    The term microvibrations generally refers to accelerations in the order of micro-gs and which manifest in a bandwidth from a few Hz up to say 500-1000 Hz. The need to accurately characterise this small disturbances acting on-board modern satellites, thus allowing the design of dedicated minimisation and control systems, is nowadays a major concern for the success of some space missions. The main issues related to microvibrations are the feasibility to analytically describe the microvibrat...

  18. Comparing the Precision of Information Retrieval of MeSH-Controlled Vocabulary Search Method and a Visual Method in the Medline Medical Database.

    Science.gov (United States)

    Hariri, Nadjla; Ravandi, Somayyeh Nadi

    2014-01-01

    Medline is one of the most important databases in the biomedical field. One of the most important hosts for Medline is Elton B. Stephens CO. (EBSCO), which has presented different search methods that can be used based on the needs of the users. Visual search and MeSH-controlled search methods are among the most common methods. The goal of this research was to compare the precision of the retrieved sources in the EBSCO Medline base using MeSH-controlled and visual search methods. This research was a semi-empirical study. By holding training workshops, 70 students of higher education in different educational departments of Kashan University of Medical Sciences were taught MeSH-Controlled and visual search methods in 2012. Then, the precision of 300 searches made by these students was calculated based on Best Precision, Useful Precision, and Objective Precision formulas and analyzed in SPSS software using the independent sample T Test, and three precisions obtained with the three precision formulas were studied for the two search methods. The mean precision of the visual method was greater than that of the MeSH-Controlled search for all three types of precision, i.e. Best Precision, Useful Precision, and Objective Precision, and their mean precisions were significantly different (P EBSCO Medline host than to use the controlled method, which requires users to use special keywords. The potential reason for their preference was that the visual method allowed them more freedom of action.

  19. Determination of photon contamination dose of clinical electron beams using the generalized simulated annealing method; Determinação da dose dos fótons contaminantes de feixes de elétrons clínicos usando o Método de Recozimento Simulado Generalizado

    Energy Technology Data Exchange (ETDEWEB)

    Visbal, Jorge H. Wilches; Costa, Alessandro M. da, E-mail: jhwilchev@gmail.com [Universidade de Sao Paulo (USP), Ribeirão Preto, SP (Brazil). Faculdade de Filosofia, Ciências e Letras

    2017-07-01

    Clinical electron beams are composed of a mixture of pure electrons and Bremsstrahlung photons produced in the structures of the accelerator head as well as in the air. Accurate knowledge of these components is important for calculating the dose and for treatment planning. There are at least two approaches to deter-mine the contribution of the photons in the percentage depth dose of clinical electrons: a) Analytical Method that calculates the dose of the photons from the previous determination of the spectrum of the incident Bremsstrahlung photons; b) Adjustment method based on a semi-empirical biexponential formula where four parameters must be established from optimization methods. The results show that the generalized simulated annealing method can calculate the photon contamination dose by overestimating the dose in the tail no more than 0.6% of the maximum dose (electrons and photons). (author)

  20. A Method to Estimate Shear Quality Factor of Hard Rocks

    Science.gov (United States)

    Wang, Xin; Cai, Ming

    2017-07-01

    Attenuation has a large influence on ground motion intensity. Quality factors are used to measure wave attenuation in a medium and they are often difficult to estimate due to many factors such as the complex geology and underground mining environment. This study investigates the effect of attenuation on seismic wave propagation and ground motion using an advanced numerical tool—SPECFEM2D. A method, which uses numerical modeling and site-specific scaling laws, is proposed to estimate the shear quality factor of hard rocks in underground mines. In the numerical modeling, the seismic source is represented by a moment tensor model and the considered medium is isotropic and homogeneous. Peak particle velocities along the strongest wave motion direction are compared with that from a design scaling law. Based on the field data that were used to derive a semi-empirical design scaling law, it is demonstrated that a shear quality factor of 60 seems to be a representative for the hard rocks in deep mines to consider the attenuation effect of seismic wave propagation. Using the proposed method, reasonable shear quality factors of hard rocks can be obtained and this, in turn, will assist accurate ground motion determination for mine design.

  1. A Prior Knowledge-Based Method to Derivate High-Resolution Leaf Area Index Maps with Limited Field Measurements

    Directory of Open Access Journals (Sweden)

    Yuechan Shi

    2016-12-01

    Full Text Available High-resolution leaf area index (LAI maps from remote sensing data largely depend on empirical models, which link field LAI measurements to the vegetation index. The existing empirical methods often require the field measurements to be sufficient for constructing a reliable model. However, in many regions of the world, there are limited field measurements available. This paper presents a prior knowledge-based (PKB method to derivate LAI with limited field measurements, in an effort to improve the accuracy of empirical model. Based on the assumption that the experimental sites with the same vegetation type can be represented by similar models, a priori knowledge for crops was extracted from the published models in various cropland sites. The knowledge, composed of an initial guess of each model parameter with the associated uncertainty, was then combined with the local field measurements to determine a semi-empirical model using the Bayesian inversion method. The proposed method was evaluated at a cropland site in the Huailai region of Hebei Province, China. Compared with the regression method, the proposed PKB method can effectively improve the accuracy of empirical model and LAI estimation, when the field measurements were limited. The results demonstrate that a priori knowledge extracted from the universal sites can provide important auxiliary information to improve the representativeness of the empirical model in a given study area.

  2. A computational method for the systematic screening of reaction barriers in enzymes

    DEFF Research Database (Denmark)

    Hediger, Martin Robert; Svendsen, Casper Steinmann; De Vico, Luca

    2013-01-01

    and E172) was mutated to every other amino acid. Based on results from the single mutants we construct a set of 111 double mutants consisting of all possible pairs of single mutants with the lowest barrier for a particular position and compute their reaction profile. None of the mutants have, to our......We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of this method is not a quantitative prediction of the barrier......-xylobioside (ONPX2). The estimated reaction barrier for wild-type (WT) BCX is 18.5 kcal/mol, which is in good agreement with the experimental activation free energy value of 17.0 kcal/mol extracted from the observed k cat using transition state theory (Joshi et al., 2001). The PM6 reaction profiles for eight single...

  3. Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

    Science.gov (United States)

    Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

    2015-10-01

    This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.

  4. A calibration method for proposed XRF measurements of arsenic and selenium in nail clippings.

    Science.gov (United States)

    Gherase, Mihai R; Fleming, David E B

    2011-10-21

    A calibration method for proposed x-ray fluorescence (XRF) measurements of arsenic and selenium in nail clippings is demonstrated. Phantom nail clippings were produced from a whole nail phantom (0.7 mm thickness, 25 × 25 mm(2) area) and contained equal concentrations of arsenic and selenium ranging from 0 to 20 µg g(-1) in increments of 5 µg g(-1). The phantom nail clippings were then grouped in samples of five different masses: 20, 40, 60, 80 and 100 mg for each concentration. Experimental x-ray spectra were acquired for each of the sample masses using a portable x-ray tube and a detector unit. Calibration lines (XRF signal in a number of counts versus stoichiometric elemental concentration) were produced for each of the two elements. A semi-empirical relationship between the mass of the nail phantoms (m) and the slope of the calibration line (s) was determined separately for arsenic and selenium. Using this calibration method, one can estimate elemental concentrations and their uncertainties from the XRF spectra of human nail clippings.

  5. A method for measuring macroscopic cross-sections for thermal neutrons.

    Science.gov (United States)

    El Abd, A; Taha, G; Ellithi, A Y

    2017-10-01

    A method was proposed for measuring macroscopic absorption and scattering cross-sections for thermal neutrons. It is based on a Pu-Be neutron source and He-3 neutron detectors assembly. A beam of neutrons was obtained from the source imbedded in a water tank. The He-3 detectors oriented inside the sample and at 180° and 0° with respect to the incident neutron beam were used to register neutrons after interaction with the samples. Neutron count rates (detectors responses) were obtained for large (5.5l) as well as small (1.3l) volumes of standard samples. Sensitivities of the results obtained for the large and small samples were compared. A semi-empirical model was proposed to fit the results. It describes the relative detector responses in terms of a dimensionless variable which depends on the geometrical parameters and cross section of the standard samples used. The model successfully fits the results obtained. Advantages and limitations of the method were discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Cu-Au Alloys Using Monte Carlo Simulations and the BFS Method for Alloys

    Science.gov (United States)

    Bozzolo, Guillermo; Good, Brian; Ferrante, John

    1996-01-01

    Semi empirical methods have shown considerable promise in aiding in the calculation of many properties of materials. Materials used in engineering applications have defects that occur for various reasons including processing. In this work we present the first application of the BFS method for alloys to describe some aspects of microstructure due to processing for the Cu-Au system (Cu-Au, CuAu3, and Cu3Au). We use finite temperature Monte Carlo calculations, in order to show the influence of 'heat treatment' in the low-temperature phase of the alloy. Although relatively simple, it has enough features that could be used as a first test of the reliability of the technique. The main questions to be answered in this work relate to the existence of low temperature ordered structures for specific concentrations, for example, the ability to distinguish between rather similar phases for equiatomic alloys (CuAu I and CuAu II, the latter characterized by an antiphase boundary separating two identical phases).

  7. QSAR Study of Insecticides of Phthalamide Derivatives Using Multiple Linear Regression and Artificial Neural Network Methods

    Directory of Open Access Journals (Sweden)

    Adi Syahputra

    2014-03-01

    Full Text Available Quantitative structure activity relationship (QSAR for 21 insecticides of phthalamides containing hydrazone (PCH was studied using multiple linear regression (MLR, principle component regression (PCR and artificial neural network (ANN. Five descriptors were included in the model for MLR and ANN analysis, and five latent variables obtained from principle component analysis (PCA were used in PCR analysis. Calculation of descriptors was performed using semi-empirical PM6 method. ANN analysis was found to be superior statistical technique compared to the other methods and gave a good correlation between descriptors and activity (r2 = 0.84. Based on the obtained model, we have successfully designed some new insecticides with higher predicted activity than those of previously synthesized compounds, e.g.2-(decalinecarbamoyl-5-chloro-N’-((5-methylthiophen-2-ylmethylene benzohydrazide, 2-(decalinecarbamoyl-5-chloro-N’-((thiophen-2-yl-methylene benzohydrazide and 2-(decaline carbamoyl-N’-(4-fluorobenzylidene-5-chlorobenzohydrazide with predicted log LC50 of 1.640, 1.672, and 1.769 respectively.

  8. New Methods of Esterification of Nanodiamonds in Fighting Breast Cancer—A Density Functional Theory Approach

    Directory of Open Access Journals (Sweden)

    Linda-Lucila Landeros-Martinez

    2017-10-01

    Full Text Available The use of nanodiamonds as anticancer drug delivery vehicles has received much attention in recent years. In this theoretical paper, we propose using different esterification methods for nanodiamonds. The monomers proposed are 2-hydroxypropanal, polyethylene glycol, and polyglicolic acid. Specifically, the hydrogen bonds, infrared (IR spectra, molecular polar surface area, and reactivity parameters are analyzed. The monomers proposed for use in esterification follow Lipinski’s rule of five, meaning permeability is good, they have good permeation, and their bioactivity is high. The results show that the complex formed between tamoxifen and nanodiamond esterified with polyglicolic acid presents the greatest number of hydrogen bonds and a good amount of molecular polar surface area. Calculations concerning the esterified nanodiamond and reactivity parameters were performed using Density Functional Theory with the M06 functional and the basis set 6–31G (d; for the esterified nanodiamond–Tamoxifen complexes, the semi-empirical method PM6 was used. The solvent effect has been taken into account by using implicit modelling and the conductor-like polarizable continuum model.

  9. Noncontact methods for measuring water-surface elevations and velocities in rivers: Implications for depth and discharge extraction

    Science.gov (United States)

    Nelson, Jonathan M.; Kinzel, Paul J.; McDonald, Richard R.; Schmeeckle, Mark

    2016-01-01

    Recently developed optical and videographic methods for measuring water-surface properties in a noninvasive manner hold great promise for extracting river hydraulic and bathymetric information. This paper describes such a technique, concentrating on the method of infrared videog- raphy for measuring surface velocities and both acoustic (laboratory-based) and laser-scanning (field-based) techniques for measuring water-surface elevations. In ideal laboratory situations with simple flows, appropriate spatial and temporal averaging results in accurate water-surface elevations and water-surface velocities. In test cases, this accuracy is sufficient to allow direct inversion of the governing equations of motion to produce estimates of depth and discharge. Unlike other optical techniques for determining local depth that rely on transmissivity of the water column (bathymetric lidar, multi/hyperspectral correlation), this method uses only water-surface information, so even deep and/or turbid flows can be investigated. However, significant errors arise in areas of nonhydrostatic spatial accelerations, such as those associated with flow over bedforms or other relatively steep obstacles. Using laboratory measurements for test cases, the cause of these errors is examined and both a simple semi-empirical method and computational results are presented that can potentially reduce bathymetric inversion errors.

  10. Computational techniques in tribology and material science at the atomic level

    Science.gov (United States)

    Ferrante, J.; Bozzolo, G. H.

    1992-01-01

    Computations in tribology and material science at the atomic level present considerable difficulties. Computational techniques ranging from first-principles to semi-empirical and their limitations are discussed. Example calculations of metallic surface energies using semi-empirical techniques are presented. Finally, application of the methods to calculation of adhesion and friction are presented.

  11. Fast method of retrieving the asymmetry factor and scattering albedo from the maximum time-resolved reflectance of participating media.

    Science.gov (United States)

    Qi, Hong; Ren, Ya-Tao; Chen, Qin; Ruan, Li-Ming

    2015-06-01

    This research presents a parametric study of the time-resolved hemispherical reflectance of a semi-infinite plane-parallel slab of homogeneous, nonemitting, absorbing, and anisotropic scattering medium exposed to a collimated Gaussian pulse. The one-dimensional transient radiative transfer equation was solved by using the finite volume method. The internal reflection at the medium-air interface caused by the mismatch of the refractive indices was considered. In particular, this work focused on the maximum diffuse hemispherical reflectance. Three different optical regions were identified according to the dimensionless pulsewidth βctp. The correlation between the normalized maximum hemispherical reflectance and βctp was conformed to the Boltzmann function. The coefficients in the correlating functions of the match and mismatch refractive index cases were fitted as polynomial fitting functions of the single scattering albedo ω and Henyey-Greenstein asymmetric factor g. Thus, ω and g can be simultaneously reconstructed by the semi-empirical correlations without solving the forward model. In conclusion, the proposed method can potentially retrieve the asymmetry factor and single scattering albedo of participating media accurately and efficiently.

  12. A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

    CERN Document Server

    Hediger, Martin R; De Vico, Luca; Jensen, Jan H

    2013-01-01

    We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of this method is not a quantitative prediction of the barrier heights, but rather to identify promising mutants for further computational or experimental study. The method is applied to identify promising single and double mutants of Bacillus circulans xylanase (BCX) with increased hydrolytic activity for the artificial substrate ortho-nitrophenyl \\beta-xylobioside (ONPX$_2$). The estimated reaction barrier for wild-type (WT) BCX is 18.5 kcal/mol, which is in good agreement with the experimental activation free energy value of 17.0 kcal/mol extracted from the observed k$_\\text{cat}$ using transition state theory (Joshi et al., Biochemistry 2001, 40, 10115). The PM6 reaction profiles for eight single point mutations are recomputed using FMO-MP2/PCM/6-31G(d) single points. PM6 ...

  13. A higher-order free-wake method for aerodynamic performance prediction of propeller-wing systems

    Science.gov (United States)

    Cole, Julia Ann

    A new higher-order free-wake (HOFW) method has been developed to enable conceptual design space explorations of propeller-wing systems. The method uses higher order vorticity elements to represent the wings and propeller blades as lifting surfaces. The higher order elements allow for better force resolution and more intrinsically computationally stable wakes than a comparable vortex-lattice method, while retaining the relative ease of geometric representation inherent to such methods. The propeller and wing surfaces and wakes are modeled within the same flow field, thus accounting for mutual interaction without the need for empirical models. The method was shown to be accurate through comparisons with other methods and experimental data. To ensure the method is capable of capturing an unsteady lift response, it was compared with a Kussner function approximation of the change in two-dimensional lift due to a sharp-edged gust. This study showed excellent agreement with an average error in the HOFW lift response of less than 3% from 0 to 10 semi-chords, but required high time and space resolution. The time-accurate lift response of a propeller-wing system as predicted with the HOFW method was then compared with fully unsteady CFD. These results showed that the HOFW method can identify the peak frequency and general amplitude of the lift oscillations at high resolution. Due to the high resolution requirements, this mode of analysis is not recommended for use in design studies. Time-averaged results found using the HOFW method were compared with experimental propeller, proprotor, and propeller-wing system data, along with two semi-empirical methods. The method matched experimental propeller efficiencies to within 4% for lightly loaded conditions. Increases in lift coefficient due to interaction with a propeller for a series of wings as analyzed with the HOFW method matched the average of those predicted with two semi-empirical methods with an average of 6.5% error for a

  14. Pervaporation of Ethanol/Water Mixtures Through a High-Silica MFI Membrane: Comparison of Different Semi-Empirical Mass Transfer Models

    National Research Council Canada - National Science Library

    Tiina Leppäjärvi; Ilkka Malinen; Danil Korelskiy; Jani Kangas; Jonas Hedlund; Juha Tanskanen

    2015-01-01

      Pervaporation of binary ethanol/water solutions of 5-10 wt.% ethanol was studied experimentally through a thin supported high-silica MFI zeolite membrane of hydrophobic character in the temperature range of 30-70 °C...

  15. Force limited random vibration testing: the computation of the semi-empirical constant C2 for a real test article and unknown supporting structure

    NARCIS (Netherlands)

    Wijker, Jacob J; Ellenbroek, Marcellinus Hermannus Maria; de Boer, Andries

    2015-01-01

    To prevent over-testing of the test-item during random vibration testing Scharton proposed and discussed the force limited random vibration testing (FLVT) in a number of publications. Besides the random vibration specification, the total mass and the turn-over frequency of the test article (load),

  16. A semi-empirical model of the contribution from sporadic meteoroid sources on the meteor input function in the MLT observed at Arecibo

    Science.gov (United States)

    Fentzke, Jonathan T.; Janches, Diego

    2008-03-01

    In this paper, we present a modeling and observational study of the micrometeor input function with a focus on understanding how each of the extraterrestrial sporadic meteoroid sources contributes to the observed meteoric flux in the Mesosphere and Lower Thermosphere (MLT) atmospheric region. For this purpose, we expand the model presented by Janches et al. (2006) using a Monte Carlo technique and incorporating: 1) a widely accepted global mass flux, which is divided into different proportions among the known sporadic meteoroid sources as the initial input above Earth's atmosphere; 2) contemporary knowledge on the source's velocity and radiant distributions; and 3) the full integration of the canonical meteor equations that describe the meteoroid entry and ablation physics. In addition, we constrain the initial input through a comparison of our modeled results with meteor observations obtained with the 430 MHz High Power and Large Aperture (HPLA) Arecibo radar in Puerto Rico that covers all seasons. The predicted meteor rates and velocity distributions are in excellent agreement with the observed ones without the need for any additional normalization factor. Our results indicate that although the Earth's Apex centered radiant source, which is characterized by high geocentric speeds (˜55 km/s), appears to be ˜33% of the meteoroids in the Solar System at 1 AU, it accounts for ˜60% of the meteors observed by the Arecibo HPLA radar in the atmosphere. The remaining 40% of observed meteors originate mostly from the Helion and Anti-Helion sources, with a very small, but constant during the day, contribution of the South and North Toroidal sources. These results also suggest that particles smaller than ˜10-3μg with slow velocities (more precise MIF model needed for the subsequent modeling of the atmospheric phenomena related to the meteoric flux.

  17. Semi-empirical thermospheric modeling: the new NASA Marchall Engineering Thermosphere model - version 2.0 (MET-V2.0)

    Science.gov (United States)

    Owens, J.; Vaughan, W.

    The use of thermospheric density models in the prediction of atmospheric drag (the major perturbation for orbiting spacecraft) is of great importance. Issues for which these predictions are key considerations include prediction and statistical confidence of satellite orbital lifetime estimates, orbital insertion altitudes, orbit determination and tracking, attitude dynamics, and re-entry prediction. Logistics planning through attitude control requirements and re-boost planning are also influenced by future orbital altitude density estimates. This paper describes the new NASA Marshall Engineering Thermosphere Model-Version 2.0 (MET-V 2.0), and the history associated with its development. This model is used by a number of aerospace organizations. The model computes the total mass density, temperature, and individual species number densities for altitudes between 90 and 2500 km as a function of latitude, longitude, time, and solar and geomagnetic activity. Using current or past observations of solar radio flux and geomagnetic activity as inputs to the MET-V2.0 model will produce thermospheric density estimates with an accuracy of about 15 percent. However, as with all other thermospheric density models, using future estimates of these solar and geomagnetic input values from generally accepted statistical models (no physical solar model is available for use currently) will result in significantly (order of magnitude effects) reduced accuracy for the calculated thermospheric density values.

  18. Multi-model radiometric slope correction of SAR images of complex terrain using a two-stage semi-empirical approach

    NARCIS (Netherlands)

    Hoekman, D.H.; Reiche, J.

    2015-01-01

    Practical approaches for the implementation of terrain type dependent radiometric slope correction for SAR data are introduced. Radiometric slope effects are modelled as the products of two models. The first is a simple physical model based on the assumption of a uniform opaque layer of isotropic

  19. Development of High-Temperature Ferritic Alloys and Performance Prediction Methods for Advanced Fission Energy Systems

    Energy Technology Data Exchange (ETDEWEB)

    G. RObert Odette; Takuya Yamamoto

    2009-08-14

    Reports the results of a comprehensive development and analysis of a database on irradiation hardening and embrittlement of tempered martensitic steels (TMS). Alloy specific quantitative semi-empirical models were derived for the dpa dose, irradiation temperature (ti) and test (Tt) temperature of yield stress hardening (or softening) .

  20. Computational methods for molecular structure determination: theory and technique. NRCC Proceedings No. 8

    Energy Technology Data Exchange (ETDEWEB)

    1979-01-01

    Goal of this workshop was to provide an introduction to the use of state-of-the-art computer codes for the semi-empirical and ab initio computation of the electronic structure and geometry of small and large molecules. The workshop consisted of 15 lectures on the theoretical foundations of the codes, followed by laboratory sessions which utilized these codes.

  1. Inferring the photometric and size evolution of galaxies from image simulations. I. Method

    Science.gov (United States)

    Carassou, Sébastien; de Lapparent, Valérie; Bertin, Emmanuel; Le Borgne, Damien

    2017-09-01

    Context. Current constraints on models of galaxy evolution rely on morphometric catalogs extracted from multi-band photometric surveys. However, these catalogs are altered by selection effects that are difficult to model, that correlate in non trivial ways, and that can lead to contradictory predictions if not taken into account carefully. Aims: To address this issue, we have developed a new approach combining parametric Bayesian indirect likelihood (pBIL) techniques and empirical modeling with realistic image simulations that reproduce a large fraction of these selection effects. This allows us to perform a direct comparison between observed and simulated images and to infer robust constraints on model parameters. Methods: We use a semi-empirical forward model to generate a distribution of mock galaxies from a set of physical parameters. These galaxies are passed through an image simulator reproducing the instrumental characteristics of any survey and are then extracted in the same way as the observed data. The discrepancy between the simulated and observed data is quantified, and minimized with a custom sampling process based on adaptive Markov chain Monte Carlo methods. Results: Using synthetic data matching most of the properties of a Canada-France-Hawaii Telescope Legacy Survey Deep field, we demonstrate the robustness and internal consistency of our approach by inferring the parameters governing the size and luminosity functions and their evolutions for different realistic populations of galaxies. We also compare the results of our approach with those obtained from the classical spectral energy distribution fitting and photometric redshift approach. Conclusions: Our pipeline infers efficiently the luminosity and size distribution and evolution parameters with a very limited number of observables (three photometric bands). When compared to SED fitting based on the same set of observables, our method yields results that are more accurate and free from

  2. Seafloor classification of the mound and channel provinces of the Porcupine Seabight: An application of the multibeam angular backscatter data

    Digital Repository Service at National Institute of Oceanography (India)

    Beyer, A.; Chakraborty, B.; Schenke, H.W.

    strength. Three major parameters are utilized to classify four different seafloor provinces of the Porcupine Seabight by employing a semi-empirical method to analyse multibeam angular backscatter data. The predicted backscatter response, which has been...

  3. PREFACE: Euro-TMCS I: Theory, Modelling and Computational Methods for Semiconductors

    Science.gov (United States)

    Gómez-Campos, F. M.; Rodríguez-Bolívar, S.; Tomić, S.

    2015-05-01

    The present issue contains a selection of the best contributed works presented at the first Euro-TMCS conference (Theory, Modelling and Computational Methods for Semiconductors, European Session). The conference was held at Faculty of Sciences, Universidad de Granada, Spain on 28st-30st January 2015. This conference is the first European edition of the TMCS conference series which started in 2008 at the University of Manchester and has always been held in the United Kingdom. Four previous conferences have been previously carried out (Manchester 2008, York 2010, Leeds 2012 and Salford 2014). Euro-TMCS is run for three days; the first one devoted to giving invited tutorials, aimed particularly at students, on recent development of theoretical methods. On this occasion the session was focused on the presentation of widely-used computational methods for the modelling of physical processes in semiconductor materials. Freely available simulation software (SIESTA, Quantum Espresso and Yambo) as well as commercial software (TiberCad and MedeA) were presented in the conference by members of their development team, offering to the audience an overview of their capabilities for research. The second part of the conference showcased prestigious invited and contributed oral presentations, alongside poster sessions, in which direct discussion with authors was promoted. The scope of this conference embraces modelling, theory and the use of sophisticated computational tools in semiconductor science and technology. Theoretical approaches represented in this meeting included: Density Functional Theory, Semi-empirical Electronic Structure Methods, Multi-scale Approaches, Modelling of PV devices, Electron Transport, and Graphene. Topics included, but were not limited to: Optical Properties of Quantum Nanostructures including Colloids and Nanotubes, Plasmonics, Magnetic Semiconductors, Photonic Structures, and Electronic Devices. The Editors Acknowledgments: We would like to thank all

  4. Best, Useful and Objective Precisions for Information Retrieval of Three Search Methods in PubMed and iPubMed

    Directory of Open Access Journals (Sweden)

    Somayyeh Nadi Ravandi

    2016-10-01

    Full Text Available MEDLINE is one of the valuable sources of medical information on the Internet. Among the different open access sites of MEDLINE, PubMed is the best-known site. In 2010, iPubMed was established with an interaction-fuzzy search method for MEDLINE access. In the present work, we aimed to compare the precision of the retrieved sources (Best, Useful and Objective precision in the PubMed and iPubMed using two search methods (simple and MeSH search in PubMed and interaction-fuzzy method in iPubmed. During our semi-empirical study period, we held training workshops for 61 students of higher education to teach them Simple Search, MeSH Search, and Fuzzy-Interaction Search methods. Then, the precision of 305 searches for each method prepared by the students was calculated on the basis of Best precision, Useful precision, and Objective precision formulas. Analyses were done in SPSS version 11.5 using the Friedman and Wilcoxon Test, and three precisions obtained with the three precision formulas were studied for the three search methods. The mean precision of the interaction-fuzzy Search method was higher than that of the simple search and MeSH search for all three types of precision, i.e., Best precision, Useful precision, and Objective precision, and the Simple search method was in the next rank, and their mean precisions were significantly different (P < 0.001. The precision of the interaction-fuzzy search method in iPubmed was investigated for the first time. Also for the first time, three types of precision were evaluated in PubMed and iPubmed. The results showed that the Interaction-Fuzzy search method is more precise than using the natural language search (simple search and MeSH search, and users of this method found papers that were more related to their queries; even though search in Pubmed is useful, it is important that users apply new search methods to obtain the best results.

  5. Zwitterionic versus canonical amino acids over the various defects in zeolites: a two-layer ONIOM calculation.

    Science.gov (United States)

    Yang, Gang; Zhou, Lijun

    2014-10-13

    Defects are often considered as the active sites for chemical reactions. Here a variety of defects in zeolites are used to stabilize zwitterionic glycine that is not self-stable in gas phase; in addition, effects of acidic strengths and zeolite channels on zwitterionic stabilization are demonstrated. Glycine zwitterions can be stabilized by all these defects and energetically prefer to canonical structures over Al and Ga Lewis acidic sites rather than Ti Lewis acidic site, silanol and titanol hydroxyls. For titanol (Ti-OH), glycine interacts with framework Ti and hydroxyl sites competitively, and the former with Lewis acidity predominates. The transformations from canonical to zwitterionic glycine are obviously more facile over Al and Ga Lewis acidic sites than over Ti Lewis acidic site, titanol and silanol hydroxyls. Charge transfers that generally increase with adsorption energies are found to largely decide the zwitterionic stabilization effects. Zeolite channels play a significant role during the stabilization process. In absence of zeolite channels, canonical structures predominate for all defects; glycine zwitterions remain stable over Al and Ga Lewis acidic sites and only with synergy of H-bonding interactions can exist over Ti Lewis acidic site, while automatically transform to canonical structures over silanol and titanol hydroxyls.

  6. Perturbation methods

    CERN Document Server

    Nayfeh, Ali H

    2008-01-01

    1. Introduction 1 2. Straightforward Expansions and Sources of Nonuniformity 23 3. The Method of Strained Coordinates 56 4. The Methods of Matched and Composite Asymptotic Expansions 110 5. Variation of Parameters and Methods of Averaging 159 6. The Method of Multiple Scales 228 7. Asymptotic Solutions of Linear Equations 308 References and Author Index 387 Subject Index 417

  7. β-Lactam antibiotics. Spectroscopy and molecular orbital (MO) calculations . Part I: IR studies of complexation in penicillin-transition metal ion systems and semi-empirical PM3 calculations on simple model compounds

    Science.gov (United States)

    Kupka, Teobald

    1997-12-01

    IR studies were preformed to determine possible transition metal ion binding sites of penicillin. the observed changes in spectral position and shape of characteristic IR bands of cloxacillin in the presence of transition metal ions (both in solutions and in the solid state) indicate formation of M-L complexes with engagement of -COO - and/or -CONH- functional groups. The small shift of νCO towards higher frequencies rules out direct M-L interaction via β-lactam carbonyl. PM3 calculations on simple model compounds (substituted formamide, cyclic ketones, lactams and substituted monocyclic β-lactams) have been performed. All structures were fully optimized and the calculated bond lengths, angles, heats of formation and CO stretching frequencies were discussed to determine the β-lactam binding sites and to explain its susceptibility towards nucleophilic attack (hydrolysis in vitro) and biological activity. The relative changes of calculated values were critically compared with available experimental data and same correlation between structural parameters and in vivo activity was shown.

  8. Development of new geoinformation methods for modelling and prediction of sea level change over different timescales - overview of the project

    Science.gov (United States)

    Niedzielski, T.; Włosińska, M.; Miziński, B.; Hewelt, M.; Migoń, P.; Kosek, W.; Priede, I. G.

    2012-04-01

    sea floor topography and sea level change will be quantified, with a particular emphasis placed on the hypsometric curve and its semi-empirical modelling. Very long-term projections of sea level change will be based on testing statistical hypotheses and trend analyses, but input data will be calculated from theoretical models. Slightly apart from this topic is a notion of nonlinearity that was earlier shown to be present in gridded sea level anomaly time series. Thus, the list of intermediate tasks concludes with a need for a comprehensive interpretation of such irregularities.

  9. expansion method

    Indian Academy of Sciences (India)

    In this paper, we shall apply the (G /G)-expansion method to obtain the exact travelling wave solution of the two-dimensional ... In §3, we apply our method to the mentioned equations. In §4, some conclusions are ..... The exact solution obtained by this method can be used to check computer codes or as initial condition for ...

  10. Projection Methods

    DEFF Research Database (Denmark)

    Wagner, Falko Jens; Poulsen, Mikael Zebbelin

    1999-01-01

    When trying to solve a DAE problem of high index with more traditional methods, it often causes instability in some of the variables, and finally leads to breakdown of convergence and integration of the solution. This is nicely shown in [ESF98, p. 152 ff.].This chapter will introduce projection...... methods as a way of handling these special problems. It is assumed that we have methods for solving normal ODE systems and index-1 systems....

  11. Computing methods

    CERN Document Server

    Berezin, I S

    1965-01-01

    Computing Methods, Volume 2 is a five-chapter text that presents the numerical methods of solving sets of several mathematical equations. This volume includes computation sets of linear algebraic equations, high degree equations and transcendental equations, numerical methods of finding eigenvalues, and approximate methods of solving ordinary differential equations, partial differential equations and integral equations.The book is intended as a text-book for students in mechanical mathematical and physics-mathematical faculties specializing in computer mathematics and persons interested in the

  12. Method 59

    DEFF Research Database (Denmark)

    Kjellsson, G.

    1994-01-01

    OCDE/GD(94)41. Er supplerende rapport til rapport: The OECD Workshop on Methods for Monitoring Organisms in the Environment, Ottawa 14-17 September 1992. Environment Monograph 90.......OCDE/GD(94)41. Er supplerende rapport til rapport: The OECD Workshop on Methods for Monitoring Organisms in the Environment, Ottawa 14-17 September 1992. Environment Monograph 90....

  13. galerkin's methods

    African Journals Online (AJOL)

    user

    CSSS, CSCS, CCSS, CCSC and CCCC plates. (c) Future studies can employ the shape function presented herein and the Galerkin's method to analyze plate. (d) Future studies should use the shape function used herein and Galerkin's method to analyze plate on elastic foundation. (e) It is suggested that further work in this ...

  14. Dosimetry methods

    DEFF Research Database (Denmark)

    McLaughlin, W.L.; Miller, A.; Kovacs, A.

    2003-01-01

    Chemical and physical radiation dosimetry methods, used for the measurement of absorbed dose mainly during the practical use of ionizing radiation, are discussed with respect to their characteristics and fields of application....

  15. Sieve methods

    CERN Document Server

    Halberstam, Heine

    2011-01-01

    Derived from the techniques of analytic number theory, sieve theory employs methods from mathematical analysis to solve number-theoretical problems. This text by a noted pair of experts is regarded as the definitive work on the subject. It formulates the general sieve problem, explores the theoretical background, and illustrates significant applications.""For years to come, Sieve Methods will be vital to those seeking to work in the subject, and also to those seeking to make applications,"" noted prominent mathematician Hugh Montgomery in his review of this volume for the Bulletin of the Ameri

  16. Statistical methods

    CERN Document Server

    Szulc, Stefan

    1965-01-01

    Statistical Methods provides a discussion of the principles of the organization and technique of research, with emphasis on its application to the problems in social statistics. This book discusses branch statistics, which aims to develop practical ways of collecting and processing numerical data and to adapt general statistical methods to the objectives in a given field.Organized into five parts encompassing 22 chapters, this book begins with an overview of how to organize the collection of such information on individual units, primarily as accomplished by government agencies. This text then

  17. PREFACE: 4th Workshop on Theory, Modelling and Computational Methods for Semiconductors (TMCSIV)

    Science.gov (United States)

    Tomić, Stanko; Probert, Matt; Migliorato, Max; Pal, Joydeep

    2014-06-01

    These conference proceedings contain the written papers of the contributions presented at the 4th International Conference on Theory, Modelling and Computational Methods for Semiconductor materials and nanostructures. The conference was held at the MediaCityUK, University of Salford, Manchester, UK on 22-24 January 2014. The previous conferences in this series took place in 2012 at the University of Leeds, in 2010 at St William's College, York and in 2008 at the University of Manchester, UK. The development of high-performance computer architectures is finally allowing the routine use of accurate methods for calculating the structural, thermodynamic, vibrational, optical and electronic properties of semiconductors and their hetero- and nano-structures. The scope of this conference embraces modelling, theory and the use of sophisticated computational tools in semiconductor science and technology, where there is substantial potential for time-saving in R&D. Theoretical approaches represented in this meeting included: Density Functional Theory, Semi-empirical Electronic Structure Methods, Multi-scale Approaches, Modelling of PV devices, Electron Transport, and Graphene. Topics included, but were not limited to: Optical Properties of Quantum Nanostructures including Colloids and Nanotubes, Plasmonics, Magnetic Semiconductors, Photonic Structures, and Electronic Devices. This workshop ran for three days, with the objective of bringing together UK and international leading experts in the theoretical modelling of Group IV, III-V and II-VI semiconductors, as well as students, postdocs and early-career researchers. The first day focused on providing an introduction and overview of this vast field, aimed particularly at students, with several lectures given by recognized experts in various theoretical approaches. The following two days showcased some of the best theoretical research carried out in the UK in this field, with several contributions also from representatives of

  18. Characterization methods

    Energy Technology Data Exchange (ETDEWEB)

    Glass, J.T. [North Carolina State Univ., Raleigh (United States)

    1993-01-01

    Methods discussed in this compilation of notes and diagrams are Raman spectroscopy, scanning electron microscopy, transmission electron microscopy, and other surface analysis techniques (auger electron spectroscopy, x-ray photoelectron spectroscopy, electron energy loss spectroscopy, and scanning tunnelling microscopy). A comparative evaluation of different techniques is performed. In-vacuo and in-situ analyses are described.

  19. Digital Methods

    NARCIS (Netherlands)

    Rogers, R.

    2013-01-01

    In Digital Methods, Richard Rogers proposes a methodological outlook for social and cultural scholarly research on the Web that seeks to move Internet research beyond the study of online culture. It is not a toolkit for Internet research, or operating instructions for a software package; it deals

  20. Contraceptive Methods.

    Science.gov (United States)

    Colquitt, Charlie W; Martin, Tonya S

    2017-02-01

    The prevention of pregnancy remains an important part of the practice of medicine. Contraception can occur at a number of points in the basic reproductive biological process and through a number of contraceptive product options. Pharmacists are health care providers appropriately positioned to assist patients in suitable contraceptive product selection based on their personal situations and lifestyles. This article provides an overview of available products for prevention of pregnancy and associated risks and benefits. Contraceptive products are categorized by their hormonal content and method of action. Hormonal options include oral contraceptive pills, contraceptive patch, implants, injection, intravaginal, and intrauterine devices. Barrier products prevent pregnancy by creating a physical obstacle to the successful fertilization of an egg by sperm. All products and methods are associated with benefits and potential complications that must be considered as patients, and health care providers select the most satisfactory option.

  1. Numerical methods

    OpenAIRE

    Agelet de Saracibar Bosch, Carlos; Boman, Romain; Bussetta, Philippe; Cajas García, Juan Carlos; Cervera Ruiz, Miguel; Chiumenti, Michèle; Coll Sans, Abel; Dadvand, Pooyan; Hernández Ortega, Joaquín Alberto; Houzeaux, Guillaume; Pasenau de Riera, Miguel; Ponthot, Jean Philippe

    2016-01-01

    As one of the results of an ambitious project, this handbook provides a well-structured directory of globally available software tools in the area of Integrated Computational Materials Engineering (ICME). The compilation covers models, software tools, and numerical methods allowing describing electronic, atomistic, and mesoscopic phenomena, which in their combination determine the microstructure and the properties of materials. It reaches out to simulations of component manufacture compris...

  2. Numerical methods

    CERN Document Server

    Dahlquist, Germund

    1974-01-01

    ""Substantial, detailed and rigorous . . . readers for whom the book is intended are admirably served."" - MathSciNet (Mathematical Reviews on the Web), American Mathematical Society.Practical text strikes fine balance between students' requirements for theoretical treatment and needs of practitioners, with best methods for large- and small-scale computing. Prerequisites are minimal (calculus, linear algebra, and preferably some acquaintance with computer programming). Text includes many worked examples, problems, and an extensive bibliography.

  3. Exploration of structure and function in biomolecules through solid-state NMR and computational methods

    Science.gov (United States)

    Heider, Elizabeth M.

    dephasing experiments and 1H-- 13C heteronuclear correlation (HETCOR) experiments. A comparison of spectral data confirms the presence of two molecules in the asymmetric unit for form II (Z'=2) and regions of conformational variation between the two forms are posited. Structural rigidity is found throughout both forms and extends into the alkyl groups at the amine with similarties between form I and form II in this moiety. Likely regions of motion are found around the bond axes formed by C1--C5 in form I. This motion is also observed in one of the two molecules of form II. Tensor differences between the two forms at the tetrahydro-pyrrole center indicate that conformational variation between form I and form II exists in the dihedral angles formed by the atoms C14--C13--C3--C2, O--C12--C2--C1, C10--C5--C1--N1 and C21--C20--N1--C4. Finally, SSNMR is applied in conjunction with quantum mechanical calculations in the analysis of a novel polymorph of the anticancer drug paclitaxel. The three dimensional structure of paclitaxel is established through a combination of SSNMR tensor (13C & 15N) and 1H--13C HETCOR data. With two molecules in the asymmetric unit (Z'=2), this represents the first conformational characterization with Z'>1 established solely by SSNMR. Semi-empirical models are constructed and fitted to experimental data by adjusting the conformation of the paclitaxel models and selecting those conformers which minimize the difference between predicted and measured tensors. This computational grid search exhausively samples the conformation of paclitaxel, utilizing more than 600 independent models. HETCOR data at thirteen key positions provide shift assignment to the asymmetric unit for each comparison. The two distinct molecules of the asymmetric unit possess nearly identical baccatin III moieties with matching conformations of the C10 acetyl moiety. Additionally, both are found to exhibit an extended conformation of the phenylisoserine sidechain at the C13 position

  4. Performance of an integrated approach for prediction of bond dissociation enthalpies of phenols extracted from ginger and tea

    Science.gov (United States)

    Nam, Pham Cam; Chandra, Asit K.; Nguyen, Minh Tho

    2013-01-01

    Integration of the (RO)B3LYP/6-311++G(2df,2p) with the PM6 method into a two-layer ONIOM is found to produce reasonably accurate BDE(O-H)s of phenolic compounds. The chosen ONIOM model contains only two atoms of the breaking bond as the core zone and is able to provide reliable evaluation for BDE(O-H) for phenols and tocopherol. Deviation of calculated values from experiment is ±(1-2) kcal/mol. BDE(O-H) of several curcuminoids and flavanoids extracted from ginger and tea are computed using the proposed model. The BDE(O-H) values of enol curcumin and epigallocatechin gallate are predicted to be 83.3 ± 2.0 and 76.0 ± 2.0 kcal/mol, respectively.

  5. Simultaneous optimization of nanocrystalline SnO2 thin film deposition using multiple linear regressions

    National Research Council Canada - National Science Library

    Ebrahimiasl, Saeideh; Zakaria, Azmi

    2014-01-01

    A nanocrystalline SnO2 thin film was synthesized by a chemical bath method. The parameters affecting the energy band gap and surface morphology of the deposited SnO2 thin film were optimized using a semi-empirical method...

  6. Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions

    Science.gov (United States)

    Witte, Jonathon Kendall

    This thesis is primarily concerned with the development and assessment of electronic structure approaches for intermolecular interactions. Various aspects of existing approaches - most notably the choices of method, grid, and basis set - are examined with respect to performance in novel ways, and new semi-empirical corrections intended to rectify deficiencies in standard methods are introduced.

  7. Casting methods

    Science.gov (United States)

    Marsden, Kenneth C.; Meyer, Mitchell K.; Grover, Blair K.; Fielding, Randall S.; Wolfensberger, Billy W.

    2012-12-18

    A casting device includes a covered crucible having a top opening and a bottom orifice, a lid covering the top opening, a stopper rod sealing the bottom orifice, and a reusable mold having at least one chamber, a top end of the chamber being open to and positioned below the bottom orifice and a vacuum tap into the chamber being below the top end of the chamber. A casting method includes charging a crucible with a solid material and covering the crucible, heating the crucible, melting the material, evacuating a chamber of a mold to less than 1 atm absolute through a vacuum tap into the chamber, draining the melted material into the evacuated chamber, solidifying the material in the chamber, and removing the solidified material from the chamber without damaging the chamber.

  8. WELDING METHOD

    Science.gov (United States)

    Cornell, A.A.; Dunbar, J.V.; Ruffner, J.H.

    1959-09-29

    A semi-automatic method is described for the weld joining of pipes and fittings which utilizes the inert gasshielded consumable electrode electric arc welding technique, comprising laying down the root pass at a first peripheral velocity and thereafter laying down the filler passes over the root pass necessary to complete the weld by revolving the pipes and fittings at a second peripheral velocity different from the first peripheral velocity, maintaining the welding head in a fixed position as to the specific direction of revolution, while the longitudinal axis of the welding head is disposed angularly in the direction of revolution at amounts between twenty minutas and about four degrees from the first position.

  9. IMPLEMENTATION METHOD

    Directory of Open Access Journals (Sweden)

    Cătălin LUPU

    2009-06-01

    Full Text Available In this article presents applications of “Divide et impera” method using object -oriented programming in C #.Main advantage of using the "divide et impera" cost in that it allows software to reduce the complexity of the problem,sub-problems that were being decomposed and simpler data sharing in smaller groups of data (eg sub -algorithmQuickSort. Object-oriented programming means programs with new types that integrates both data and methodsassociated with the creation, processing and destruction of such data. To gain advantages through abstractionprogramming (the program is no longer a succession of processing, but a set of objects to life, have differentproperties, are capable of specific action s and interact in the program. Spoke on instantiation new techniques,derivation and polimorfismul object types.

  10. On method

    Directory of Open Access Journals (Sweden)

    Frederik Kortlandt

    2018-01-01

    Full Text Available The basis of linguistic reconstruction is the comparative method, which starts from the assumption that there is “a stronger affinity, both in the roots of verbs and in the forms of grammar, than could possibly have been produced by accident”, implying the existence of a common source (thus Sir William Jones in 1786. It follows that there must be a possible sequence of developments from the reconstructed system to the attested data. These developments must have been either phonetically regular or analogical. The latter type of change requires a model and a motivation. A theory which does not account for the data in terms of sound laws and well-motivated analogical changes is not a linguistic reconstruction but philosophical speculation.The pre-laryngealist idea that any Proto-Indo-European long vowel became acute in Balto-Slavic is a typical example of philosophical speculation contradicted by the comparative evidence. Other examples are spontaneous glottalization (Jasanoff’s “acute assignment”, unattested anywhere in the world, Jasanoff’s trimoraic long vowels, Eichner’s law, Osthoff’s law, and Szemerényi’s law, which is an instance of circular reasoning. The Balto-Slavic acute continues the Proto-Indo-European laryngeals and the glottalic feature of the traditional Proto-Indo-European “unaspirated voiced” obstruents (Winter’s law. My reconstruction of Proto-Indo-European glottalic obstruents is based on direct evidence from Indo-Iranian, Armenian, Baltic and Germanic and indirect evidence from Indo-Iranian, Greek, Latin and Slavic.

  11. Molecular orbital studies on the Wagner–Meerwein migration in ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The semi-empirical PM3 SCF-MO method is used to investigate the Wagner–Meerwein migration of various groups during the pinacol–pinacolone rearrangement of some acyclic systems. Pina- col first protonates and dehydrates to form a carbocation that undergoes a 1,2-migration to form a proto- nated ketone ...

  12. A novel microbond bundle pullout technique to evaluate the ...

    Indian Academy of Sciences (India)

    2017-07-26

    Jul 26, 2017 ... to be a need to develop a microbond bundle pullout test that is comparable in all aspects to the semi-empirical resin slab/fibre bundle pullout approach [9]. The improvement of the known draw backs of the single fibre microbond pullout method [7], such as the difficulty in formulation and testing (with lack.

  13. A comparative study of direct and indirect solar drying of mango ...

    African Journals Online (AJOL)

    In this work, direct and indirect solar drying parameters of two mango varieties were estimated and compared using direct and indirect solar dryers under the same meteorological conditions. For both drying methods, drying curves were established and fitted using 10 semi-empirical models, drying rate and drying efficiency ...

  14. Estimating forest ecosystem evapotranspiration at multiple temporal scales with a dimension analysis approach

    Science.gov (United States)

    Guoyi Zhou; Ge Sun; Xu Wang; Chuanyan Zhou; Steven G. McNulty; James M. Vose; Devendra M. Amatya

    2008-01-01

    It is critical that evapotranspiration (ET) be quantified accurately so that scientists can evaluate the effects of land management and global change on water availability, streamflow, nutrient and sediment loading, and ecosystem productivity in watersheds. The objective of this study was to derive a new semi-empirical ET modeled using a dimension analysis method that...

  15. Comparison of different force fields for the study of disaccharides

    Science.gov (United States)

    Eighteen empirical force fields and the semi-empirical quantum method PM3CARB-1 were compared for studying ß-cellobiose, a-maltose, and a-galabiose [a-D-Galp-(1'4)-a-D-Galp]. For each disaccharide, the energies of 54 conformers with differing hydroxymethyl, hydroxyl and glycosidic linkage orientatio...

  16. Predicting the reactivity of adhesive starting materials

    Science.gov (United States)

    Anthony H. Conner

    1999-01-01

    Phenolic compounds are important in the production of bonded-wood products. Phenolic compounds in addition to phenol and resorcinol are potential alternative feedstocks for producing adhesives. The reactivity of a wide variety of phenolic compounds with formaldehyde was investigated using semi-empirical and ab initio computational chemistry methods...

  17. Compartmental Model For Uptake Of 137cs By Pine In Forest Soil ...

    African Journals Online (AJOL)

    A compartmental model of soil to pine tree transfer of 137Cs following the Chernobyl nuclear accident is presented. The model was validated using data collected in 1996 at five sites in Northern Ukraine. The transfer constants of 137Cs between model compartments are estimated using a semi-empirical method.

  18. Indentation responses of piezoelectric films

    Science.gov (United States)

    Wang, J. H.; Chen, C. Q.; Lu, T. J.

    Frictionless indentation responses of transversely isotropic piezoelectric film/rigid substrate systems under circular cylindrical indenter (i.e., punch), conical indenter (i.e., cone), and spherical indenter (i.e., sphere) are investigated. Both insulating and conducting indenters are considered. The technique of Hankel transformation is employed to derive the corresponding dual integral equations for the mixed boundary value indentation problems. For the two limiting cases of infinitely thick and infinitely thin piezoelectric films, closed-form solutions are obtained. For piezoelectric films of finite thickness, a numerical method is constructed to solve the dual integral equations and semi-empirical models having only two unknown parameters are proposed for the responses of indentation force, electric charge and electric potential, and contact radius. With the two parameters inferred from the numerical results, the semi-empirical formulae are found to provide good estimates of the indentation responses for the two limiting cases of infinitely thick and thin piezoelectric films, as well as those in between. The inferred parameters in the proposed semi-empirical formulae for normalized indentation force and electric charge are checked against four different piezoelectric materials and are found to be insensitive to the selection of piezoelectric materials. It is believed that the proposed semi-empirical indentation formulae are useful in developing experimental indentation techniques to extract the material properties of piezoelectric films.

  19. Coal - testing methods

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2005-04-01

    This Standard specifies the method for the particle-size analysis, the method for determination of the float and sink characteristics, the method for determination of Hardgrove grindability indices, the method for determination of the crucible swelling number, the method for determination of the swelling properties, the method for determination of the fluidity properties, the method for determination of the coking properties, the method for determination of the fusibility of ash, and the method for determination of Roga indices of coal.

  20. An Improved Newton's Method.

    Science.gov (United States)

    Mathews, John H.

    1989-01-01

    Describes Newton's method to locate roots of an equation using the Newton-Raphson iteration formula. Develops an adaptive method overcoming limitations of the iteration method. Provides the algorithm and computer program of the adaptive Newton-Raphson method. (YP)

  1. Geometric modeling of Plateau borders using the orthographic projection method for closed cell rigid polyurethane foam thermal conductivity prediction

    Science.gov (United States)

    Xu, Jie; Wu, Tao; Peng, Chuang; Adegbite, Stephen

    2017-09-01

    The geometric Plateau border model for closed cell polyurethane foam was developed based on volume integrations of approximated 3D four-cusp hypocycloid structure. The tetrahedral structure of convex struts was orthogonally projected into 2D three-cusp deltoid with three central cylinders. The idealized single unit strut was modeled by superposition. The volume of each component was calculated by geometric analyses. The strut solid fraction f s and foam porosity coefficient δ were calculated based on representative elementary volume of Kelvin and Weaire-Phelan structures. The specific surface area Sv derived respectively from packing structures and deltoid approximation model were put into contrast against strut dimensional ratio ɛ. The characteristic foam parameters obtained from this semi-empirical model were further employed to predict foam thermal conductivity.

  2. Measurements of fluorescence and Coster-Kronig yields for 66Dy using synchrotron radiation induced selective photoionization method

    Science.gov (United States)

    Kaur, Rajnish; Kumar, Anil; Czyzycki, M.; Migliori, A.; Karydas, A. G.; Puri, Sanjiv

    2017-09-01

    The L shell fluorescence (ω1, ω2, ω3) and Coster-Kronig (f12, f13, f23) yields for 66Dy have been deduced from the Li (i = 1-3) sub-shell X-ray intensities measured at different incident photon energies across its Li absorption edge energies. Three sets of photoionization cross sections used for determination of these yields include two sets of theoretical values based on the non-relativistic Hartree-Fock-Slater model and the self-consistent Dirac-Hartree-Fock model, and the third one is that deduced from independently measured mass attenuation coefficients of 66Dy. The present experimental fluorescence and Coster-Kronig yields deduced using the self-consistent Dirac-Hartree-Fock model based photoionization cross sections have been found to be in good agreement with the semi-empirical values tabulated by Krause [1] and the Dirac-Hartree-Slater model based values.

  3. Ensemble Data Mining Methods

    Data.gov (United States)

    National Aeronautics and Space Administration — Ensemble Data Mining Methods, also known as Committee Methods or Model Combiners, are machine learning methods that leverage the power of multiple models to achieve...

  4. From Method to Post Method: A Panacea!

    Science.gov (United States)

    Masouleh, Nima Shakouri

    2012-01-01

    The foundation of language teaching has undergone many changes. The rise and fall of language teaching methods depends upon a variety of factors extrinsic to a method itself and often reflects the influence of profit-seekers and promoters, as well as the forces of the intellectual marketplace. There was always a source of contention among people…

  5. Methodics of obstacle swimming

    OpenAIRE

    Picka, Matěj

    2015-01-01

    Title: Methodics of Obstacle swimming Objective: The objectve of my disertation is to define requirments for Obstacle swimming and present the most effective methods for mastering in this discipline of Military Penthatlon Methods: Methods of pedagogical research Methods or theoretical and empirical research Results: The outcome of this thesis is to create methodics for obstacle swimming, show major mistakes in overcoming obstacles and give examples for ideal training session for swimming itse...

  6. Methods in aquatic bacteriology

    National Research Council Canada - National Science Library

    Austin, B

    1988-01-01

    .... Within these sections detailed chapters consider sampling methods, determination of biomass, isolation methods, identification, the bacterial microflora of fish, invertebrates, plants and the deep...

  7. Study of airfoil trailing edge bluntness noise

    DEFF Research Database (Denmark)

    Zhu, Wei Jun; Shen, Wen Zhong; Sørensen, Jens Nørkær

    2010-01-01

    This paper deals with airfoil trailing edge noise with special focus on airfoils with blunt trailing edges. Two methods are employed to calculate airfoil noise: The flow/acoustic splitting method and the semi-empirical method. The flow/acoustic splitting method is derived from compressible Navier......-Stokes equations. It provides us possibilities to study details about noise generation mechanism. The formulation of the semi-empirical model is based on acoustic analogy and then curve-fitted with experimental data. Due to its high efficiency, such empirical relation is used for purpose of low noise airfoil...... design or optimization. Calculations from both methods are compared with exist experiments. The airfoil blunt noise is found as a function of trailing edge bluntness, Reynolds number, angle of attack, etc....

  8. Empirical modeling of the total electron content in the ionosphere

    Science.gov (United States)

    Gorbachev, O. A.; Ivanov, V. B.; Ivel'Skaya, M. K.

    2012-02-01

    A method of modeling the total electron content (TEC) based on the semi-empirical ionospheric model developed in Irkutsk State University is suggested. Comparison with the Klobuchar model has shown that the proposed method provides a more accurate presentation of TEC. A conclusion is drawn that the use of this method for compensation of the ionospheric error in single-frequency navigation receivers would lead to a substantial increase in the accuracy of their positioning.

  9. Precomputing method lookup

    DEFF Research Database (Denmark)

    Jul, Eric

    2008-01-01

    This paper looks at Method Lookup and discusses the Emerald approach to making Method Lookup more efficient by precomputing method lookup as early as possible — even moving it back into the compilation phase, if possible, thus eliminating method lookup entirely for many simple procedure calls. ...

  10. Advanced differential quadrature methods

    CERN Document Server

    Zong, Zhi

    2009-01-01

    Modern Tools to Perform Numerical DifferentiationThe original direct differential quadrature (DQ) method has been known to fail for problems with strong nonlinearity and material discontinuity as well as for problems involving singularity, irregularity, and multiple scales. But now researchers in applied mathematics, computational mechanics, and engineering have developed a range of innovative DQ-based methods to overcome these shortcomings. Advanced Differential Quadrature Methods explores new DQ methods and uses these methods to solve problems beyond the capabilities of the direct DQ method.After a basic introduction to the direct DQ method, the book presents a number of DQ methods, including complex DQ, triangular DQ, multi-scale DQ, variable order DQ, multi-domain DQ, and localized DQ. It also provides a mathematical compendium that summarizes Gauss elimination, the Runge-Kutta method, complex analysis, and more. The final chapter contains three codes written in the FORTRAN language, enabling readers to q...

  11. Radiochemical method development

    Energy Technology Data Exchange (ETDEWEB)

    Erickson, M.D.; Aldstadt, J.H.; Alvarado, J.S.; Crain, J.S.; Orlandini, K.A.; Smith, L.L.

    1994-09-01

    The authors have developed methods for chemical characterization of the environment under a multitask project that focuses on improvement of radioanalytical methods with an emphasis on faster and cheaper routine methods. The authors have developed improved methods for separation of environmental levels of technetium-99, radium, and actinides from soil and water; separation of actinides from soil and water matrix interferences; and isolation of strontium. They are also developing methods for simultaneous detection of multiple isotopes (including nonradionuclides) by using a new instrumental technique, inductively coupled plasma-mass spectrometry (ICP-MS). The new ICP-MS methods have greater sensitivity and efficiency and could replace many radiometric techniques. They are using flow injection analysis to integrate and automate the separation methods with the ICP-MS methodology. The final product of all activities will be methods that are available (published in the U.S. Department of Energy`s analytical methods compendium) and acceptable for use in regulatory situations.

  12. [Medical Equipment Maintenance Methods].

    Science.gov (United States)

    Liu, Hongbin

    2015-09-01

    Due to the high technology and the complexity of medical equipment, as well as to the safety and effectiveness, it determines the high requirements of the medical equipment maintenance work. This paper introduces some basic methods of medical instrument maintenance, including fault tree analysis, node method and exclusive method which are the three important methods in the medical equipment maintenance, through using these three methods for the instruments that have circuit drawings, hardware breakdown maintenance can be done easily. And this paper introduces the processing methods of some special fault conditions, in order to reduce little detours in meeting the same problems. Learning is very important for stuff just engaged in this area.

  13. Consumer Behavior Research Methods

    DEFF Research Database (Denmark)

    Chrysochou, Polymeros

    2017-01-01

    emphasizes the discussion of primary research methods. Based on the nature of the data primary research methods are further distinguished into qualitative and quantitative. The chapter describes the most important and popular qualitative and quantitative methods. It concludes with an overall evaluation......This chapter starts by distinguishing consumer behavior research methods based on the type of data used, being either secondary or primary. Most consumer behavior research studies phenomena that require researchers to enter the field and collect data on their own, and therefore the chapter...... of the methods and how to improve quality in consumer behavior research methods....

  14. Quasi-Newton Methods

    Science.gov (United States)

    Walker, H. F.

    1978-01-01

    The problem to be solved is formulated precisely and the introduction of quasi-Newton methods is motivated by considering the classical Newton and secant methods and their properties. Three highly successful quasi-Newton methods are surveyed: Broyden's method for the solution of general nonlinear equations, and the Davidon-Fletcher-Powell and Broyden-Fletcher-Goldfarb-Shanno procedures for unconstrained minimization. Finally, the properties of these methods are compared to those of Newton's method and UHMLE in potential applications to maximum-likelihood estimation of parameters in mixture distributions.

  15. Methods for estimating radiation doses received by commercial aircrew.

    Science.gov (United States)

    Lantos, Pierre; Fuller, Nicolas; Bottollier-Depois, Jean-François

    2003-07-01

    Radiation doses received onboard aircraft are monitored in Europe to protect aircrew in accordance with a European Union directive. The French Aviation Authorities have developed a system called SIEVERT, using calculation codes to monitor effective radiation doses. For the galactic cosmic ray component, a 3-D world map of effective dose rates is computed using available operational codes. Detailed flight plans are used to ensure sufficient precision. For the solar particle event component, a semi-empirical model called SiGLE has been developed to calculate a time-dependent map of effective dose rates in the course of the event. SiGLE is based on particle transport code results and measurements during solar particle events onboard Concorde airplanes. We present a comparison of the calculated effective radiation dose and measured dose equivalent for various flights onboard Air France aircraft. The agreement is within 15%, which is about the precision of the state-of-the-art dosimetric measurements. Meteorological effects on the dose calculation appear to be negligible. Preliminary results based on solar particle events observed since 1942 with ionization chambers and neutron monitors are given. The present analysis shows that for the galactic cosmic ray component, monthly world maps based on neutron monitor observations are sufficient to ensure a precision of about 20% on the dose estimate for each flight. For the past 40 yr, according to the model SiGLE, none of the solar events has given an effective radiation dose larger than 1 mSv for flights on the most exposed routes.

  16. Pesticide Analytical Methods

    Science.gov (United States)

    Pesticide manufacturers must develop and submit analytical methods for their pesticide products to support registration of their products under FIFRA. Learn about these methods as well as SOPs for testing of antimicrobial products against three organisms.

  17. MODIFIED METHOD OF LINES

    Directory of Open Access Journals (Sweden)

    Stankevich Anatoliy Nikolaevich

    2016-08-01

    Full Text Available The main idea of the method of solving multidimensional boundary problems is reduction of initial differential equations in partial derivatives to the system of ordinary differential equations. One-dimensional resolving equations allow extending the potential of the method of lines. Although efficient and highly-precise numerical methods have been developed for solution of one-dimensional and initial-boundary value problems their use is impossible in the method of lines. The author considers a new method of lines which is used in order to reduce the dimensionality of multidimensional problems of structural mechanics. The method is used for calculation of thick plates, plates of variable thickness, heterogeneous and multilayered plates. It is proposed to replace finite-difference relations by projection relations which will extend the potential of the method of lines and will allow using the method in the dynamic problems.

  18. TRANSFER PRICING METHODS

    Directory of Open Access Journals (Sweden)

    Olga A. Kirova

    2014-01-01

    Full Text Available This article discusses methods of transfer pricing as a set of methods and operations on the justification of compliance rates in a transaction between related parties market level.

  19. NIOSH Method 7905: Phosphorus

    Science.gov (United States)

    Method 7905 describes procedures for analysis of phosphorus in air samples using GC-FPD. The method is applicable to vapor-phase phosphorus only; if particulate phosphorus is expected, a filter could be used in the sampling train.

  20. Dissolution Methods Database

    Data.gov (United States)

    U.S. Department of Health & Human Services — For a drug product that does not have a dissolution test method in the United States Pharmacopeia (USP), the FDA Dissolution Methods Database provides information on...

  1. SAM Chemical Methods Query

    Science.gov (United States)

    Laboratories measuring target chemical, radiochemical, pathogens, and biotoxin analytes in environmental samples can use this online query tool to identify analytical methods in EPA's Selected Analytical Methods for Environmental Remediation and Recovery

  2. SAM Biotoxin Methods Query

    Science.gov (United States)

    Laboratories measuring target biotoxin analytes in environmental samples can use this online query tool to identify analytical methods included in EPA's Selected Analytical Methods for Environmental Remediation and Recovery for select biotoxins.

  3. SAM Pathogen Methods Query

    Science.gov (United States)

    Laboratories measuring target pathogen analytes in environmental samples can use this online query tool to identify analytical methods in EPA's Selected Analytical Methods for Environmental Remediation and Recovery for select pathogens.

  4. SAM Radiochemical Methods Query

    Science.gov (United States)

    Laboratories measuring target radiochemical analytes in environmental samples can use this online query tool to identify analytical methods in EPA's Selected Analytical Methods for Environmental Remediation and Recovery for select radiochemical analytes.

  5. SAM Methods Query

    Science.gov (United States)

    Laboratories measuring target chemical, radiochemical, pathogens, and biotoxin analytes in environmental samples can use this online query tool to identify analytical methods included in EPA's Selected Analytical Methods for Environmental Remediation

  6. Design Methods in Practice

    DEFF Research Database (Denmark)

    Jensen, Torben Elgaard; Andreasen, Mogens Myrup

    2010-01-01

    on engineering design, and on the other hand the understanding of method use, which has emerged from micro-sociological studies of practice (ethnomethodology). Second, it reviews a number of case studies conducted by engineering students, who were instructed to investigate the actual use of design methods......The paper challenges the dominant and widespread view that a good design method will guarantee a systematic approach as well as certain results. First, it explores the substantial differences between on the one hand the conception of methods implied in Pahl & Beitz’s widely recognized text book...... in Danish companies. The paper concludes that design methods in practice deviate substantially from Pahl & Beitz’s description of method use: The object and problems, which are the starting points for method use, are more contested and less given than generally assumed; The steps of methods are often...

  7. Breakdown curves of carbon-based molecules for astrochemistry

    OpenAIRE

    Chabot, Marin; Béroff, K.; Gratier, P.; Jallat, A.; Wakelam, V.; Sanchez, J.P.; Aguirre, N.; Diaz-Tendero, S.; Alcami, M.; Martin, F.; Hervieux, P.A.

    2015-01-01

    Breakdown curves (BDC), which are energy dependent fragmentation branching ratios, constitute a kind of "identity card" of an excited molecule or cluster. We developed a method for constructing semi-empirical BDC, based on fragmentation measurements and structural known quantities of the considered species. Calculations of BDC have been performed within the statistical M3C theory. We will present a comparison of the two methods for some species and discuss application of these results to astr...

  8. Computational Fluid Dynamics for Missiles

    Science.gov (United States)

    1989-11-01

    MISSILES by J. Hodges November 1989 DL~M* !7!J’nTMN A Approv"d ir public teleaol Distnution Ur- datod Procurement Executive, Ministry of Defence...large computer resources. These methods depend on experimental data- bases as input to a simple theoretical framework. The more comprehensive the...practical difficulties of providing an experimental data- base covering all possible missile configurations, all semi-empirical methods are restricted to a

  9. Development of new model for high explosives detonation parameters calculation

    Directory of Open Access Journals (Sweden)

    Jeremić Radun

    2012-01-01

    Full Text Available The simple semi-empirical model for calculation of detonation pressure and velocity for CHNO explosives has been developed, which is based on experimental values of detonation parameters. Model uses Avakyan’s method for determination of detonation products' chemical composition, and is applicable in wide range of densities. Compared with the well-known Kamlet's method and numerical model of detonation based on BKW EOS, the calculated values from proposed model have significantly better accuracy.

  10. Noise-Measuring Method

    DEFF Research Database (Denmark)

    Diamond, J. M.

    1965-01-01

    A noise-measuring method based on the use of a calibrated noise generator and an output meter with a special scale is described. The method eliminates the effect of noise contributions occurring in the circuits following the device under test.......A noise-measuring method based on the use of a calibrated noise generator and an output meter with a special scale is described. The method eliminates the effect of noise contributions occurring in the circuits following the device under test....

  11. Conformable variational iteration method

    Directory of Open Access Journals (Sweden)

    Omer Acan

    2017-02-01

    Full Text Available In this study, we introduce the conformable variational iteration method based on new defined fractional derivative called conformable fractional derivative. This new method is applied two fractional order ordinary differential equations. To see how the solutions of this method, linear homogeneous and non-linear non-homogeneous fractional ordinary differential equations are selected. Obtained results are compared the exact solutions and their graphics are plotted to demonstrate efficiency and accuracy of the method.

  12. Mixed methods research.

    Science.gov (United States)

    Halcomb, Elizabeth; Hickman, Louise

    2015-04-08

    Mixed methods research involves the use of qualitative and quantitative data in a single research project. It represents an alternative methodological approach, combining qualitative and quantitative research approaches, which enables nurse researchers to explore complex phenomena in detail. This article provides a practical overview of mixed methods research and its application in nursing, to guide the novice researcher considering a mixed methods research project.

  13. Mimetic discretization methods

    CERN Document Server

    Castillo, Jose E

    2013-01-01

    To help solve physical and engineering problems, mimetic or compatible algebraic discretization methods employ discrete constructs to mimic the continuous identities and theorems found in vector calculus. Mimetic Discretization Methods focuses on the recent mimetic discretization method co-developed by the first author. Based on the Castillo-Grone operators, this simple mimetic discretization method is invariably valid for spatial dimensions no greater than three. The book also presents a numerical method for obtaining corresponding discrete operators that mimic the continuum differential and

  14. The Generalized Sturmian Method

    DEFF Research Database (Denmark)

    Avery, James Emil

    2011-01-01

    these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method...... generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrödinger equation. Each method is based on a set of core ideas and this volume aims to explain...

  15. Methods for assessing geodiversity

    Science.gov (United States)

    Zwoliński, Zbigniew; Najwer, Alicja; Giardino, Marco

    2017-04-01

    The accepted systematics of geodiversity assessment methods will be presented in three categories: qualitative, quantitative and qualitative-quantitative. Qualitative methods are usually descriptive methods that are suited to nominal and ordinal data. Quantitative methods use a different set of parameters and indicators to determine the characteristics of geodiversity in the area being researched. Qualitative-quantitative methods are a good combination of the collection of quantitative data (i.e. digital) and cause-effect data (i.e. relational and explanatory). It seems that at the current stage of the development of geodiversity research methods, qualitative-quantitative methods are the most advanced and best assess the geodiversity of the study area. Their particular advantage is the integration of data from different sources and with different substantive content. Among the distinguishing features of the quantitative and qualitative-quantitative methods for assessing geodiversity are their wide use within geographic information systems, both at the stage of data collection and data integration, as well as numerical processing and their presentation. The unresolved problem for these methods, however, is the possibility of their validation. It seems that currently the best method of validation is direct filed confrontation. Looking to the next few years, the development of qualitative-quantitative methods connected with cognitive issues should be expected, oriented towards ontology and the Semantic Web.

  16. Methods of Software Verification

    Directory of Open Access Journals (Sweden)

    R. E. Gurin

    2015-01-01

    Full Text Available This article is devoted to the problem of software verification (SW. Methods of software verification designed to check the software for compliance with the stated requirements such as correctness, system security and system adaptability to small changes in the environment, portability and compatibility, etc. These are various methods both by the operation process and by the way of achieving result. The article describes the static and dynamic methods of software verification and paid attention to the method of symbolic execution. In its review of static analysis are discussed and described the deductive method, and methods for testing the model. A relevant issue of the pros and cons of a particular method is emphasized. The article considers classification of test techniques for each method. In this paper we present and analyze the characteristics and mechanisms of the static analysis of dependencies, as well as their views, which can reduce the number of false positives in situations where the current state of the program combines two or more states obtained both in different paths of execution and in working with multiple object values. Dependences connect various types of software objects: single variables, the elements of composite variables (structure fields, array elements, the size of the heap areas, the length of lines, the number of initialized array elements in the verification code using static methods. The article pays attention to the identification of dependencies within the framework of the abstract interpretation, as well as gives an overview and analysis of the inference tools.Methods of dynamic analysis such as testing, monitoring and profiling are presented and analyzed. Also some kinds of tools are considered which can be applied to the software when using the methods of dynamic analysis. Based on the work a conclusion is drawn, which describes the most relevant problems of analysis techniques, methods of their solutions and

  17. [A scientific reading method].

    Science.gov (United States)

    Moreau, D

    1999-09-01

    To provide high quality services, nursing professionals must be prepared to update their knowledge constantly. To achieve this, various methods are available such as courses, conferences and research projects. All of these methods share one essential intellectual activity, scientific reading. Scientific reading is a complex and demanding activity that requires more than basic reading skills. Many nurses find it boring and arduous, probably because it gives them no pleasure, but especially because they lack a method. In this article, the author proposes a scientific reading method consisting of three stages: an overview approach to the text, a superficial reading, and an in-depth reading of the text. This method is simple, easy to use, and entirely appropriate for scientific reading. The author hopes that this method will give more nurses the desire to read and use scientific literature in the practice of their profession.

  18. Performative Schizoid Method

    DEFF Research Database (Denmark)

    Svabo, Connie

    2016-01-01

    A performative schizoid method is developed as a method contribution to performance as research. The method is inspired by contemporary research in the human and social sciences urging experimentation and researcher engagement with creative and artistic practice. In the article, the method...... is presented and an example is provided of a first exploratory engagement with it. The method is used in a specific project Becoming Iris, making inquiry into arts-based knowledge creation during a three month visiting scholarship at a small, independent visual art academy. Using the performative schizoid...... method in Becoming Iris results in four audio-visual and performance-based productions, centered on an emergent theme of the scholartist as a bird in borrowed feathers. Interestingly, the moral lesson of the fable about the vain jackdaw, who dresses in borrowed peacock feathers and becomes a castout...

  19. Material characterization of structural adhesives in the lap shear mode. M.S. Thesis

    Science.gov (United States)

    Schenck, S. C.; Sancaktar, E.

    1983-01-01

    A general method for characterizing structural adhesives in the bonded lap shear mode is proposed. Two approaches in the form of semi-empirical and theoretical approaches are used. The semi-empirical approach includes Ludwik's and Zhurkov's equations to describe respectively, the failure stresses in the constant strain rate and constant stress loading modes with the inclusion of the temperature effects. The theoretical approach is used to describe adhesive shear stress-strain behavior with the use of viscoelastic or nonlinear elastic constitutive equations. Three different model adhesives are used in the simple lap shear mode with titanium adherends. These adhesives (one of which was developed at NASA Langley Research Center) are currently considered by NASA for possible aerospace applications. Use of different model adhesives helps in assessment of the generality of the method.

  20. MODELAGEM MOLECULAR DE COPOLÍMEROS ACEITADORES E DOADORES DE ELÉTRONS

    Directory of Open Access Journals (Sweden)

    Flavio Filho Martins Reis

    2017-02-01

    Full Text Available With the discovery that some polymers could conduct electricity there was a strong demand for new systems that could reproduce or improve the properties of metallic materials, mainly for ease of synthesis, lower cost, and lightness. Currently, more than 85% of the world production of photovoltaic cells involves the use of crystalline silicon. The introduction of new organic materials with donor and acceptor characteristics has been used to improve the gap properties of the materials. Copolymers formed from benzothiadiazole, fluorene and thiophene with promising photovoltaic properties were theoretically studied. The energetic, structural, electronic and optical properties were obtained with the semi-empirical AM1 method and the optical properties were obtained with the ZINDO semi-empirical method. It is observed from the theoretical study that the electronic and optical properties of the molecules improve when combined the donor and acceptor molecule of electrons.

  1. DYNSTALL: Subroutine package with a dynamic stall model

    Energy Technology Data Exchange (ETDEWEB)

    Bjoerck, Anders [Aeronautical Research Inst. of Sweden, Bromma (Sweden)

    2001-03-01

    A subroutine package, called DYNSTALL, for the calculation of 2D unsteady airfoil aerodynamics is described. The subroutines are written in FORTRAN. DYNSTALL is basically an implementation of the Beddoes-Leishman dynamic stall model. This model is a semi-empirical model for dynamic stall. It includes, however, also models for attached flow unsteady aerodynamics. It is complete in the sense that it treats attached flow as well as separated flow. Semi-empirical means that the model relies on empirically determined constants. Semi because the constants are constants in equations with some physical interpretation. It requires the input of 2D airfoil aerodynamic data via tables as function of angle of attack. The method is intended for use in an aeroelastic code with the aerodynamics solved by blade/element method. DYNSTALL was written to work for any 2D angles of attack relative to the airfoil, e.g. flow from the rear of an airfoil.

  2. Structural Reliability Methods

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager; Madsen, H. O.

    The structural reliability methods quantitatively treat the uncertainty of predicting the behaviour and properties of a structure given the uncertain properties of its geometry, materials, and the actions it is supposed to withstand. This book addresses the probabilistic methods for evaluation...... of structural reliability, including the theoretical basis for these methods. Partial safety factor codes under current practice are briefly introduced and discussed. A probabilistic code format for obtaining a formal reliability evaluation system that catches the most essential features of the nature...

  3. The Feldenkrais method

    OpenAIRE

    Sholl, Robert

    2017-01-01

    In this short article I discuss some strategies in the educational method focused on learning and movement known as the Feldenkrais Method. This was created by the engineer and physicist (also a judo teacher), Mosche Feldenkrais (1904-1984). I will show how this Method can impact upon creative practice referring to the ways in which this was articulated at two conferences held at the University of West London in 2016 and 2017.

  4. Applied iterative methods

    CERN Document Server

    Hageman, Louis A

    1981-01-01

    This graduate-level text examines the practical use of iterative methods in solving large, sparse systems of linear algebraic equations and in resolving multidimensional boundary-value problems. Assuming minimal mathematical background, it profiles the relative merits of several general iterative procedures. Topics include polynomial acceleration of basic iterative methods, Chebyshev and conjugate gradient acceleration procedures applicable to partitioning the linear system into a "red/black" block form, adaptive computational algorithms for the successive overrelaxation (SOR) method, and comp

  5. Qualitative research methods

    National Research Council Canada - National Science Library

    Sofaer, Shoshanna

    2002-01-01

    The use of rigorous qualitative research methods can enhance the development of quality measures, the development and dissemination of comparative quality reports, as well as quality improvement efforts...

  6. Applied Bayesian hierarchical methods

    National Research Council Canada - National Science Library

    Congdon, P

    2010-01-01

    ... . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.2 Posterior Inference from Bayes Formula . . . . . . . . . . . . 1.3 Markov Chain Monte Carlo Sampling in Relation to Monte Carlo Methods: Obtaining Posterior...

  7. Methods in ALFA Alignment

    CERN Document Server

    Melendez, Jordan

    2014-01-01

    This note presents two model-independent methods for use in the alignment of the ALFA forward detectors. Using a Monte Carlo simulated LHC run at \\beta = 90m and \\sqrt{s} = 7 TeV, the Kinematic Peak alignment method is utilized to reconstruct the Mandelstam momentum transfer variable t for single-diractive protons. The Hot Spot method uses fluctuations in the hitmap density to pinpoint particular regions in the detector that could signal a misalignment. Another method uses an error function fit to find the detector edge. With this information, the vertical alignment can be determined.

  8. Studying Aid: Some Methods

    NARCIS (Netherlands)

    D.R. Gasper (Des)

    2003-01-01

    textabstractINVESTIGATING IDEAS, IDEOLOGIES AND PRACTICES This paper presents some methods for trying to make sense of international aid and of its study.1 Some of the methods may be deemed ethnographic; the others are important partners to them, but rather different. In the course of discussing

  9. Improved rational hydrograph method

    Science.gov (United States)

    Crobeddu, E.; Bennis, S.; Rhouzlane, S.

    2007-05-01

    SummaryThis paper presents an improved rational hydrograph method to compute the runoff at the outlet of a small urban catchment. The new formulation, based on the linear system theory, explicitly considers the contributions of pervious and impervious areas, the time variability of rainfall, the initial abstraction on impervious areas and the infiltration on pervious areas. Moreover, the rational method formula appears to be a special case of the proposed rational hydrograph method. A sensitivity analysis conducted on the improved rational hydrograph method has emphasized the most influent parameters. A sequential procedure is proposed to calibrate parameters of the improved rational hydrograph method on the basis of appropriate storm events. The improved rational hydrograph method was applied to 41 rainfall events gauged in 7 different North American and European urban catchments. Runoff computed with the improved rational hydrograph method was compared to measured runoff, as well as to the runoff derived from the nonlinear reservoir model. A good agreement was achieved between simulated and observed runoff hydrographs. Moreover, runoff hydrographs derived with the proposed method are equivalent to those computed with the nonlinear reservoir model.

  10. Structural Reliability Methods

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager; Madsen, H. O.

    The structural reliability methods quantitatively treat the uncertainty of predicting the behaviour and properties of a structure given the uncertain properties of its geometry, materials, and the actions it is supposed to withstand. This book addresses the probabilistic methods for evaluation...

  11. Methods for data classification

    Science.gov (United States)

    Garrity, George [Okemos, MI; Lilburn, Timothy G [Front Royal, VA

    2011-10-11

    The present invention provides methods for classifying data and uncovering and correcting annotation errors. In particular, the present invention provides a self-organizing, self-correcting algorithm for use in classifying data. Additionally, the present invention provides a method for classifying biological taxa.

  12. The PANGLOSS method

    NARCIS (Netherlands)

    Bogaards, K.; Ferreira Pires, Luis; Pras, Aiko; Schot, J.

    1988-01-01

    A method for the development of concurrent and distributed systems is described. The method follows from a project (PANGLOSS) that aims at developing a high performance gateway. It emphasizes the use of a formal description technique (LOTOS) and a cyclic approach. In the cyclic approach, the design

  13. Water treatment method

    Science.gov (United States)

    Martin, Frank S.; Silver, Gary L.

    1991-04-30

    A method for reducing the concentration of any undesirable metals dissolved in contaminated water, such as waste water. The method involves uniformly reacting the contaminated water with an excess amount of solid particulate calcium sulfite to insolubilize the undesirable metal ions, followed by removal thereof and of the unreacted calcium sulfite.

  14. Maps and navigation methods

    Science.gov (United States)

    Duval, A

    1922-01-01

    Different maps and scales are discussed with particular emphasis on their use in aviation. The author makes the observation that current navigation methods are slow and dangerous and should be replaced by scientific methods of navigation based on loxodromy and the use of the compass.

  15. Parallel Adams methods

    NARCIS (Netherlands)

    P.J. van der Houwen; E. Messina

    1998-01-01

    textabstractIn the literature, various types of parallel methods for integrating nonstiff initial-value problems for first-order ordinary differential equation have been proposed. The greater part of them are based on an implicit multistage method in which the implicit relations are solved by the

  16. The TESOL Methods Course.

    Science.gov (United States)

    Grosse, Christine Uber

    1991-01-01

    Presents results of an empirical study of the curriculum of the Teachers of English to Speakers of Other Languages (TESOL) methods course in the United States. Information is provided about the content of the TESOL methods course, its goals, requirements, instructional materials, and common problems, and the identification of possible avenues for…

  17. N ewton's Method

    Indian Academy of Sciences (India)

    of his day and a friend of New- ton, published the method in his book ... lished in 1736 (l}. Keywords. Implicit function theorem,. Sard's theorem, regular value,. Newton-Raphson scheme. GENERAL I ARTICLE. N ewton's Method. Vivek S Borkar ... equation fn(x) = 0 to find Xn+l, where fn is trle lin- ear approximation to f at Xn ...

  18. Research Methods in Education

    Science.gov (United States)

    Check, Joseph; Schutt, Russell K.

    2011-01-01

    "Research Methods in Education" introduces research methods as an integrated set of techniques for investigating questions about the educational world. This lively, innovative text helps students connect technique and substance, appreciate the value of both qualitative and quantitative methodologies, and make ethical research decisions.…

  19. The Method of Archimedes.

    Science.gov (United States)

    Del Grande, John

    1993-01-01

    Describes the method that Archimedes utilized to calculate the volumes of spheres and other solids. The method found the volume of a sphere by comparing the mass of parallel slices of a sphere and a cone with that of a cylinder of known mass. (MDH)

  20. Soybean allergen detection methods

    DEFF Research Database (Denmark)

    Pedersen, Mona H; Holzhauser, Thomas; Bisson, Caroline

    2008-01-01

    Soybean containing products are widely consumed, thus reliable methods for detection of soy in foods are needed in order to make appropriate risk assessment studies to adequately protect soy allergic patients. Six methods were compared using eight food products with a declared content of soy...

  1. Validating Analytical Methods

    Science.gov (United States)

    Ember, Lois R.

    1977-01-01

    The procedures utilized by the Association of Official Analytical Chemists (AOAC) to develop, evaluate, and validate analytical methods for the analysis of chemical pollutants are detailed. Methods validated by AOAC are used by the EPA and FDA in their enforcement programs and are granted preferential treatment by the courts. (BT)

  2. Multiscale and Stabilized Methods

    Science.gov (United States)

    2004-01-01

    Barbosa and Hughes (1992), Codina (1998,2000), Franca and Do Carmo (1989), Franca and Farhat (1995), Franca and Frey (1992), Franca, Frey and Hughes (1992...University of Technology, Austria, July 7-12, 2002. Franca LP, Do Carmo EGD. The Galerkin gradient least-squares method. Computer Methods in Applied

  3. Adaptive method of lines

    CERN Document Server

    Saucez, Ph

    2001-01-01

    The general Method of Lines (MOL) procedure provides a flexible format for the solution of all the major classes of partial differential equations (PDEs) and is particularly well suited to evolutionary, nonlinear wave PDEs. Despite its utility, however, there are relatively few texts that explore it at a more advanced level and reflect the method''s current state of development.Written by distinguished researchers in the field, Adaptive Method of Lines reflects the diversity of techniques and applications related to the MOL. Most of its chapters focus on a particular application but also provide a discussion of underlying philosophy and technique. Particular attention is paid to the concept of both temporal and spatial adaptivity in solving time-dependent PDEs. Many important ideas and methods are introduced, including moving grids and grid refinement, static and dynamic gridding, the equidistribution principle and the concept of a monitor function, the minimization of a functional, and the moving finite elem...

  4. Engaging with mobile methods

    DEFF Research Database (Denmark)

    Jensen, Martin Trandberg

    2014-01-01

    This chapter showcases how mobile methods are more than calibrated techniques awaiting application by tourism researchers, but productive in the enactment of the mobile (Law and Urry, 2004). Drawing upon recent findings deriving from a PhD course on mobility and mobile methods it reveals...... the conceptual ambiguousness of the term ‘mobile methods’. In order to explore this ambiguousness the chapter provides a number of examples deriving from tourism research, to explore how mobile methods are always entangled in ideologies, predispositions, conventions and practice-realities. Accordingly......, the engagements with methods are acknowledged to be always political and contextual, reminding us to avoid essentialist discussions regarding research methods. Finally, the chapter draws on recent fieldwork to extend developments in mobilities-oriented tourism research, by employing auto-ethnography to call...

  5. Methods in Modern Biophysics

    CERN Document Server

    Nölting, Bengt

    2006-01-01

    Incorporating recent dramatic advances, this textbook presents a fresh and timely introduction to modern biophysical methods. An array of new, faster and higher-power biophysical methods now enables scientists to examine the mysteries of life at a molecular level. This innovative text surveys and explains the ten key biophysical methods, including those related to biophysical nanotechnology, scanning probe microscopy, X-ray crystallography, ion mobility spectrometry, mass spectrometry, proteomics, and protein folding and structure. Incorporating much information previously unavailable in tutorial form, Nölting employs worked examples and 267 illustrations to fully detail the techniques and their underlying mechanisms. Methods in Modern Biophysics is written for advanced undergraduate and graduate students, postdocs, researchers, lecturers and professors in biophysics, biochemistry and related fields. Special features in the 2nd edition: • Illustrates the high-resolution methods for ultrashort-living protei...

  6. Evolution of topological order in Xe films on a quasicrystal surface

    OpenAIRE

    Curtarolo, Stefano; Setyawan, Wahyu; Ferralis, Nicola; Diehl, Renee D.; Cole, Milton W.

    2005-01-01

    We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface, Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semi-empirical gas-surface interaction, based on conventional combining rules, and the usual Lennard-Jones Xe-Xe interaction. The resulting adsorption isotherms and calculated structures are consistent with the results of LEED experimental data. The evolution of the bulk film begins in the s...

  7. Through-Flow Calculations in Axial Turbomachinery

    Science.gov (United States)

    1976-10-01

    Glassman , Lewis Research Center, NASA SP-290, 1973. 3. Dzung, L.S.: Schaufelgitter mit dicker Hinterkante, Technical Note BBC, (unpublished) 4...of peak efficiency was taken from - Warner L.S. : ASME Paper 61-WA-37 - Glassman A.J. : NASA TN-D-6702 The method for computing incidence losses is...devise more intelligent ý , flow models whicn will enable us to do semi-empirical simpler calculations. One of the things that I have in mind and has not

  8. Quantum chemical treatment of nivalenol and its tautomers

    Energy Technology Data Exchange (ETDEWEB)

    Tuerker, Lemi [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)], E-mail: lturker@metu.edu.tr; Guemues, Selcuk [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)

    2008-05-01

    Nivalenol, a highly poisonous mycotoxin, and its possible tautomers have been considered theoretically by RHF/6-31G/d,p) and B3LYP/6-31G(d,p) calculations together with a semi-empirical PM3 method. The calculations revealed that some of the tautomers are more stable and exothermic than nivalenol. The calculated IR spectra as well as some geometrical and physicochemical properties of the structures considered have been presented.

  9. Reconstruction of gap-free time series satellite observations of land surface temperature to model spectral soil thermal admittance

    OpenAIRE

    Ghafarian Malamiri, H.R.

    2015-01-01

    The soil thermal properties (soil thermal conductivity, soil heat capacity and soil diffusivity) are the main parameters in the applications that need quantitative information on soil heat transfer. Conventionally, these properties are either measured in situ or estimated by semi-empirical models using the fractions of soil constituents. The use of such methods over large and heterogeneous areas, however, is often costly, timeconsuming and sometimes impractical. This thesis proposes and evalu...

  10. Effect of soil adhesion on tractive performance of single grouser shoe

    OpenAIRE

    葛, 俊

    2016-01-01

    In this study, the semi-empirical method was adopted for conducting the prediction of vehicle performance. The main parts of this study are similar to the bevameter technique. It is consists of two major parts: direct shearing test and penetration test. Furthermore, in order to predict the vehicle performance, three aspects must be known: the single grouser shoe model including the dimensions and the acted pressure; the shearing model (or the failure type of the soil beneath the grouser shoe)...

  11. STRUCTURE – ANTIOXIDANT ACTIVITIES RELATIONSHIP ANALYSIS OF ISOEUGENOL, EUGENOL, VANILIN AND THEIR DERIVATIVES

    OpenAIRE

    Nur Aini; Bambang Purwono; Iqmal Tahir

    2010-01-01

    Structure Activity Relationship (SAR) technique between the theoretical parameters and antioxidant activities of isoeugenol, eugenol, vanillin and their derivatives as Mannich reaction products, have been analyzed. Antioxidant activities were examined by oxidation reaction of oleic acid at 60 °C with b-carotene methods, whereas theoretical parameters of the activities were determined by calculating Bonding Dissociation Enthalpy (BDE) and net charge of oxygen atom(-OH) using AM1 semi empiric m...

  12. Generalized DNA Barcode Design Based on Hamming Codes

    OpenAIRE

    Bystrykh, Leonid V.

    2012-01-01

    The diversity and scope of multiplex parallel sequencing applications is steadily increasing. Critically, multiplex parallel sequencing applications methods rely on the use of barcoded primers for sample identification, and the quality of the barcodes directly impacts the quality of the resulting sequence data. Inspection of the recent publications reveals a surprisingly variable quality of the barcodes employed. Some barcodes are made in a semi empirical fashion, without quantitative conside...

  13. Influence of refraction on wind turbine noise

    OpenAIRE

    Makarewicz, Rufin

    2013-01-01

    A semi-empirical method is applied to calculate the time-average sound level of wind turbine noise generation and propagation. Both are affected by wind shear refraction. Under upwind conditions the partially ensonified zone separates the fully ensonified zone (close to the turbine) and the shadow zone (far away from the turbine). Refraction is described in terms of the wind speed linear profile fitted to the power law profile. The rotating blades are treated as a two-dimensional circular sou...

  14. Theoretical and conformational studies of a series of cannabinoids

    Science.gov (United States)

    Da Silva, Albérico B. F.; Trsic, Milan

    1995-11-01

    The MNDO semi-empirical method is applied to the study of a series of cannabinoids with the aim of providing an improved understanding of the structure-activity relationship (SAR). The conformation of some groups that seem important in the biological activity (psychoactivity) of these compounds is characterized. Some electronic properties, such as atomic net charges and HOMO and LUMO energies, are correlated with the psychoactive effect.

  15. The DTM-2013 thermosphere model

    OpenAIRE

    Bruinsma Sean

    2015-01-01

    Aims – The Drag Temperature Model (DTM) is a semi-empirical model describing the temperature, density, and composition of the Earth’s thermosphere. DTM2013 was developed in the framework of the Advanced Thermosphere Modelling and Orbit Prediction project (ATMOP). It is evaluated and compared with DTM2009, the pre-ATMOP benchmark, and the Committe on Space Research (COSPAR) reference model for atmospheric drag JB2008. Methods – The total density data used in this study, including the hi...

  16. Basics of Bayesian methods.

    Science.gov (United States)

    Ghosh, Sujit K

    2010-01-01

    Bayesian methods are rapidly becoming popular tools for making statistical inference in various fields of science including biology, engineering, finance, and genetics. One of the key aspects of Bayesian inferential method is its logical foundation that provides a coherent framework to utilize not only empirical but also scientific information available to a researcher. Prior knowledge arising from scientific background, expert judgment, or previously collected data is used to build a prior distribution which is then combined with current data via the likelihood function to characterize the current state of knowledge using the so-called posterior distribution. Bayesian methods allow the use of models of complex physical phenomena that were previously too difficult to estimate (e.g., using asymptotic approximations). Bayesian methods offer a means of more fully understanding issues that are central to many practical problems by allowing researchers to build integrated models based on hierarchical conditional distributions that can be estimated even with limited amounts of data. Furthermore, advances in numerical integration methods, particularly those based on Monte Carlo methods, have made it possible to compute the optimal Bayes estimators. However, there is a reasonably wide gap between the background of the empirically trained scientists and the full weight of Bayesian statistical inference. Hence, one of the goals of this chapter is to bridge the gap by offering elementary to advanced concepts that emphasize linkages between standard approaches and full probability modeling via Bayesian methods.

  17. Methods for age estimation

    Directory of Open Access Journals (Sweden)

    D. Sümeyra Demirkıran

    2014-03-01

    Full Text Available Concept of age estimation plays an important role on both civil law and regulation of criminal behaviors. In forensic medicine, age estimation is practiced for individual requests as well for request of the court. In this study it is aimed to compile the methods of age estimation and to make recommendations for the solution of the problems encountered. In radiological method the epiphyseal lines of the bones and views of the teeth are used. In order to estimate the age by comparing bone radiographs; Greulich-Pyle Atlas (GPA, Tanner-Whitehouse Atlas (TWA and “Adli Tıpta Yaş Tayini (ATYT” books are used. Bone age is found to be 2 years older averagely than chronologic age, especially in puberty, according to the forensic age estimations described in the ATYT book. For the age estimation with teeth, Demirjian method is used. In time different methods are developed by modifying Demirjian method. However no accurate method was found. Histopathological studies are done on bone marrow cellularity and dermis cells. No correlation was found between histopathoogical findings and choronologic age. Important ethical and legal issues are brought with current age estimation methods especially in teenage period. Therefore it is required to prepare atlases of bone age compatible with our society by collecting the findings of the studies in Turkey. Another recommendation could be to pay attention to the courts of age raising trials of teenage women and give special emphasis on birth and population records

  18. Numerical methods in metalforming

    Science.gov (United States)

    Rebelo, N.

    1984-09-01

    At the very heart of metal forming analysis is the theory of plasticity. A brief description of this theory is given. The infinitesimal theory of plasticity, simplified by discarding the elastic part of deformation (also known as the flow theory) has produced several approximate methods of analysis that have proved very useful in metal forming. The basic assumptions are presented that lead to the uniform deformation method, the slab method, the upper-bound method and the slip-line field method. The availability of computers with relatively inexpensive, large amounts of number-crunching capabilities fostered the development of the finite element method. Originally used in structural analysis, it rapidly expanded into other fields, and has been applied to metal forming analysis since the early seventies. This is the area in which most of the recent work in this field has been done. The first one is based on the rigid plastic approach (the flow theory) for which the infinitesimal theory of plasticity has been sufficient. It leads to relatively simple formulations which have allowed its users to attack the difficult problems specific to metal forming applications. The second one is based on the more complete elasto-plastic approach which almost always requires a large deformation theory of plasticity. The formulations are more complicated and have followed, if not actually led to, development in the theory itself. This reports ends with an introduction to the fundamental concepts of the finite element method.

  19. Methods for RNA Analysis

    DEFF Research Database (Denmark)

    Olivarius, Signe

    of the transcriptome, 5’ end capture of RNA is combined with next-generation sequencing for high-throughput quantitative assessment of transcription start sites by two different methods. The methods presented here allow for functional investigation of coding as well as noncoding RNA and contribute to future...... RNAs rely on interactions with proteins, the establishment of protein-binding profiles is essential for the characterization of RNAs. Aiming to facilitate RNA analysis, this thesis introduces proteomics- as well as transcriptomics-based methods for the functional characterization of RNA. First, RNA...

  20. Catalytic reforming methods

    Science.gov (United States)

    Tadd, Andrew R; Schwank, Johannes

    2013-05-14

    A catalytic reforming method is disclosed herein. The method includes sequentially supplying a plurality of feedstocks of variable compositions to a reformer. The method further includes adding a respective predetermined co-reactant to each of the plurality of feedstocks to obtain a substantially constant output from the reformer for the plurality of feedstocks. The respective predetermined co-reactant is based on a C/H/O atomic composition for a respective one of the plurality of feedstocks and a predetermined C/H/O atomic composition for the substantially constant output.

  1. Structural Reliability Methods

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager; Madsen, H. O.

    The structural reliability methods quantitatively treat the uncertainty of predicting the behaviour and properties of a structure given the uncertain properties of its geometry, materials, and the actions it is supposed to withstand. This book addresses the probabilistic methods for evaluation...... of structural reliability, including the theoretical basis for these methods. Partial safety factor codes under current practice are briefly introduced and discussed. A probabilistic code format for obtaining a formal reliability evaluation system that catches the most essential features of the nature...... of the uncertainties and their interplay is the developed, step-by-step. The concepts presented are illustrated by numerous examples throughout the text....

  2. Montessori Method and ICTs

    Directory of Open Access Journals (Sweden)

    Athanasios Drigas

    2016-03-01

    Full Text Available This article bridges the gap between the Montessori Method and Information and Communication Technologies (ICTs in contemporary education. It reviews recent research works which recall the Montessori philosophy, principles and didactical tools applying to today’s computers and supporting technologies in children’s learning process. This article reviews how important the stimulation of human senses in the learning process is, as well as the development of Montessori materials using the body and the hand in particular, all according to the Montessori Method along with recent researches over ICTs. Montessori Method within information society age acquires new perspectives, new functionality and new efficacy.

  3. Generalized subspace correction methods

    Energy Technology Data Exchange (ETDEWEB)

    Kolm, P. [Royal Institute of Technology, Stockholm (Sweden); Arbenz, P.; Gander, W. [Eidgenoessiche Technische Hochschule, Zuerich (Switzerland)

    1996-12-31

    A fundamental problem in scientific computing is the solution of large sparse systems of linear equations. Often these systems arise from the discretization of differential equations by finite difference, finite volume or finite element methods. Iterative methods exploiting these sparse structures have proven to be very effective on conventional computers for a wide area of applications. Due to the rapid development and increasing demand for the large computing powers of parallel computers, it has become important to design iterative methods specialized for these new architectures.

  4. Numerical methods using Matlab

    CERN Document Server

    Lindfield, George

    2012-01-01

    Numerical Methods using MATLAB, 3e, is an extensive reference offering hundreds of useful and important numerical algorithms that can be implemented into MATLAB for a graphical interpretation to help researchers analyze a particular outcome. Many worked examples are given together with exercises and solutions to illustrate how numerical methods can be used to study problems that have applications in the biosciences, chaos, optimization, engineering and science across the board. Numerical Methods using MATLAB, 3e, is an extensive reference offering hundreds of use

  5. Methods in mummy research

    DEFF Research Database (Denmark)

    Lynnerup, Niels

    2009-01-01

    Mummies are human remains with preservation of non-bony tissue. Many mummy studies focus on the development and application of non-destructive methods for examining mummies, including radiography, CT-scanning with advanced 3-dimensional visualisations, and endoscopic techniques, as well as minima......Mummies are human remains with preservation of non-bony tissue. Many mummy studies focus on the development and application of non-destructive methods for examining mummies, including radiography, CT-scanning with advanced 3-dimensional visualisations, and endoscopic techniques, as well...... as minimally-destructive chemical, physical and biological methods for, e.g., stable isotopes, trace metals and DNA....

  6. Method for inducing hypothermia

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Lance B [Chicago, IL; Hoek, Terry Vanden [Chicago, IL; Kasza, Kenneth E [Palos Park, IL

    2008-09-09

    Systems for phase-change particulate slurry cooling equipment and methods to induce hypothermia in a patient through internal and external cooling are provided. Subcutaneous, intravascular, intraperitoneal, gastrointestinal, and lung methods of cooling are carried out using saline ice slurries or other phase-change slurries compatible with human tissue. Perfluorocarbon slurries or other slurry types compatible with human tissue are used for pulmonary cooling. And traditional external cooling methods are improved by utilizing phase-change slurry materials in cooling caps and torso blankets.

  7. Method for inducing hypothermia

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Lance B.; Hoek, Terry Vanden; Kasza, Kenneth E.

    2005-11-08

    Systems for phase-change particulate slurry cooling equipment and methods to induce hypothermia in a patient through internal and external cooling are provided. Subcutaneous, intravascular, intraperitoneal, gastrointestinal, and lung methods of cooling are carried out using saline ice slurries or other phase-change slurries compatible with human tissue. Perfluorocarbon slurries or other slurry types compatible with human tissue are used for pulmonary cooling. And traditional external cooling methods are improved by utilizing phase-change slurry materials in cooling caps and torso blankets.

  8. Method for inducing hypothermia

    Energy Technology Data Exchange (ETDEWEB)

    Becker, Lance B. (Chicago, IL); Hoek, Terry Vanden (Chicago, IL); Kasza, Kenneth E. (Palos Park, IL)

    2003-04-15

    Systems for phase-change particulate slurry cooling equipment and methods to induce hypothermia in a patient through internal and external cooling are provided. Subcutaneous, intravascular, intraperitoneal, gastrointestinal, and lung methods of cooling are carried out using saline ice slurries or other phase-change slurries compatible with human tissue. Perfluorocarbon slurries or other slurry types compatible with human tissue are used for pulmonary cooling. And traditional external cooling methods are improved by utilizing phase-change slurry materials in cooling caps and torso blankets.

  9. Analytical modeling and numerical optimization of the biosurfactants production in solid-state fermentation by Aspergillus fumigatus - doi: 10.4025/actascitechnol.v36i1.17818

    Directory of Open Access Journals (Sweden)

    Gabriel Castiglioni

    2014-01-01

    Full Text Available This is an experimental, analytical and numerical study to optimize the biosurfactants production in solid-state fermentation of a medium containing rice straw and minced rice bran inoculated with Aspergillus fumigatus. The goal of this work was to analytically model the biosurfactants production in solid-state fermentation into a column fixed bed bioreactor. The Least-Squares Method was used to adjust the emulsification activity experimental values to a quadratic function semi-empirical model. Control variables were nutritional conditions, the fermentation time and the aeration. The mathematical model is validated against experimental results and then used to predict the maximum emulsification activity for different nutritional conditions and aerations. Based on the semi-empirical model the maximum emulsification activity with no additional hydrocarbon sources was 8.16 UE·g-1 for 112 hours. When diesel oil was used the predicted maximum emulsification activity was 8.10 UE·g-1 for 108 hours.

  10. Ab Initio f values for Fe II J=9/2 ->9/2^o transitions

    Science.gov (United States)

    Beck, Donald

    2005-05-01

    Relativistic configuration interaction f values have been obtained for 264 transitions between the lowest 12 J=9/2 and the 22 J=9/2^o levels. Length and velocity gauges agree to 3.8% for in-shell transitions and 10.0% for shell jump transitions. Two J=9/2^o levels are so nearly degenerate that it was necessary to introduce a semi-empirical correction to produce the correct level ordering. The results are in overall good agreement with the semi-empirical results of Kurucz ootnotetextR. L. Kurucz, http://kurucz.harvard.edu/atoms/2601/ and Raassen ootnotetextA. J. J. Raasen, ftp://ftp.wins.uva.nl/pub/orth/iron/FeII.E1 (1999). An efficient method of including magnetic Breit effects in the energy matrix is presented.

  11. Application of a Coated Film Catalyst Layer Model to a High Temperature Polymer Electrolyte Membrane Fuel Cell with Low Catalyst Loading Produced by Reactive Spray Deposition Technology

    Directory of Open Access Journals (Sweden)

    Timothy D. Myles

    2015-10-01

    Full Text Available In this study, a semi-empirical model is presented that correlates to previously obtained experimental overpotential data for a high temperature polymer electrolyte membrane fuel cell (HT-PEMFC. The goal is to reinforce the understanding of the performance of the cell from a modeling perspective. The HT-PEMFC membrane electrode assemblies (MEAs were constructed utilizing an 85 wt. % phosphoric acid doped Advent TPS® membranes for the electrolyte and gas diffusion electrodes (GDEs manufactured by Reactive Spray Deposition Technology (RSDT. MEAs with varying ratios of PTFE binder to carbon support material (I/C ratio were manufactured and their performance at various operating temperatures was recorded. The semi-empirical model derivation was based on the coated film catalyst layer approach and was calibrated to the experimental data by a least squares method. The behavior of important physical parameters as a function of I/C ratio and operating temperature were explored.

  12. Lean Government Methods Guide

    Science.gov (United States)

    This Guide focuses primarily on Lean production, which is an organizational improvement philosophy and set of methods that originated in manufacturing but has been expanded to government and service sectors.

  13. Withdrawal Method (Coitus Interruptus)

    Science.gov (United States)

    ... fluid and pregnancy Withdrawal method (coitus interruptus) About Advertisement Mayo Clinic does not endorse companies or products. ... a Job Site Map About This Site Twitter Facebook Google YouTube Pinterest Mayo Clinic is a not- ...

  14. Methods for cellobiosan utilization

    Energy Technology Data Exchange (ETDEWEB)

    Linger, Jeffrey; Beckham, Gregg T.

    2017-07-11

    Disclosed herein are enzymes useful for the degradation of cellobiosan in materials such a pyrolysis oils. Methods of degrading cellobiosan using enzymes or organisms expressing the same are also disclosed.

  15. Compressive Spectral Renormalization Method

    CERN Document Server

    Bayindir, Cihan

    2016-01-01

    In this paper a novel numerical scheme for finding the sparse self-localized states of a nonlinear system of equations with missing spectral data is introduced. As in the Petviashivili's and the spectral renormalization method, the governing equation is transformed into Fourier domain, but the iterations are performed for far fewer number of spectral components (M) than classical versions of the these methods with higher number of spectral components (N). After the converge criteria is achieved for M components, N component signal is reconstructed from M components by using the l1 minimization technique of the compressive sampling. This method can be named as compressive spectral renormalization (CSRM) method. The main advantage of the CSRM is that, it is capable of finding the sparse self-localized states of the evolution equation(s) with many spectral data missing.

  16. Concrete compositions and methods

    Science.gov (United States)

    Chen, Irvin; Lee, Patricia Tung; Patterson, Joshua

    2015-06-23

    Provided herein are compositions, methods, and systems for cementitious compositions containing calcium carbonate compositions and aggregate. The compositions find use in a variety of applications, including use in a variety of building materials and building applications.

  17. Methods in Modern Biophysics

    CERN Document Server

    Nölting, Bengt

    2010-01-01

    Incorporating recent dramatic advances, this textbook presents a fresh and timely introduction to modern biophysical methods. An array of new, faster and higher-power biophysical methods now enables scientists to examine the mysteries of life at a molecular level. This innovative text surveys and explains the ten key biophysical methods, including those related to biophysical nanotechnology, scanning probe microscopy, X-ray crystallography, ion mobility spectrometry, mass spectrometry, proteomics, and protein folding and structure. Incorporating much information previously unavailable in tutorial form, Nölting employs worked examples and about 270 illustrations to fully detail the techniques and their underlying mechanisms. Methods in Modern Biophysics is written for advanced undergraduate and graduate students, postdocs, researchers, lecturers, and professors in biophysics, biochemistry and related fields. Special features in the 3rd edition: Introduces rapid partial protein ladder sequencing - an important...

  18. Stochastic optimization methods

    CERN Document Server

    Marti, Kurt

    2005-01-01

    Optimization problems arising in practice involve random parameters. For the computation of robust optimal solutions, i.e., optimal solutions being insensitive with respect to random parameter variations, deterministic substitute problems are needed. Based on the distribution of the random data, and using decision theoretical concepts, optimization problems under stochastic uncertainty are converted into deterministic substitute problems. Due to the occurring probabilities and expectations, approximative solution techniques must be applied. Deterministic and stochastic approximation methods and their analytical properties are provided: Taylor expansion, regression and response surface methods, probability inequalities, First Order Reliability Methods, convex approximation/deterministic descent directions/efficient points, stochastic approximation methods, differentiation of probability and mean value functions. Convergence results of the resulting iterative solution procedures are given.

  19. Continuation Newton methods

    Czech Academy of Sciences Publication Activity Database

    Axelsson, Owe; Sysala, Stanislav

    2015-01-01

    Roč. 70, č. 11 (2015), s. 2621-2637 ISSN 0898-1221 R&D Projects: GA ČR GA13-18652S Institutional support: RVO:68145535 Keywords : system of nonlinear equations * Newton method * load increment method * elastoplasticity Subject RIV: IN - Informatics, Computer Science Impact factor: 1.398, year: 2015 http://www.sciencedirect.com/science/article/pii/S0898122115003818

  20. Method of treating depression

    Energy Technology Data Exchange (ETDEWEB)

    Henn, Fritz

    2013-04-09

    Methods for treatment of depression-related mood disorders in mammals, particularly humans are disclosed. The methods of the invention include administration of compounds capable of enhancing glutamate transporter activity in the brain of mammals suffering from depression. ATP-sensitive K.sup.+ channel openers and .beta.-lactam antibiotics are used to enhance glutamate transport and to treat depression-related mood disorders and depressive symptoms.

  1. Method of treating depression

    Science.gov (United States)

    Henn, Fritz [East Patchogue, NY

    2012-01-24

    Methods for treatment of depression-related mood disorders in mammals, particularly humans are disclosed. The methods of the invention include administration of compounds capable of enhancing glutamate transporter activity in the brain of mammals suffering from depression. ATP-sensitive K.sup.+ channel openers and .beta.-lactam antibiotics are used to enhance glutamate transport and to treat depression-related mood disorders and depressive symptoms.

  2. Method of peat recovery

    Energy Technology Data Exchange (ETDEWEB)

    Sheyde, V.P.; Remizov, V.V.; Serov, N.N.

    1982-07-07

    The proposed method of peat recovery includes cutting bricks from the bed, and lifting and storing them in drying platforms. In order to increase efficiency of the recovery process, the peat is excavated from longitudinal parallel strips located between peat brick cutting strips at the same time as bricks are cut from the bed. The deep-slit method is used. The depth of excavation strips is greater than the depth of the strips that are cut.

  3. Universality of Newton's method

    OpenAIRE

    Ramm, A. G.

    2009-01-01

    Convergence of the classical Newton's method and its DSM version for solving operator equations $F(u)=h$ is proved without any smoothness assumptions on $F'(u)$. It is proved that every solvable equation $F(u)=f$ can be solved by Newton's method if the initial approximation is sufficiently close to the solution and $||[F'(y)]^{-1}||\\leq m$, where $m>0$ is a constant.

  4. Methods of experimental physics

    CERN Document Server

    Williams, Dudley

    1962-01-01

    Methods of Experimental Physics, Volume 3: Molecular Physics focuses on molecular theory, spectroscopy, resonance, molecular beams, and electric and thermodynamic properties. The manuscript first considers the origins of molecular theory, molecular physics, and molecular spectroscopy, as well as microwave spectroscopy, electronic spectra, and Raman effect. The text then ponders on diffraction methods of molecular structure determination and resonance studies. Topics include techniques of electron, neutron, and x-ray diffraction and nuclear magnetic, nuclear quadropole, and electron spin reson

  5. Multicriteria identification sets method

    Science.gov (United States)

    Kamenev, G. K.

    2016-11-01

    A multicriteria identification and prediction method for mathematical models of simulation type in the case of several identification criteria (error functions) is proposed. The necessity of the multicriteria formulation arises, for example, when one needs to take into account errors of completely different origins (not reducible to a single characteristic) or when there is no information on the class of noise in the data to be analyzed. An identification sets method is described based on the approximation and visualization of the multidimensional graph of the identification error function and sets of suboptimal parameters. This method allows for additional advantages of the multicriteria approach, namely, the construction and visual analysis of the frontier and the effective identification set (frontier and the Pareto set for identification criteria), various representations of the sets of Pareto effective and subeffective parameter combinations, and the corresponding predictive trajectory tubes. The approximation is based on the deep holes method, which yields metric ɛ-coverings with nearly optimal properties, and on multiphase approximation methods for the Edgeworth-Pareto hull. The visualization relies on the approach of interactive decision maps. With the use of the multicriteria method, multiple-choice solutions of identification and prediction problems can be produced and justified by analyzing the stability of the optimal solution not only with respect to the parameters (robustness with respect to data) but also with respect to the chosen set of identification criteria (robustness with respect to the given collection of functionals).

  6. METAGRAPH VISUALIZATION METHOD

    Directory of Open Access Journals (Sweden)

    O. S. Kryvenko

    2014-05-01

    Full Text Available Analysis of visualization techniques for various types of graphs is done. Conclusion about the relevance of method development for metagraph visualizing is made. The paper deals with issues that arise when solving the problem of metagraph visualization, such as: the placement of nodes that belong to metavertices and do not belong to them, figures intersection of metavertices. These problems are exemplified. Criteria are proposed for the final image to be considered coherent, understandable for users and corresponding to a predetermined metagraph. The problem of metagraph visualization is posed. The method based on the principles of force algorithms is proposed for the problem solving. The rules for forces between metagraph nodes are defined in the framework of the method. These forces depend on nodes type between which they are performed and the presence of edges between them. This method does not involve human intervention during the formation of the image, thus saving time at frequent changes that require rebuilding of the image. The resulting image gives the possibility to portray clearly the entities of the subject area and the links between them. Graphical analysis methods can be applied to the image. Areas for the future researches are identified. They are: minimization of the number of edges intersections and the area occupied by the resulting image. Results of the modified visualization method can improve the visual metagraph representation.

  7. [Barrier methods of contraception].

    Science.gov (United States)

    Goldsmith, A; Edelman, D A

    1982-01-01

    Vaginal methods of contraception were the earliest types used and some references to them date back to antiquity. Most of the vaginal contraceptive agents identified by the ancient Greeks, Indians, Japanese, and Chinese have been found in modern laboratory tests to have spermicidal properties, but it is doubtful that the methods were fully reliable or were used by many people. During the 19th century the condom, vaginal spermicides, and diaphragm became available. The development of nonoxynol-9 and other nonirritating but effective spermicidal agents improved vaginal contraceptives greatly by the 1950s, but starting in the 1960s newer methods began to replace the vaginal methods. Interest in barrier methods has been reawakened somewhat by concern about the health effects of hormonal methods. At present all barrier methods leave something to be desired. Failure rates of 3-30% for barrier methods in general have been estimated, but the higher rates are believed due to incorrect or inconsistent use. Theoretical failure rates of condoms and diaphragms have been estimated at 3/100 women-years, but in actual use failure rates may reach 15 for condoms and 13 for diaphragms used with spermicides. Use-effectiveness rates are greatly influenced by motivation. For a variety of reasons, the acceptability of barrier methods is low, especially in developing countries. New developments in spermicidal agents include sperm inhibitors, which impede the fertilizing capacity of sperm rather than attempting a spermicidal effect; a number of such agents have been studied and have proven more effective in animal tests than conventional spermicides. Neosampoon, a new spermicidal foam, has attracted an increasing number of users, especially in developing countries. A new condom, made of thin polymers and containing a standard dose of nonoxynol-9, has been designed to dissolve in the vaginal fluid. Further studies are needed of its acceptability, efficacy, and side effects before it becomes

  8. Surrogate methods in geophysics

    Science.gov (United States)

    Christiansen, Bo

    2017-04-01

    When testing complicated null-hypotheses where closed analytic expressions are not available we often rely on Monte Carlo methods to produce artificial surrogate data. However, many geophysical time-series have internal structures ranging from the correlations of simple first order auto-regression processes to more complex structures such as pseudo-periodic behavior. Forcing wrong assumptions - in the extreme case, independence - on the artificial data may lead to serious errors such as overestimation of the number of degrees of freedom and therefore also overestimation of p-values and unwarranted acceptance of null-hypotheses. Ideally, the artificial data should therefore fulfill the considered null-hypothesis but in all other aspects be statistically similar to the original data. Such aspects may include temporal correlations, power-spectra, distributions, pseudo-periodicity, and temporal asymmetry. Artificial surrogate data are also used for other purposes such as testing new algorithms on data with a specified structure. The aim of the present paper is to review the different methods to generate artificial data. We include methods based on randomizing the phases of the Fourier spectrum, pseudo-periodic surrogates based on drawing analogs in reconstructed (embedded) phase-space, ARMA processes, methods based on wavelets, and two new approaches based on Empirical Mode Decomposition and Singular Spectrum analysis. The different methods are applied to univariate time-series of different levels of complexity such as the El Nino-Southern Oscillation, the Quasi-biennial oscillation, and the Vostok ice core. The methods' abilities to faithfully reproduce the salient features of the original time-series are compared. We also investigate the possibilities of extending the methods to multivariate fields.

  9. The lod score method.

    Science.gov (United States)

    Rice, J P; Saccone, N L; Corbett, J

    2001-01-01

    The lod score method originated in a seminal article by Newton Morton in 1955. The method is broadly concerned with issues of power and the posterior probability of linkage, ensuring that a reported linkage has a high probability of being a true linkage. In addition, the method is sequential, so that pedigrees or lod curves may be combined from published reports to pool data for analysis. This approach has been remarkably successful for 50 years in identifying disease genes for Mendelian disorders. After discussing these issues, we consider the situation for complex disorders, where the maximum lod score (MLS) statistic shares some of the advantages of the traditional lod score approach but is limited by unknown power and the lack of sharing of the primary data needed to optimally combine analytic results. We may still learn from the lod score method as we explore new methods in molecular biology and genetic analysis to utilize the complete human DNA sequence and the cataloging of all human genes.

  10. Methods of Melanoma Detection.

    Science.gov (United States)

    Leachman, Sancy A; Cassidy, Pamela B; Chen, Suephy C; Curiel, Clara; Geller, Alan; Gareau, Daniel; Pellacani, Giovanni; Grichnik, James M; Malvehy, Josep; North, Jeffrey; Jacques, Steven L; Petrie, Tracy; Puig, Susana; Swetter, Susan M; Tofte, Susan; Weinstock, Martin A

    2016-01-01

    Detection and removal of melanoma, before it has metastasized, dramatically improves prognosis and survival. The purpose of this chapter is to (1) summarize current methods of melanoma detection and (2) review state-of-the-art detection methods and technologies that have the potential to reduce melanoma mortality. Current strategies for the detection of melanoma range from population-based educational campaigns and screening to the use of algorithm-driven imaging technologies and performance of assays that identify markers of transformation. This chapter will begin by describing state-of-the-art methods for educating and increasing awareness of at-risk individuals and for performing comprehensive screening examinations. Standard and advanced photographic methods designed to improve reliability and reproducibility of the clinical examination will also be reviewed. Devices that magnify and/or enhance malignant features of individual melanocytic lesions (and algorithms that are available to interpret the results obtained from these devices) will be compared and contrasted. In vivo confocal microscopy and other cellular-level in vivo technologies will be compared to traditional tissue biopsy, and the role of a noninvasive "optical biopsy" in the clinical setting will be discussed. Finally, cellular and molecular methods that have been applied to the diagnosis of melanoma, such as comparative genomic hybridization (CGH), fluorescent in situ hybridization (FISH), and quantitative reverse transcriptase polymerase chain reaction (qRT-PCR), will be discussed.

  11. Methods-in-Place

    Directory of Open Access Journals (Sweden)

    Lynn Barwin

    2015-12-01

    Full Text Available A collaborative research project with Noojmowin Teg Health Centre on Manitoulin Island, Ontario, examined the impacts of traditional medicine workshops on participants’ perceptions of culture, health, and environment. Methods used in this research turned out to be as revealing as the results themselves. This article examines how geography and the social, physical, and affective elements of place inform research methodology and challenges the idea that qualitative methods can be applied generically irrespective of the context. While researchers reflect on the role of (social place in influencing the research process and results, we argue that the place of research should also be taken into account to adopt and develop methodologies and data collection methods that are locally and culturally relevant. We discuss how “art voice” was a highly appropriate method in a community that has a rich history and contemporary culture of visual art. This article contributes to the growing movement toward seeking culturally relevant, community-based decolonizing methods, particularly in the context of Indigenous health research.

  12. Epitope prediction methods

    DEFF Research Database (Denmark)

    Karosiene, Edita

    Major histocompatibility complex (MHC) molecules play a crucial role in adaptive immunity by sampling peptides from self and non-self proteins to be recognised by the immune system. MHC molecules present peptides on cell surfaces for recognition by CD8+ and CD4+ T lymphocytes that can initiate......-MHC prediction methods, and over the last decade several such methods have been successfully developed and used for epitope discovery purposes. My PhD project has been dedicated to improve methods for predicting peptide-MHC interactions by developing new strategies for training prediction algorithms based...... virus. The analysis demonstrated the absence of distinct regions of higher epitope density within the virus polyprotein. Also, the density of epitopes among different proteins was demonstrated to mostly depend on protein length and amino acid composition, underlining the importance of identifying...

  13. Sampling system and method

    Energy Technology Data Exchange (ETDEWEB)

    Decker, David L.; Lyles, Brad F.; Purcell, Richard G.; Hershey, Ronald Lee

    2017-03-07

    In one embodiment, the present disclosure provides an apparatus and method for supporting a tubing bundle during installation or removal. The apparatus includes a clamp for securing the tubing bundle to an external wireline. In various examples, the clamp is external to the tubing bundle or integral with the tubing bundle. According to one method, a tubing bundle and wireline are deployed together and the tubing bundle periodically secured to the wireline using a clamp. In another embodiment, the present disclosure provides an apparatus and method for coupling conduit segments together. A first pump obtains a sample and transmits it through a first conduit to a reservoir accessible by a second pump. The second pump further conducts the sample from the reservoir through a second conduit. In a specific example, one or more clamps are used to connect the first and/or second conduits to an external wireline.

  14. Relativistic methods for chemists

    CERN Document Server

    Barysz, Maria

    2010-01-01

    "Relativistic Methods for Chemists", written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

  15. Energy methods in dynamics

    CERN Document Server

    Le, Khanh Chau

    2012-01-01

    The above examples should make clear the necessity of understanding the mechanism of vibrations and waves in order to control them in an optimal way. However vibrations and waves are governed by differential equations which require, as a rule, rather complicated mathematical methods for their analysis. The aim of this textbook is to help students acquire both a good grasp of the first principles from which the governing equations can be derived, and the adequate mathematical methods for their solving. Its distinctive features, as seen from the title, lie in the systematic and intensive use of Hamilton's variational principle and its generalizations for deriving the governing equations of conservative and dissipative mechanical systems, and also in providing the direct variational-asymptotic analysis, whenever available, of the energy and dissipation for the solution of these equations. It will be demonstrated that many well-known methods in dynamics like those of Lindstedt-Poincare, Bogoliubov-Mitropolsky, Ko...

  16. Robust iterative methods

    Energy Technology Data Exchange (ETDEWEB)

    Saadd, Y.

    1994-12-31

    In spite of the tremendous progress achieved in recent years in the general area of iterative solution techniques, there are still a few obstacles to the acceptance of iterative methods in a number of applications. These applications give rise to very indefinite or highly ill-conditioned non Hermitian matrices. Trying to solve these systems with the simple-minded standard preconditioned Krylov subspace methods can be a frustrating experience. With the mathematical and physical models becoming more sophisticated, the typical linear systems which we encounter today are far more difficult to solve than those of just a few years ago. This trend is likely to accentuate. This workshop will discuss (1) these applications and the types of problems that they give rise to; and (2) recent progress in solving these problems with iterative methods. The workshop will end with a hopefully stimulating panel discussion with the speakers.

  17. Grid generation methods

    CERN Document Server

    Liseikin, Vladimir D

    2017-01-01

    This new edition provides a description of current developments relating to grid methods, grid codes, and their applications to actual problems. Grid generation methods are indispensable for the numerical solution of differential equations. Adaptive grid-mapping techniques, in particular, are the main focus and represent a promising tool to deal with systems with singularities. This 3rd edition includes three new chapters on numerical implementations (10), control of grid properties (11), and applications to mechanical, fluid, and plasma related problems (13). Also the other chapters have been updated including new topics, such as curvatures of discrete surfaces (3). Concise descriptions of hybrid mesh generation, drag and sweeping methods, parallel algorithms for mesh generation have been included too. This new edition addresses a broad range of readers: students, researchers, and practitioners in applied mathematics, mechanics, engineering, physics and other areas of applications.

  18. Method of spraying

    Energy Technology Data Exchange (ETDEWEB)

    Burminskiy, E.P.; Karpenko, V.M.; Remizov, A.V.

    1981-01-01

    In the proposed method for spraying fluid or gas, expansion of the regulation range is achieved because regulation of the supply of the sprayer is done by changing the ratio of consumption of its streams. The device for realizing the method contains outer and inner annular collectors for supply of the sprayer with corresponding outlet nozzles, and also annular fuel slits. The streams of spraying agent flowing from the group of nozzles freely penetrate each other and form two streams. One of the streams in the form of a converging cone is directed to the central zone of the spray (S) and the other in the form of a diverging cone into the peripheral zone. With regulation of the ratio of flow of the sprayer, the spray is expanded or constricted. Thus, the proposed method makes it possible in broad limits to regulate the form of the spray and to guarantee high quality of spraying with any angle of opening of the spray.

  19. Unorthodox theoretical methods

    Energy Technology Data Exchange (ETDEWEB)

    Nedd, Sean [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    The use of the ReaxFF force field to correlate with NMR mobilities of amine catalytic substituents on a mesoporous silica nanosphere surface is considered. The interfacing of the ReaxFF force field within the Surface Integrated Molecular Orbital/Molecular Mechanics (SIMOMM) method, in order to replicate earlier SIMOMM published data and to compare with the ReaxFF data, is discussed. The development of a new correlation consistent Composite Approach (ccCA) is presented, which incorporates the completely renormalized coupled cluster method with singles, doubles and non-iterative triples corrections towards the determination of heats of formations and reaction pathways which contain biradical species.

  20. Methods for pretreating biomass

    Energy Technology Data Exchange (ETDEWEB)

    Balan, Venkatesh; Dale, Bruce E; Chundawat, Shishir; Sousa, Leonardo

    2017-05-09

    A method for pretreating biomass is provided, which includes, in a reactor, allowing gaseous ammonia to condense on the biomass and react with water present in the biomass to produce pretreated biomass, wherein reactivity of polysaccharides in the biomass is increased during subsequent biological conversion as compared to the reactivity of polysaccharides in biomass which has not been pretreated. A method for pretreating biomass with a liquid ammonia and recovering the liquid ammonia is also provided. Related systems which include a biochemical or biofuel production facility are also disclosed.

  1. Hyman's method revisited

    Science.gov (United States)

    Galántai, A.; Hegedus, C. J.

    2009-04-01

    The QR algorithm is considered one of the most reliable methods for computing matrix eigenpairs. However, it is unable to detect multiple eigenvalues and Jordan blocks. Matlab's eigensolver returns heavily perturbed eigenvalues and eigenvectors in such cases and there is no hint for possible principal vectors. This paper calls attention to Hyman's method as it is applicable for computing principal vectors and higher derivatives of the characteristic polynomial that may help to estimate multiplicity, an important information for more reliable computation. We suggest a test matrix collection for Jordan blocks. The first numerical tests with these matrices reveal that the computational problems are deeper than expected at the beginning of this work.

  2. METHOD OF ROLLING URANIUM

    Science.gov (United States)

    Smith, C.S.

    1959-08-01

    A method is described for rolling uranium metal at relatively low temperatures and under non-oxidizing conditions. The method involves the steps of heating the uranium to 200 deg C in an oil bath, withdrawing the uranium and permitting the oil to drain so that only a thin protective coating remains and rolling the oil coated uranium at a temperature of 200 deg C to give about a 15% reduction in thickness at each pass. The operation may be repeated to accomplish about a 90% reduction without edge cracking, checking or any appreciable increase in brittleness.

  3. Splines and variational methods

    CERN Document Server

    Prenter, P M

    2008-01-01

    One of the clearest available introductions to variational methods, this text requires only a minimal background in calculus and linear algebra. Its self-contained treatment explains the application of theoretic notions to the kinds of physical problems that engineers regularly encounter. The text's first half concerns approximation theoretic notions, exploring the theory and computation of one- and two-dimensional polynomial and other spline functions. Later chapters examine variational methods in the solution of operator equations, focusing on boundary value problems in one and two dimension

  4. Practical methods of optimization

    CERN Document Server

    Fletcher, R

    2013-01-01

    Fully describes optimization methods that are currently most valuable in solving real-life problems. Since optimization has applications in almost every branch of science and technology, the text emphasizes their practical aspects in conjunction with the heuristics useful in making them perform more reliably and efficiently. To this end, it presents comparative numerical studies to give readers a feel for possibile applications and to illustrate the problems in assessing evidence. Also provides theoretical background which provides insights into how methods are derived. This edition offers rev

  5. An oil heating method

    Energy Technology Data Exchange (ETDEWEB)

    Marinin, N.S.; Alpatov, G.K.; Glovatskiy, Ye.A.; Plyusnin, D.V.; Zhuravlev, V.S.

    1979-05-30

    The goal of the invention is to ensure complete utilization of the fuel combustion heat in simplification of a method for heating oil in a pipeline and to reduce the expenditures of its implementation. This goal is achieved by the fact that in the known method, which provides for the action on the oil being transported of high temperature, the oil is degassified inside the pipe in the pipeline sector, an oxidant (air) is supplied into the gas isolation zone and the obtained mixture is ignited.

  6. METHOD OF PRODUCING NEUTRONS

    Science.gov (United States)

    Imhoff, D.H.; Harker, W.H.

    1964-01-14

    This patent relates to a method of producing neutrons in which there is produced a heated plasma containing heavy hydrogen isotope ions wherein heated ions are injected and confined in an elongated axially symmetric magnetic field having at least one magnetic field gradient region. In accordance with the method herein, the amplitude of the field and gradients are varied at an oscillatory periodic frequency to effect confinement by providing proper ratios of rotational to axial velocity components in the motion of said particles. The energetic neutrons may then be used as in a blanket zone containing a moderator and a source fissionable material to produce heat and thermal neutron fissionable materials. (AEC)

  7. Exploring Monte Carlo methods

    CERN Document Server

    Dunn, William L

    2012-01-01

    Exploring Monte Carlo Methods is a basic text that describes the numerical methods that have come to be known as "Monte Carlo." The book treats the subject generically through the first eight chapters and, thus, should be of use to anyone who wants to learn to use Monte Carlo. The next two chapters focus on applications in nuclear engineering, which are illustrative of uses in other fields. Five appendices are included, which provide useful information on probability distributions, general-purpose Monte Carlo codes for radiation transport, and other matters. The famous "Buffon's needle proble

  8. Methods of Multivariate Analysis

    CERN Document Server

    Rencher, Alvin C

    2012-01-01

    Praise for the Second Edition "This book is a systematic, well-written, well-organized text on multivariate analysis packed with intuition and insight . . . There is much practical wisdom in this book that is hard to find elsewhere."-IIE Transactions Filled with new and timely content, Methods of Multivariate Analysis, Third Edition provides examples and exercises based on more than sixty real data sets from a wide variety of scientific fields. It takes a "methods" approach to the subject, placing an emphasis on how students and practitioners can employ multivariate analysis in real-life sit

  9. Tautomerism methods and theories

    CERN Document Server

    Antonov, Liudmil

    2013-01-01

    Covering the gap between basic textbooks and over-specialized scientific publications, this is the first reference available to describe this interdisciplinary topic for PhD students and scientists starting in the field. The result is an introductory description providing suitable practical examples of the basic methods used to study tautomeric processes, as well as the theories describing the tautomerism and proton transfer phenomena. It also includes different spectroscopic methods for examining tautomerism, such as UV-VIs, time-resolved fluorescence spectroscopy, and NMR spectrosc

  10. Molecular methods for biofilms

    KAUST Repository

    Ferrera, Isabel

    2014-08-30

    This chapter deals with both classical and modern molecular methods that can be useful for the identification of microorganisms, elucidation and comparison of microbial communities, and investigation of their diversity and functions. The most important and critical steps necessary for all molecular methods is DNA isolation from microbial communities and environmental samples; these are discussed in the first part. The second part provides an overview over DNA polymerase chain reaction (PCR) amplification and DNA sequencing methods. Protocols and analysis software as well as potential pitfalls associated with application of these methods are discussed. Community fingerprinting analyses that can be used to compare multiple microbial communities are discussed in the third part. This part focuses on Denaturing Gradient Gel Electrophoresis (DGGE), Terminal Restriction Fragment Length Polymorphism (T-RFLP) and Automated rRNA Intergenic Spacer Analysis (ARISA) methods. In addition, classical and next-generation metagenomics methods are presented. These are limited to bacterial artificial chromosome and Fosmid libraries and Sanger and next-generation 454 sequencing, as these methods are currently the most frequently used in research. Isolation of nucleic acids: This chapter discusses, the most important and critical steps necessary for all molecular methods is DNA isolation from microbial communities and environmental samples. Nucleic acid isolation methods generally include three steps: cell lysis, removal of unwanted substances, and a final step of DNA purification and recovery. The first critical step is the cell lysis, which can be achieved by enzymatic or mechanical procedures. Removal of proteins, polysaccharides and other unwanted substances is likewise important to avoid their interference in subsequent analyses. Phenol-chloroform-isoamyl alcohol is commonly used to recover DNA, since it separates nucleic acids into an aqueous phase and precipitates proteins and

  11. Coating method for graphite

    Science.gov (United States)

    Banker, J.G.; Holcombe, C.E. Jr.

    1975-11-06

    A method of limiting carbon contamination from graphite ware used in induction melting of uranium alloys is provided. The graphite surface is coated with a suspension of Y/sub 2/O/sub 3/ particles in water containing about 1.5 to 4 percent by weight sodium carboxymethylcellulose.

  12. Numerical Methods in Linguistics

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 10; Issue 1. Numerical Methods in Linguistics - An Introduction to Glottochronology. Raamesh Gowri Raghavan. General Article Volume 10 Issue 1 January 2005 pp 17-24. Fulltext. Click here to view fulltext PDF. Permanent link:

  13. Model Correction Factor Method

    DEFF Research Database (Denmark)

    Christensen, Claus; Randrup-Thomsen, Søren; Morsing Johannesen, Johannes

    1997-01-01

    The model correction factor method is proposed as an alternative to traditional polynomial based response surface techniques in structural reliability considering a computationally time consuming limit state procedure as a 'black box'. The class of polynomial functions is replaced by a limit stat...

  14. communication method and apparatus

    DEFF Research Database (Denmark)

    2005-01-01

    The present invention relates to a non-lingual communication method and apparatus, wherein a physical or physiological signal consciously created by a first subject (1) is detected and converted into a transmitted output signal presented to a second subject (7) in order to communicate information...

  15. Structural Reliability Methods

    DEFF Research Database (Denmark)

    Ditlevsen, Ove Dalager; Madsen, H. O.

    of structural reliability, including the theoretical basis for these methods. Partial safety factor codes under current practice are briefly introduced and discussed. A probabilistic code format for obtaining a formal reliability evaluation system that catches the most essential features of the nature...

  16. Sampling system and method

    Science.gov (United States)

    Decker, David L.; Lyles, Brad F.; Purcell, Richard G.; Hershey, Ronald Lee

    2013-04-16

    The present disclosure provides an apparatus and method for coupling conduit segments together. A first pump obtains a sample and transmits it through a first conduit to a reservoir accessible by a second pump. The second pump further conducts the sample from the reservoir through a second conduit.

  17. Photovoltaic device and method

    Science.gov (United States)

    Cleereman, Robert J; Lesniak, Michael J; Keenihan, James R; Langmaid, Joe A; Gaston, Ryan; Eurich, Gerald K; Boven, Michelle L

    2015-01-27

    The present invention is premised upon an improved photovoltaic device ("PVD") and method of use, more particularly to an improved photovoltaic device with an integral locator and electrical terminal mechanism for transferring current to or from the improved photovoltaic device and the use as a system.

  18. Adhesive compositions and methods

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Scott D.; Sendijarevic, Vahid; O' Connor, James

    2017-12-05

    The present invention encompasses polyurethane adhesive compositions comprising aliphatic polycarbonate chains. In one aspect, the present invention encompasses polyurethane adhesives derived from aliphatic polycarbonate polyols and polyisocyanates wherein the polyol chains contain a primary repeating unit having a structure:. In another aspect, the invention provides articles comprising the inventive polyurethane compositions as well as methods of making such compositions.

  19. METHOD OF PRODUCING MICROSTRUCTURES

    NARCIS (Netherlands)

    Van der Drift, E.W.; Van de Grampel, J.C.; Puyenbroek, R.; Rousseeuw, B.A.C.

    1994-01-01

    Abstract of WO 9411788 (A1) The invention relates to method of providing a microstructure in electric conductors, semiconductors and insulators utilizing a multilayer resist system, wherein in the image layer a siliceous polymer comprising chemically unstable side groups, and an initiator are used,

  20. Photovoltaic device and method

    Energy Technology Data Exchange (ETDEWEB)

    Cleereman, Robert; Lesniak, Michael J.; Keenihan, James R.; Langmaid, Joe A.; Gaston, Ryan; Eurich, Gerald K.; Boven, Michelle L.

    2015-11-24

    The present invention is premised upon an improved photovoltaic device ("PVD") and method of use, more particularly to an improved photovoltaic device with an integral locator and electrical terminal mechanism for transferring current to or from the improved photovoltaic device and the use as a system.

  1. Software specification methods

    CERN Document Server

    Habrias, Henri

    2010-01-01

    This title provides a clear overview of the main methods, and has a practical focus that allows the reader to apply their knowledge to real-life situations. The following are just some of the techniques covered: UML, Z, TLA+, SAZ, B, OMT, VHDL, Estelle, SDL and LOTOS.

  2. Six Sigma method

    NARCIS (Netherlands)

    Does, R.J.M.M.; de Mast, J.; Balakrishnan, N.; Brandimarte, P.; Everitt, B.; Molenberghs, G.; Piegorsch, W.; Ruggeri, F.

    2015-01-01

    Six Sigma is built on principles and methods that have proven themselves over the twentieth century. It has incorporated the most effective approaches and integrated them into a full program. It offers a management structure for organizing continuous improvement of routine tasks, such as

  3. (3) Simple processing method

    African Journals Online (AJOL)

    Adeyinka Odunsi

    Simple Processing Method for Recycling Poultry Waste into. Animal Feed Ingredient. *Komolafe, A. A. and Sonaiya, E. B. ... recycled and become consumables to livestock, thus entering the human food chain. Poultry waste is not ... on the concrete roof (20.5 m high) of the Faculty of Agriculture, Obafemi. Awolowo University ...

  4. Modern Reduction Methods

    CERN Document Server

    Andersson, Pher G

    2008-01-01

    With its comprehensive overview of modern reduction methods, this book features high quality contributions allowing readers to find reliable solutions quickly and easily. The monograph treats the reduction of carbonyles, alkenes, imines and alkynes, as well as reductive aminations and cross and heck couplings, before finishing off with sections on kinetic resolutions and hydrogenolysis. An indispensable lab companion for every chemist.

  5. production methods and

    African Journals Online (AJOL)

    2003-03-01

    Mar 1, 2003 ... Production Methods and Composition of Bushera: a Ugandan Traditional Fermented Cereal Bererage. Peer Reviewed. M uyan ja ... ingredients, the fermentation process and the uses of. Bushera are presented. ... of germinated sorghum flour to three quarters of water. (v/v), mixing thoroughly and then ...

  6. Proven Weight Loss Methods

    Science.gov (United States)

    Fact Sheet Proven Weight Loss Methods What can weight loss do for you? Losing weight can improve your health in a number of ways. ... you feel better. There are proven ways to lose weight. You can find what works for you. Research ...

  7. Method of photocatalytic nanotagging

    Science.gov (United States)

    Shelnutt, John A [Tijeras, NM; Medforth, Craig J [Winters, CA; Song, Yujiang [Albuquerque, NM

    2010-04-27

    A nanotagged chemical structure comprising a chemical structure with an associated photocatalyst and a tagging nanoparticle (a nanotag) grown in proximity to the photocatalyst, and a method for making the nanotagged chemical structure. The nanoparticle is grown in proximity to the photocatalyst by using a photocatalytic reduction reaction.

  8. Method I : Planar reduction

    NARCIS (Netherlands)

    Broer, H.; Hoveijn, I.; Lunter, G.; Vegter, G.

    2003-01-01

    We apply the planar reduction method to a general two degree of freedom system with optional symmetry, near equilibrium and close to resonance. As a leading example the spring-pendulum close to 1:2 resonance is used. The resulting planar model is computed explicitly, and the bifurcation curves

  9. Research Methods in Sociolinguistics

    Science.gov (United States)

    Hernández-Campoy, Juan Manuel

    2014-01-01

    The development of Sociolinguistics has been qualitatively and quantitatively outstanding within Linguistic Science since its beginning in the 1950s, with a steady growth in both theoretical and methodological developments as well as in its interdisciplinary directions within the spectrum of language and society. Field methods in sociolinguistic…

  10. Ergonomics research methods

    Science.gov (United States)

    Uspenskiy, S. I.; Yermakova, S. V.; Chaynova, L. D.; Mitkin, A. A.; Gushcheva, T. M.; Strelkov, Y. K.; Tsvetkova, N. F.

    1973-01-01

    Various factors used in ergonomic research are given. They are: (1) anthrometric measurement, (2) polyeffector method of assessing the functional state of man, (3) galvanic skin reaction, (4) pneumography, (5) electromyography, (6) electrooculography, and (7) tachestoscopy. A brief summary is given of each factor and includes instrumentation and results.

  11. Biomass treatment method

    Science.gov (United States)

    Friend, Julie; Elander, Richard T.; Tucker, III; Melvin P.; Lyons, Robert C.

    2010-10-26

    A method for treating biomass was developed that uses an apparatus which moves a biomass and dilute aqueous ammonia mixture through reaction chambers without compaction. The apparatus moves the biomass using a non-compressing piston. The resulting treated biomass is saccharified to produce fermentable sugars.

  12. Methods of materiality

    DEFF Research Database (Denmark)

    Aagaard, Jesper; Matthiesen, Noomi Christine Linde

    2016-01-01

    , and the method of participant observation is suggested as a viable approach to achieve this end. An empirical example of how authority is produced in a parent-teacher conference, not only through language but also through material objects and embodied being, is then presented. The article concludes by suggesting...

  13. Analysis of numerical methods

    CERN Document Server

    Isaacson, Eugene

    1994-01-01

    This excellent text for advanced undergraduates and graduate students covers norms, numerical solution of linear systems and matrix factoring, iterative solutions of nonlinear equations, eigenvalues and eigenvectors, polynomial approximation, and other topics. It offers a careful analysis and stresses techniques for developing new methods, plus many examples and problems. 1966 edition.

  14. Method of purifying isosaccharinate

    Science.gov (United States)

    Rai, Dhanpat; Moore, Robert C.; Tucker, Mark D.

    2010-09-07

    A method of purifying isosaccharinate by mixing sodium carbonate, potassium carbonate, sodium hydroxide or potassium hydroxide with calcium isosaccharinate, removing the precipitated calcium carbonate and adjusting the pH to between approximately 4.5 to 5.0 thereby removing excess carbonate and hydroxide to provide an acidic solution containing isosaccharinate.

  15. Qualitative Methods Reclaimed.

    Science.gov (United States)

    1983-07-01

    concerning such a process (e.g., Schutz, 1970; Gadamer , 1975). If, however, readers feel philosophy is important enough to be left to the philosophers...Political Science Association. Gadamer , Hans G. 1975 Truth and Method. New York: Continuum. Glaser, Barney G. and Anselm Strauss 1967 The Discovery of

  16. Teaching Materials and Methods.

    Science.gov (United States)

    Physiologist, 1987

    1987-01-01

    Contains abstracts of presented papers which deal with teaching materials and methods in physiology. Includes papers on preconceptual notions in physiology, somatosensory activity recorded in the dorsal root ganglion of the bull frog, and the use of the Apple Macintosh microcomputer in teaching human anatomy and physiology. (TW)

  17. The Prescribed Velocity Method

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm

    The- velocity level in a room ventilated by jet ventilation is strongly influenced by the supply conditions. The momentum flow in the supply jets controls the air movement in the room and, therefore, it is very important that the inlet conditions and the numerical method can generate a satisfactory...

  18. The Box Method

    DEFF Research Database (Denmark)

    Nielsen, Peter Vilhelm

    The velocity level in a room ventilated by jet ventilation is strongly influenced by the supply conditions. The momentum flow in the supply jets controls the air movement in the room and, therefore, it is very important that the inlet conditions and the numerical method can generate a satisfactory...

  19. Polynomial Optimization Methods

    NARCIS (Netherlands)

    P. van Eeghen (Piet)

    2013-01-01

    htmlabstractThis thesis is an exposition of ideas and methods that help un- derstanding the problem of minimizing a polynomial over a basic closed semi-algebraic set. After the introduction of some the- ory on mathematical tools such as sums of squares, nonnegative polynomials and moment matrices,

  20. Fashion, Mediations & Method Assemblages

    DEFF Research Database (Denmark)

    Sommerlund, Julie; Jespersen, Astrid Pernille

    , 1997). "Mediation" is an activity rather than an actor; a co-constructive relation that creates what it mediates - the producer and the consumer. Hennion argues "that something effectively `happens´ in this process, which transforms the ways things were before" (Hennion & Grenier 2000, p. 346). Hennion...... to STS literature by expanding one of its central debates to a new empirical setting; fashion specifically, and the aesthetic-cultural field on a more general level. In trying to make a theoretical connection between aesthetics and sociality of fashion, the paper suggests the term of "mediator" (Hennion......, it is an important ambition of this paper to go into a methodological discussion of how "that which effectively happens" can be approached. To this end, the paper will combine Hennion's term of the "mediator" with John Laws methodological term of "method assemblages". Method assemblages is a suggested as a way...

  1. Motor degradation prediction methods

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, J.R.; Kelly, J.F.; Delzingaro, M.J.

    1996-12-01

    Motor Operated Valve (MOV) squirrel cage AC motor rotors are susceptible to degradation under certain conditions. Premature failure can result due to high humidity/temperature environments, high running load conditions, extended periods at locked rotor conditions (i.e. > 15 seconds) or exceeding the motor`s duty cycle by frequent starts or multiple valve stroking. Exposure to high heat and moisture due to packing leaks, pressure seal ring leakage or other causes can significantly accelerate the degradation. ComEd and Liberty Technologies have worked together to provide and validate a non-intrusive method using motor power diagnostics to evaluate MOV rotor condition and predict failure. These techniques have provided a quick, low radiation dose method to evaluate inaccessible motors, identify degradation and allow scheduled replacement of motors prior to catastrophic failures.

  2. Cross-impact method

    Directory of Open Access Journals (Sweden)

    Suzić Nenad

    2014-01-01

    Full Text Available The paper displays the application of the Cross-Impact method in pedagogy, namely a methodological approach which crosses variables in a novel, but statistically justified manner. The method is an innovation in pedagogy as well as in research methodology of social and psychological phenomena. Specifically, events and processes are crossed, that is, experts' predictions of about future interaction of events and processes. Therefore, this methodology is futuristic; it concerns predicting future, which is of key importance for pedagogic objectives. The paper presents two instances of the cross-impact approach: the longer, displayed in fourteen steps, and the shorter, in four steps. They are both accompanied with mathematic and statistical formulae allowing for quantification, that is, a numerical expression of the probability of a certain event happening in the future. The advantage of this approach is that it facilitates planning in education which so far has been solely based on lay estimates and assumptions.

  3. Biological tracer method

    Science.gov (United States)

    Strong-Gunderson, Janet M.; Palumbo, Anthony V.

    1998-01-01

    The present invention is a biological tracer method for characterizing the movement of a material through a medium, comprising the steps of: introducing a biological tracer comprising a microorganism having ice nucleating activity into a medium; collecting at least one sample of the medium from a point removed from the introduction point; and analyzing the sample for the presence of the biological tracer. The present invention is also a method for using a biological tracer as a label for material identification by introducing a biological tracer having ice nucleating activity into a material, collecting a sample of a portion of the labelled material and analyzing the sample for the presence of the biological tracer.

  4. The Montessori Method

    Directory of Open Access Journals (Sweden)

    Cathleen HASKINS

    2010-12-01

    Full Text Available Dr. Maria Montessori provided the world with a powerful philosophy and practice for the advancement of humanity: change how we educate children and we change the world. She understood two things very clearly: One, that we can build a better world, a more just and peaceful place, when we educate for the realization of the individual and collective human potential; and two, that the only way to create an educational system that will that will serve this end is to scrap the current system entirely and replace it with a completely new system. She gave us a system through which to accomplish that goal: The Montessori Method. The following is a personal and professional account of the Montessori Method of educating children.

  5. The random projection method

    CERN Document Server

    Vempala, Santosh S

    2005-01-01

    Random projection is a simple geometric technique for reducing the dimensionality of a set of points in Euclidean space while preserving pairwise distances approximately. The technique plays a key role in several breakthrough developments in the field of algorithms. In other cases, it provides elegant alternative proofs. The book begins with an elementary description of the technique and its basic properties. Then it develops the method in the context of applications, which are divided into three groups. The first group consists of combinatorial optimization problems such as maxcut, graph coloring, minimum multicut, graph bandwidth and VLSI layout. Presented in this context is the theory of Euclidean embeddings of graphs. The next group is machine learning problems, specifically, learning intersections of halfspaces and learning large margin hypotheses. The projection method is further refined for the latter application. The last set consists of problems inspired by information retrieval, namely, nearest neig...

  6. INNOVATIVE SALES METHODS

    Directory of Open Access Journals (Sweden)

    Roxana L. IONESCU

    2014-06-01

    Full Text Available Companies operating in a global economy that is constantly changing and developming, especially during the financial crisis and political instability. It is necessary to adapt and develop sales methods in such environment. For large companies who base their activity on sales it has become a necessity to learn different types of sales approaches because their knowledge enables them to grow the number of customers and therefore the sales and the turnover. This paper aims to exame the most effective sales methods used on the highly sensitive economic and social environment – the insurance market. In the field of insurances, the sales process is even more important because sellers need to sell an intangible product that may materialize in the future, but there is no certainty.

  7. Developments in Surrogating Methods

    Directory of Open Access Journals (Sweden)

    Hans van Dormolen

    2005-11-01

    Full Text Available In this paper, I would like to talk about the developments in surrogating methods for preservation. My main focus will be on the technical aspects of preservation surrogates. This means that I will tell you something about my job as Quality Manager Microfilming for the Netherlands’ national preservation program, Metamorfoze, which is coordinated by the National Library. I am responsible for the quality of the preservation microfilms, which are produced for Metamorfoze. Firstly, I will elaborate on developments in preservation methods in relation to the following subjects: · Preservation microfilms · Scanning of preservation microfilms · Preservation scanning · Computer Output Microfilm. In the closing paragraphs of this paper, I would like to tell you something about the methylene blue test. This is an important test for long-term storage of preservation microfilms. Also, I will give you a brief report on the Cellulose Acetate Microfilm Conference that was held in the British Library in London, May 2005.

  8. Method card design dimensions

    DEFF Research Database (Denmark)

    Wölfel, Christiane; Merritt, T.

    2013-01-01

    There are many examples of cards used to assist or provide structure to the design process, yet there has not been a thorough articulation of the strengths and weaknesses of the various examples. We review eighteen card-based design tools in order to understand how they might benefit designers....... The card-based tools are explained in terms of five design dimensions including the intended purpose and scope of use, duration of use, methodology, customization, and formal/material qualities. Our analysis suggests three design patterns or archetypes for existing card-based design method tools...... and highlights unexplored areas in the design space. The paper concludes with recommendations for the future development of card-based methods for the field of interaction design....

  9. Glycoconjugates and methods

    Energy Technology Data Exchange (ETDEWEB)

    Bertozzi, Carolyn C [Albany, CA; Yarema, Kevin J [Albany, CA; Mahal, Lara K [Berkeley, CA

    2008-04-01

    Methods for making the functionalized glycoconjugates include (a) contacting a cell with a first monosaccharide, and (b) incubating the cell under conditions whereby the cell (i) internalizes the first monosaccharide, (ii) biochemically processes the first monosaccharide into a second saccharide, (iii) conjugates the saccharide to a carrier to form a glycoconjugate, and (iv) extracellularly expresses the glycoconjugate to form an extracellular glycoconjugate comprising a selectively reactive functional group. Methods for forming products at a cell further comprise contacting the functional group of the extracellularly expressed glycoconjugate with an agent which selectively reacts with the functional group to form a product. Subject compositions include cyto-compatible monosaccharides comprising a nitrogen or ether linked functional group selectively reactive at a cell surface and compositions and cells comprising such saccharides.

  10. Glycoconjugates and methods

    Energy Technology Data Exchange (ETDEWEB)

    Bertozzi, Carolyn (Albany, CA); Yarema, Kevin J. (Albany, CA); Mahal, Lara K. (Berkeley, CA)

    2002-10-01

    Methods for making the functionalized glycoconjugates include (a) contacting a cell with a first monosaccharide, and (b) incubating the cell under conditions whereby the cell (i) internalizes the first monosaccharide, (ii) biochemically processes the first monosaccharide into a second saccharide, (iii) conjugates the saccharide to a carrier to form a glycoconjugate, and (iv) extracellularly expresses the glycoconjugate to form an extracellular glycoconjugate comprising a selectively reactive functional group. Methods for forming products at a cell further comprise contacting the functional group of the extracellularly expressed glycoconjugate with an agent which selectively reacts with the functional group to form a product. Subject compositions include cyto-compatible monosaccharides comprising a nitrogen or ether linked functional group selectively reactive at a cell surface and compositions and cells comprising such saccharides.

  11. Glycoconjugates and methods

    Energy Technology Data Exchange (ETDEWEB)

    Bertozzi, Carolyn (Albany, CA); Yarema, Kevin J. (Albany, CA); Mahal, Lara K. (Berkeley, CA)

    2000-01-01

    Methods for making the functionalized glycoconjugates include (a) contacting a cell with a first monosaccharide, and (b) incubating the cell under conditions whereby the cell (i) internalizes the first monosaccharide, (ii) biochemically processes the first monosaccharide into a second saccharide, (iii) conjugates the saccharide to a carrier to form a glycoconjugate, and (iv) extracellularly expresses the glycoconjugate to form an extracellular glycoconjugate comprising a selectively reactive functional group. Methods for forming products at a cell further comprise contacting the functional group of the extracellularly expressed glycoconjugate with an agent which selectively reacts with the functional group to form a product. Subject compositions include cyto-compatible monosaccharides comprising a nitrogen or ether linked functional group selectively reactive at a cell surface and compositions and cells comprising such saccharides.

  12. Glycoconjugates And Methods

    Energy Technology Data Exchange (ETDEWEB)

    Bertozzi, Carolyn (Albany, CA); Yarema, Kevin J. (Albany, CA); Mahal, Lara K. (Berkeley, CA)

    2005-08-30

    Methods for making the functionalized glycoconjugates include (a) contacting a cell with a first monosaccharide, and (b) incubating the cell under conditions whereby the cell (i) internalizes the first monosaccharide, (ii) biochemically processes the first monosaccharide into a second saccharide, (iii) conjugates the saccharide to a carrier to form a glycoconjugate, and (iv) extracellularly expresses the glycoconjugate to form an extracellular glycoconjugate comprising a selectively reactive functional group. Methods for forming products at a cell further comprise contacting the functional group of the extracellularly expressed glycoconjugate with an agent which selectively reacts with the functional group to form a product. Subject compositions include cyto-compatible monosaccharides comprising a nitrogen or ether linked functional group selectively reactive at a cell surface and compositions and cells comprising such saccharides.

  13. The Montessori Method

    Directory of Open Access Journals (Sweden)

    Cathleen Haskins

    2010-06-01

    Full Text Available Dr. Maria Montessori provided the world with a powerful philosophy and practice for the advancement of humanity: change how we educate children and we change the world. She understood two things very clearly: One, that we can build a better world, a more just and peaceful place, when we educate for the realization of the individual and collective human potential; and two, that the only way to create an educational system that will that will serve this end is to scrap the current system entirely and replace it with a completely new system. She gave us a system through which to accomplish that goal: The Montessori Method. The following is a personal and professional account of the Montessori Method of educating children.

  14. Elastic Remote Methods

    OpenAIRE

    Jayaram, K.,

    2013-01-01

    Part 2: Cloud Computing; International audience; For distributed applications to take full advantage of cloud computing systems, we need middleware systems that allow developers to build elasticity management components right into the applications.This paper describes the design and implementation of ElasticRMI, a middleware system that (1) enables application developers to dynamically change the number of (server) objects available to handle remote method invocations with respect to the appl...

  15. Comments on PDF methods

    Science.gov (United States)

    Chen, J.-Y.

    1992-01-01

    Viewgraphs are presented on the following topics: the grand challenge of combustion engineering; research of probability density function (PDF) methods at Sandia; experiments of turbulent jet flames (Masri and Dibble, 1988); departures from chemical equilibrium; modeling turbulent reacting flows; superequilibrium OH radical; pdf modeling of turbulent jet flames; scatter plot for CH4 (methane) and O2 (oxygen); methanol turbulent jet flames; comparisons between predictions and experimental data; and turbulent C2H4 jet flames.

  16. Method of casting aerogels

    Science.gov (United States)

    Poco, John F.

    1993-01-01

    The invention describes a method for making monolithic castings of transparent silica aerogel with densities in the range from 0.001 g/cm.sup.3 to 0.6 g/cm.sup.3. Various shapes of aerogels are cast in flexible polymer molds which facilitate removal and eliminate irregular surfaces. Mold dimensions are preselected to account for shrinkage of alcogel which occurs during the drying step of supercritical extraction of solvent.

  17. Method for making nanomaterials

    Science.gov (United States)

    Fan, Hongyou; Wu, Huimeng

    2013-06-04

    A method of making a nanostructure by preparing a face centered cubic-ordered metal nanoparticle film from metal nanoparticles, such as gold and silver nanoparticles, exerting a hydrostatic pressure upon the film at pressures of several gigapascals, followed by applying a non-hydrostatic stress perpendicularly at a pressure greater than approximately 10 GPA to form an array of nanowires with individual nanowires having a relatively uniform length, average diameter and density.

  18. Qualitative Methods Overview

    OpenAIRE

    Moriarty, Joanna

    2011-01-01

    The social care evidence base reveals a distinct preference for qualitative methods covering a broad range of social care topics. This review provides an introduction to the different ways in which qualitative research has been used in social care and some of the reasons why it has been successful in identifying under-researched areas, in documenting the experiences of people using services, carers, and practitioners, and in evaluating new types of service or intervention. Examples of complet...

  19. Situational method engineering

    CERN Document Server

    Henderson-Sellers, Brian; Ågerfalk, Pär J; Rossi, Matti

    2014-01-01

    While previously available methodologies for software ? like those published in the early days of object technology ? claimed to be appropriate for every conceivable project, situational method engineering (SME) acknowledges that most projects typically have individual characteristics and situations. Thus, finding the most effective methodology for a particular project needs specific tailoring to that situation. Such a tailored software development methodology needs to take into account all the bits and pieces needed for an organization to develop software, including the software process, the

  20. Method for scavenging mercury

    Science.gov (United States)

    Chang, Shih-ger [El Cerrito, CA; Liu, Shou-heng [Kaohsiung, TW; Liu, Zhao-rong [Beijing, CN; Yan, Naiqiang [Berkeley, CA

    2009-01-20

    Disclosed herein is a method for removing mercury from a gas stream comprising contacting the gas stream with a getter composition comprising bromine, bromochloride, sulphur bromide, sulphur dichloride or sulphur monochloride and mixtures thereof. In one preferred embodiment the getter composition is adsorbed onto a sorbent. The sorbent may be selected from the group consisting of flyash, limestone, lime, calcium sulphate, calcium sulfite, activated carbon, charcoal, silicate, alumina and mixtures thereof. Preferred is flyash, activated carbon and silica.

  1. Hazard identification methods

    Directory of Open Access Journals (Sweden)

    Joanna ORYMOWSKA

    2017-06-01

    Full Text Available This article presents the main hazards that occur in the context of inland navigation and their impact on the vessel. First, characteristics are extracted from the following methods with regard to identifying threats: involving steering gear damage to an inland vessel moving on a straight waterway. Next, a hazard identification model is presented, which is appropriate to a situation involving steering gear damage to an inland vessel moving on a straight fairway.

  2. Methods of celestial mechanics

    CERN Document Server

    Brouwer, Dirk

    2013-01-01

    Methods of Celestial Mechanics provides a comprehensive background of celestial mechanics for practical applications. Celestial mechanics is the branch of astronomy that is devoted to the motions of celestial bodies. This book is composed of 17 chapters, and begins with the concept of elliptic motion and its expansion. The subsequent chapters are devoted to other aspects of celestial mechanics, including gravity, numerical integration of orbit, stellar aberration, lunar theory, and celestial coordinates. Considerable chapters explore the principles and application of various mathematical metho

  3. Polymer compositions and methods

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Scott D.; Willkomm, Wayne R.

    2018-02-06

    The present invention encompasses polyurethane compositions comprising aliphatic polycarbonate chains. In one aspect, the present invention encompasses polyurethane foams, thermoplastics and elastomers derived from aliphatic polycarbonate polyols and polyisocyanates wherein the polyol chains contain a primary repeating unit having a structure: ##STR00001## In another aspect, the invention provides articles comprising the inventive foam and elastomer compositions as well as methods of making such compositions.

  4. Carbon nanotubes decorating methods

    OpenAIRE

    A.D. Dobrzańska-Danikiewicz; Łukowiec, D.; D. Cichock; W. Wolany

    2013-01-01

    Purpose: The work is to present and characterise various methods of depositing carbon nanotubes with nanoparticles of precious metals, and also to present the results of own works concerning carbon nanotubes coated with platinum nanoparticles.Design/methodology/approach: Electron transmission and scanning microscopy has been used for imaging the structure and morphology of the nanocomposites obtained and the distribution of nanoparticles on the surface of carbon nanotubes.Findings: The studie...

  5. Emotions: Methods of Assessment

    OpenAIRE

    Mortillaro, Marcello; Mehu, Marc

    2015-01-01

    Emotions are brief episodes during which several functional components are synchronized in response to an eliciting event. Emotions can be assessed by measuring responses in each of these components: subjective feeling, physiology, expression, and motivation. In this article we review the most advanced methods that can be used to assess emotions in each of the four components: self-report measures and questionnaires, measures of physiological activation, instruments for the analysis of nonver...

  6. Method for scavenging mercury

    Science.gov (United States)

    Chang, Shih-ger; Liu, Shou-heng; Liu, Zhao-rong; Yan, Naiqiang

    2010-07-13

    Disclosed herein is a method for removing mercury from a gas stream comprising contacting the gas stream with a getter composition comprising bromine, bromochloride, sulphur bromide, sulphur dichloride or sulphur monochloride and mixtures thereof. In one preferred embodiment the getter composition is adsorbed onto a sorbent. The sorbent may be selected from the group consisting flyash, limestone, lime, calcium sulphate, calcium sulfite, activated carbon, charcoal, silicate, alumina and mixtures thereof. Preferred is flyash, activated carbon and silica.

  7. Polymer compositions and methods

    Energy Technology Data Exchange (ETDEWEB)

    Allen, Scott D.; Willkomm, Wayne R.

    2016-09-27

    The present invention encompasses polyurethane compositions comprising aliphatic polycarbonate chains. In one aspect, the present invention encompasses polyurethane foams, thermoplastics and elastomers derived from aliphatic polycarbonate polyols and polyisocyanates wherein the polyol chains contain a primary repeating unit having a structure: ##STR00001## In another aspect, the invention provides articles comprising the inventive foam and elastomer compositions as well as methods of making such compositions.

  8. Vector wave propagation method.

    Science.gov (United States)

    Fertig, M; Brenner, K-H

    2010-04-01

    In this paper, we extend the scalar wave propagation method (WPM) to vector fields. The WPM [Appl. Opt.32, 4984 (1993)] was introduced in order to overcome the major limitations of the beam propagation method (BPM). With the WPM, the range of application can be extended from the simulation of waveguides to simulation of other optical elements like lenses, prisms and gratings. In that reference it was demonstrated that the wave propagation scheme provides valid results for propagation angles up to 85 degrees and that it is not limited to small index variations in the axis of propagation. Here, we extend the WPM to three-dimensional vectorial fields (VWPMs) by considering the polarization dependent Fresnel coefficients for transmission in each propagation step. The continuity of the electric field is maintained in all three dimensions by an enhanced propagation vector and the transfer matrix. We verify the validity of the method by transmission through a prism and by comparison with the focal distribution from vectorial Debye theory. Furthermore, a two-dimensional grating is simulated and compared with the results from three-dimensional RCWA. Especially for 3D problems, the runtime of the VWPM exhibits special advantage over the RCWA.

  9. Validation of analytical methods

    Directory of Open Access Journals (Sweden)

    Xavier Rius, F.

    2002-03-01

    Full Text Available In this paper we shall discuss the concept of method validation, describe the various elements and explain its close relationship with fitness for purpose. Method validation is based on the assumption that a series of requirements are fulfilled and we shall explain how these requirements are selected, the way in which evidence is supplied and what work has to be carried out in the laboratory. The basic principles of method validation and the different ways to validate a methodology, by inter-laboratory comparison or performing an in-house validation, are also described.En este artículo se discute el concepto de validación del método, se describen los elementos que la componen y se explica la fuerte relación entre la validación y las características de ajuste. El método de validación se basa en el cumplimiento de una serie de requerimientos, se explica como seleccionar esos requerimientos, la forma en que se suministran evidencias, y que trabajo se debe llevar a cabo en el laboratorio. También se describen, los principios básicos del método de validación y los diferentes caminos para validar una metodología, tanto en la comparación entre laboratorios o como cuando se lleva a cabo una validación dentro del laboratorio.

  10. Multigrid methods III

    CERN Document Server

    Trottenberg, U; Third European Conference on Multigrid Methods

    1991-01-01

    These proceedings contain a selection of papers presented at the Third European Conference on Multigrid Methods which was held in Bonn on October 1-4, 1990. Following conferences in 1981 and 1985, a platform for the presentation of new Multigrid results was provided for a third time. Multigrid methods no longer have problems being accepted by numerical analysts and users of numerical methods; on the contrary, they have been further developed in such a successful way that they have penetrated a variety of new fields of application. The high number of 154 participants from 18 countries and 76 presented papers show the need to continue the series of the European Multigrid Conferences. The papers of this volume give a survey on the current Multigrid situation; in particular, they correspond to those fields where new developments can be observed. For example, se­ veral papers study the appropriate treatment of time dependent problems. Improvements can also be noticed in the Multigrid approach for semiconductor eq...

  11. Stochastic Methods in Biology

    CERN Document Server

    Kallianpur, Gopinath; Hida, Takeyuki

    1987-01-01

    The use of probabilistic methods in the biological sciences has been so well established by now that mathematical biology is regarded by many as a distinct dis­ cipline with its own repertoire of techniques. The purpose of the Workshop on sto­ chastic methods in biology held at Nagoya University during the week of July 8-12, 1985, was to enable biologists and probabilists from Japan and the U. S. to discuss the latest developments in their respective fields and to exchange ideas on the ap­ plicability of the more recent developments in stochastic process theory to problems in biology. Eighteen papers were presented at the Workshop and have been grouped under the following headings: I. Population genetics (five papers) II. Measure valued diffusion processes related to population genetics (three papers) III. Neurophysiology (two papers) IV. Fluctuation in living cells (two papers) V. Mathematical methods related to other problems in biology, epidemiology, population dynamics, etc. (six papers) An important f...

  12. Petroleum refining method

    Energy Technology Data Exchange (ETDEWEB)

    Bembel' , V.M.; Plyusnin, A.N.; Safonov, G.A.

    1982-01-01

    Current methods (Sp) for refining petroleum products (NP) and for removing nitrogen, tar, and polycyclic ArU's by means of complex chelation formed with chloride metal in the presence of organic solvents, are examined. These methods are designed to simplify such processes while at the same time preventing the formation of harmful impurities by employing chloride metals from the groups: Co, Cu, Cr, Ni, and Mn. These chloride metals act in the role of an organic solvent when using alkaline carbonate, dimethylsulphide, dimethylformamide, or fural but do not mix with oil. Currently employed methods are carried out as follows. A chelation solution is prepared in a compatible solvent with a chelation content of 0.01-0.2 gram-molecules per liter. Following this, the solution is mixed with NP at a volume of 0.5 parts extractant to 5 parts NP during a period of 5-25 minutes. Depending on the vicosity of the NP, mixing is done at a temperature of 20-80 degrees. Following the mixing and separation with either a settling or centrifuging phase, the light fraction (clear NP) is routed for catalytic refinement while the extract is mixed with water (at a temperature of 10 - 90 degrees) until it is completely dissolved and following which the nitrogen, pitch, and polyacrylide materials in the NP float to the surface.

  13. A fast hybrid methodology based on machine learning, quantum methods, and experimental measurements for evaluating material properties

    Science.gov (United States)

    Kong, Chang Sun; Haverty, Michael; Simka, Harsono; Shankar, Sadasivan; Rajan, Krishna

    2017-09-01

    We present a hybrid approach based on both machine learning and targeted ab-initio calculations to determine adhesion energies between dissimilar materials. The goals of this approach are to complement experimental and/or all ab-initio computational efforts, to identify promising materials rapidly and identify in a quantitative manner the relative contributions of the different material attributes affecting adhesion. Applications of the methodology to predict bulk modulus, yield strength, adhesion and wetting properties of copper (Cu) with other materials including metals, nitrides and oxides is discussed in this paper. In the machine learning component of this methodology, the parameters that were chosen can be roughly divided into four types: atomic and crystalline parameters (which are related to specific elements such as electronegativities, electron densities in Wigner-Seitz cells); bulk material properties (e.g. melting point), mechanical properties (e.g. modulus) and those representing atomic characteristics in ab-initio formalisms (e.g. pseudopotentials). The atomic parameters are defined over one dataset to determine property correlation with published experimental data. We then develop a semi-empirical model across multiple datasets to predict adhesion in material interfaces outside the original datasets. Since adhesion is between two materials, we appropriately use parameters which indicate differences between the elements that comprise the materials. These semi-empirical predictions agree reasonably with the trend in chemical work of adhesion predicted using ab-initio techniques and are used for fast materials screening. For the screened candidates, the ab-initio modeling component provides fundamental understanding of the chemical interactions at the interface, and explains the wetting thermodynamics of thin Cu layers on various substrates. Comparison against ultra-high vacuum (UHV) experiments for well-characterized Cu/Ta and Cu/α-Al2O3 interfaces is

  14. The data embedding method

    Energy Technology Data Exchange (ETDEWEB)

    Sandford, M.T. II; Bradley, J.N.; Handel, T.G.

    1996-06-01

    Data embedding is a new steganographic method for combining digital information sets. This paper describes the data embedding method and gives examples of its application using software written in the C-programming language. Sandford and Handel produced a computer program (BMPEMBED, Ver. 1.51 written for IBM PC/AT or compatible, MS/DOS Ver. 3.3 or later) that implements data embedding in an application for digital imagery. Information is embedded into, and extracted from, Truecolor or color-pallet images in Microsoft{reg_sign} bitmap (.BMP) format. Hiding data in the noise component of a host, by means of an algorithm that modifies or replaces the noise bits, is termed {open_quote}steganography.{close_quote} Data embedding differs markedly from conventional steganography, because it uses the noise component of the host to insert information with few or no modifications to the host data values or their statistical properties. Consequently, the entropy of the host data is affected little by using data embedding to add information. The data embedding method applies to host data compressed with transform, or {open_quote}lossy{close_quote} compression algorithms, as for example ones based on discrete cosine transform and wavelet functions. Analysis of the host noise generates a key required for embedding and extracting the auxiliary data from the combined data. The key is stored easily in the combined data. Images without the key cannot be processed to extract the embedded information. To provide security for the embedded data, one can remove the key from the combined data and manage it separately. The image key can be encrypted and stored in the combined data or transmitted separately as a ciphertext much smaller in size than the embedded data. The key size is typically ten to one-hundred bytes, and it is in data an analysis algorithm.

  15. A Pluralistic, Longitudinal Method

    DEFF Research Database (Denmark)

    Evers, Winie; Marroun, Sana; Young, Louise

    2017-01-01

    and analysis. Longitudinal research considers a Danish advertising and communication firm looking for new ideas by involving their network in order to help them to compete in their environment of rapid globalization and emergence of new technologies. A five stage research design considered how network...... on relationship and network assessments was measured by analysis of both the workshops’ discourse and by comparison of reflective interviews with participants before and after each workshop. Collective and comparative lexicographic (i.e. semantic) analysis was used to ascertain participants’ perceptions......, resulting in bringing more business to the firm. This example illustrates the value of longitudinal, pluralistic methods coupled with systematic analysis of participant’s discourse....

  16. Formal Methods in Industry

    Directory of Open Access Journals (Sweden)

    Alexei Serna A.

    2012-12-01

    Full Text Available The application of formal methods in industry has progressed extensively over the past decade and the results are promising. But despite these achievements and it have been documented in numerous studies, it is still very common the skepticism about its usefulness and applicability. The goal of this paper is to show that its evolution over the past decade exceeds all previous processes and each time they do a better job to satisfy industrial needs. This is achieved by the description of some experiments and the result of various applications in industry and through an analyzing of the needs of companies that must be satisfy the research community in this field.

  17. Methods of Geometry

    CERN Document Server

    Smith, James T

    2000-01-01

    A practical, accessible introduction to advanced geometry Exceptionally well-written and filled with historical and bibliographic notes, Methods of Geometry presents a practical and proof-oriented approach. The author develops a wide range of subject areas at an intermediate level and explains how theories that underlie many fields of advanced mathematics ultimately lead to applications in science and engineering. Foundations, basic Euclidean geometry, and transformations are discussed in detail and applied to study advanced plane geometry, polyhedra, isometries, similarities, and symmetry. An

  18. Approximation and perturbation methods

    CERN Document Server

    Iyer, B R

    1993-01-01

    Few problems in nature are amenable to an exact solution and hence when one proceeds from elegant problems of theory to messy complicated problems of practice one is forced to recourse to methods of approximation and perturbation. The development of such techniques has been natural in attempts to extract physically verifiable consequences from either exact solutions of general relativity or from specific astrophysical systems for which an exact solution is impossible to find. However, this should not be taken to imply giving up of mathematical rigour and an appeal to only physical intuition.

  19. Control system design method

    Science.gov (United States)

    Wilson, David G [Tijeras, NM; Robinett, III, Rush D.

    2012-02-21

    A control system design method and concomitant control system comprising representing a physical apparatus to be controlled as a Hamiltonian system, determining elements of the Hamiltonian system representation which are power generators, power dissipators, and power storage devices, analyzing stability and performance of the Hamiltonian system based on the results of the determining step and determining necessary and sufficient conditions for stability of the Hamiltonian system, creating a stable control system based on the results of the analyzing step, and employing the resulting control system to control the physical apparatus.

  20. Introduction to Numerical Methods

    Energy Technology Data Exchange (ETDEWEB)

    Schoonover, Joseph A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-06-14

    These are slides for a lecture for the Parallel Computing Summer Research Internship at the National Security Education Center. This gives an introduction to numerical methods. Repetitive algorithms are used to obtain approximate solutions to mathematical problems, using sorting, searching, root finding, optimization, interpolation, extrapolation, least squares regresion, Eigenvalue problems, ordinary differential equations, and partial differential equations. Many equations are shown. Discretizations allow us to approximate solutions to mathematical models of physical systems using a repetitive algorithm and introduce errors that can lead to numerical instabilities if we are not careful.

  1. Method through motion

    DEFF Research Database (Denmark)

    Steijn, Arthur

    2016-01-01

    Contemporary scenography often consists of video-projected motion graphics. The field is lacking in academic methods and rigour: descriptions and models relevant for the creation as well as in the analysis of existing works. In order to understand the phenomenon of motion graphics in a scenographic...... context, I have been conducting a practice-led research project. Central to the project is construction of a design model describing sets of procedures, concepts and terminology relevant for design and studies of motion graphics in spatial contexts. The focus of this paper is the role of model...

  2. Recurrent fuzzy ranking methods

    Science.gov (United States)

    Hajjari, Tayebeh

    2012-11-01

    With the increasing development of fuzzy set theory in various scientific fields and the need to compare fuzzy numbers in different areas. Therefore, Ranking of fuzzy numbers plays a very important role in linguistic decision-making, engineering, business and some other fuzzy application systems. Several strategies have been proposed for ranking of fuzzy numbers. Each of these techniques has been shown to produce non-intuitive results in certain case. In this paper, we reviewed some recent ranking methods, which will be useful for the researchers who are interested in this area.

  3. Methods of thermodynamics

    CERN Document Server

    Reiss, Howard

    1997-01-01

    Since there is no shortage of excellent general books on elementary thermodynamics, this book takes a different approach, focusing attention on the problem areas of understanding of concept and especially on the overwhelming but usually hidden role of ""constraints"" in thermodynamics, as well as on the lucid exposition of the significance, construction, and use (in the case of arbitrary systems) of the thermodynamic potential. It will be especially useful as an auxiliary text to be used along with any standard treatment.Unlike some texts, Methods of Thermodynamics does not use statistical m

  4. Method of geoelectrical exploration

    Energy Technology Data Exchange (ETDEWEB)

    Aladinskiy, Yu.V.; Bobrovnikov, L.Z.; Chernyak, G.Ya.; Lyakhov, L.L.; Plyusnin, M.I.; Popov, V.A.; Sharapanov, N.N.

    1979-11-03

    A method is proposed for geoelectrical exploration (nonstationary fields) in which the electromagnetic field is excited by current pulses and signals of secondary electromagnetic field are measured in the intervals between the current pulses. In order to improve the accuracy of measurements by separating the polarization and induction effects, difference in absolute values of the signals of the secondary electromagnetic field measured through the same time interval are determined after disengagement of the current pulses of different duration by which the magnitude of polarization effects are judged.

  5. Electrical estimating methods

    CERN Document Server

    Del Pico, Wayne J

    2014-01-01

    Simplify the estimating process with the latest data, materials, and practices Electrical Estimating Methods, Fourth Edition is a comprehensive guide to estimating electrical costs, with data provided by leading construction database RS Means. The book covers the materials and processes encountered by the modern contractor, and provides all the information professionals need to make the most precise estimate. The fourth edition has been updated to reflect the changing materials, techniques, and practices in the field, and provides the most recent Means cost data available. The complexity of el

  6. Aircraft Nuclear Survivability Methods.

    Science.gov (United States)

    1985-09-01

    8217DUPLICATE SAMPLE-- PDF ABORTO 4880 PDFFLAG$"S":PDFW0:RETURN 4890 PDFMAX=(GPLUS-G)/(XDUM(I%+1)-XDUM(I%)) 4900 XHI=.5* (XDUM(I%) +XDLJM(I%+l)) 4910 IF 1...A.19 Modification of the PDF Estimation Method A.25 Endpoint Extrapolation................A.27 Derivation of the General Form . . . . A...A.24 A.13 Model 1332 With Centered Difference PDF Applied to a Uniformly Distributed Variable. A.28 A.14 Model 1332 With Centered Difference PDF

  7. Hybrid least squares method

    Energy Technology Data Exchange (ETDEWEB)

    Nazareth, L.

    1976-01-01

    A hybrid algorithm is developed which blends two different approximations to the Hessian, the Levenberg--Marquardt approximation and Davidon's Optimally Conditioned Quasi-Newton approximation, through adaptively chosen parameters. The aim is to study how to combine effectively two different models of the function which are deduced from the available information. A particular implementation is discussed. Also test results and comparisons against the Levenberg--Marquardt and Davidon's Quasi-Newton method, which correspond to limiting cases of the hybrid algorithm.

  8. Alternative Methods of Regression

    CERN Document Server

    Birkes, David

    2011-01-01

    Of related interest. Nonlinear Regression Analysis and its Applications Douglas M. Bates and Donald G. Watts ".an extraordinary presentation of concepts and methods concerning the use and analysis of nonlinear regression models.highly recommend[ed].for anyone needing to use and/or understand issues concerning the analysis of nonlinear regression models." --Technometrics This book provides a balance between theory and practice supported by extensive displays of instructive geometrical constructs. Numerous in-depth case studies illustrate the use of nonlinear regression analysis--with all data s

  9. Methods of making monolayers

    Science.gov (United States)

    Alford, Kentin L [Pasco, WA; Simmons, Kevin L [Kennewick, WA; Samuels, William D [Richland, WA; Zemanian, Thomas S [Richland, WA; Liu, Jun [Albuquerque, NM; Shin, Yongsoon [Richland, WA; Fryxell, Glen E [Kennewick, WA

    2009-12-08

    The invention pertains to methods of forming monolayers on various surfaces. The surfaces can be selected from a wide array of materials, including, for example, aluminum dioxide, silicon dioxide, carbon and SiC. The substrates can be planar or porous. The monolayer is formed under enhanced pressure conditions. The monolayer contains functionalized molecules, and accordingly functionalizes a surface of the substrate. The properties of the functionalized substrate can enhance the substrate's applicability for numerous purposes including, for example, utilization in extracting contaminants, or incorporation into a polymeric matrix.

  10. Geometrical method of decoupling

    Directory of Open Access Journals (Sweden)

    C. Baumgarten

    2012-12-01

    Full Text Available The computation of tunes and matched beam distributions are essential steps in the analysis of circular accelerators. If certain symmetries—like midplane symmetry—are present, then it is possible to treat the betatron motion in the horizontal, the vertical plane, and (under certain circumstances the longitudinal motion separately using the well-known Courant-Snyder theory, or to apply transformations that have been described previously as, for instance, the method of Teng and Edwards. In a preceding paper, it has been shown that this method requires a modification for the treatment of isochronous cyclotrons with non-negligible space charge forces. Unfortunately, the modification was numerically not as stable as desired and it was still unclear, if the extension would work for all conceivable cases. Hence, a systematic derivation of a more general treatment seemed advisable. In a second paper, the author suggested the use of real Dirac matrices as basic tools for coupled linear optics and gave a straightforward recipe to decouple positive definite Hamiltonians with imaginary eigenvalues. In this article this method is generalized and simplified in order to formulate a straightforward method to decouple Hamiltonian matrices with eigenvalues on the real and the imaginary axis. The decoupling of symplectic matrices which are exponentials of such Hamiltonian matrices can be deduced from this in a few steps. It is shown that this algebraic decoupling is closely related to a geometric “decoupling” by the orthogonalization of the vectors E[over →], B[over →], and P[over →], which were introduced with the so-called “electromechanical equivalence.” A mathematical analysis of the problem can be traced down to the task of finding a structure-preserving block diagonalization of symplectic or Hamiltonian matrices. Structure preservation means in this context that the (sequence of transformations must be symplectic and hence canonical. When

  11. Methods of graded rings

    CERN Document Server

    Nastasescu, Constantin

    2004-01-01

    The topic of this book, graded algebra, has developed in the past decade to a vast subject with new applications in noncommutative geometry and physics. Classical aspects relating to group actions and gradings have been complemented by new insights stemming from Hopf algebra theory. Old and new methods are presented in full detail and in a self-contained way. Graduate students as well as researchers in algebra, geometry, will find in this book a useful toolbox. Exercises, with hints for solution, provide a direct link to recent research publications. The book is suitable for courses on Master level or textbook for seminars.

  12. Research methods in information

    CERN Document Server

    Pickard, Alison Jane

    2013-01-01

    The long-awaited 2nd edition of this best-selling research methods handbook is fully updated and includes brand new coverage of online research methods and techniques, mixed methodology and qualitative analysis. There is an entire chapter contributed by Professor Julie McLeod, Sue Childs and Elizabeth Lomas focusing on research data management, applying evidence from the recent JISC funded 'DATUM' project. The first to focus entirely on the needs of the information and communications community, it guides the would-be researcher through the variety of possibilities open to them under the heading "research" and provides students with the confidence to embark on their dissertations. The focus here is on the 'doing' and although the philosophy and theory of research is explored to provide context, this is essentially a practical exploration of the whole research process with each chapter fully supported by examples and exercises tried and tested over a whole teaching career. The book will take readers through eac...

  13. Leap-Frogging Newton's Method

    Science.gov (United States)

    Kasturiarachi, A. Bathi

    2002-01-01

    Using Newton's method as an intermediate step, we introduce an iterative method that approximates numerically the solution of f(x) = 0. The method is essentially a leap-frog Newton's method. The order of convergence of the proposed method at a simple root is cubic and the computational efficiency in general is less, but close to that of Newton's…

  14. Conjugated polymer nanoparticles, methods of using, and methods of making

    KAUST Repository

    Habuchi, Satoshi

    2017-03-16

    Embodiments of the present disclosure provide for conjugated polymer nanoparticle, method of making conjugated polymer nanoparticles, method of using conjugated polymer nanoparticle, polymers, and the like.

  15. [Surgical methods of abortion].

    Science.gov (United States)

    Linet, T

    2016-12-01

    A state of the art of surgical method of abortion focusing on safety and practical aspects. A systematic review of French-speaking or English-speaking evidence-based literature about surgical methods of abortion was performed using Pubmed, Cochrane and international recommendations. Surgical abortion is efficient and safe regardless of gestational age, even before 7 weeks gestation (EL2). A systematic prophylactic antibiotics should be preferred to a targeted antibiotic prophylaxis (grade A). In women under 25 years, doxycycline is preferred (grade C) due to the high prevalence of Chlamydia trachomatis. Systematic cervical preparation is recommended for reducing the incidence of complications from vacuum aspiration (grade A). Misoprostol is a first-line agent (grade A). When misoprostol is used before a vacuum aspiration, a dose of 400 mcg is recommended. The choice of vaginal route or sublingual administration should be left to the woman: (i) the vaginal route 3 hours before the procedure has a good efficiency/safety ratio (grade A); (ii) the sublingual administration 1 to 3 hours before the procedure has a higher efficiency (EL1). The patient should be warned of more common gastrointestinal side effects. The addition of mifepristone 200mg 24 to 48hours before the procedure is interesting for pregnancies between 12 and 14 weeks gestations (EL2). The systematic use of nonsteroidal anti-inflammatory drugs is recommended for limiting the operative and postoperative pain (grade B). Routine vaginal application of an antiseptic prior to the procedure cannot be recommended (grade B). The type of anesthesia (general or local) should be left up to the woman after explanation of the benefit-risk ratio (grade B). Paracervical local anesthesia (PLA) is recommended before performing a vacuum aspiration under local anesthesia (grade A). The electric or manual vacuum methods are very effective, safe and acceptable to women (grade A). Before 9 weeks gestation

  16. Data mining methods

    CERN Document Server

    Chattamvelli, Rajan

    2015-01-01

    DATA MINING METHODS, Second Edition discusses both theoretical foundation and practical applications of datamining in a web field including banking, e-commerce, medicine, engineering and management. This book starts byintroducing data and information, basic data type, data category and applications of data mining. The second chapterbriefly reviews data visualization technology and importance in data mining. Fundamentals of probability and statisticsare discussed in chapter 3, and novel algorithm for sample covariants are derived. The next two chapters give an indepthand useful discussion of data warehousing and OLAP. Decision trees are clearly explained and a new tabularmethod for decision tree building is discussed. The chapter on association rules discusses popular algorithms andcompares various algorithms in summary table form. An interesting application of genetic algorithm is introduced inthe next chapter. Foundations of neural networks are built from scratch and the back propagation algorithm is derived...

  17. Standard environmental test methods

    Energy Technology Data Exchange (ETDEWEB)

    Schafer, D R

    1983-12-01

    This guide to uniformity in testing is intended primarily as an aid to persons responsible for designing, developing, and performing environmental tests. It will also be of use to those concerned with production, evaluation, and quality control and assurance. Checklists for preparing the environmental testing portion of product specifications are included, as are copies of Process Standards covering the instrumentation, equipment, and methods for use in environmental testing of Sandia National Laboratories components. Techniques and equipment are constantly improving. This version of SC-4452 reflects current state-of-the-art and practice in environmental testing. Previously existing sections of the document have ben updated and new ones have been added, e.g., Transient Testing on Vibration Machines.

  18. Radiofrequency attenuator and method

    Science.gov (United States)

    Warner, Benjamin P [Los Alamos, NM; McCleskey, T Mark [Los Alamos, NM; Burrell, Anthony K [Los Alamos, NM; Agrawal, Anoop [Tucson, AZ; Hall, Simon B [Palmerston North, NZ

    2009-01-20

    Radiofrequency attenuator and method. The attenuator includes a pair of transparent windows. A chamber between the windows is filled with molten salt. Preferred molten salts include quarternary ammonium cations and fluorine-containing anions such as tetrafluoroborate (BF.sub.4.sup.-), hexafluorophosphate (PF.sub.6.sup.-), hexafluoroarsenate (AsF.sub.6.sup.-), trifluoromethylsulfonate (CF.sub.3SO.sub.3.sup.-), bis(trifluoromethylsulfonyl)imide ((CF.sub.3SO.sub.2).sub.2N.sup.-), bis(perfluoroethylsulfonyl)imide ((CF.sub.3CF.sub.2SO.sub.2).sub.2N.sup.-) and tris(trifluoromethylsulfonyl)methide ((CF.sub.3SO.sub.2).sub.3C.sup.-). Radicals or radical cations may be added to or electrochemically generated in the molten salt to enhance the RF attenuation.

  19. Methods for studying oogenesis.

    Science.gov (United States)

    Hudson, Andrew M; Cooley, Lynn

    2014-06-15

    Drosophila oogenesis is an excellent system for the study of developmental cell biology. Active areas of research include stem cell maintenance, gamete development, pattern formation, cytoskeletal regulation, intercellular communication, intercellular transport, cell polarity, cell migration, cell death, morphogenesis, cell cycle control, and many more. The large size and relatively simple organization of egg chambers make them ideally suited for microscopy of both living and fixed whole mount tissue. A wide range of tools is available for oogenesis research. Newly available shRNA transgenic lines provide an alternative to classic loss-of-function F2 screens and clonal screens. Gene expression can be specifically controlled in either germline or somatic cells using the Gal4/UAS system. Protein trap lines provide fluorescent tags of proteins expressed at endogenous levels for live imaging and screening backgrounds. This review provides information on many available reagents and key methods for research in oogenesis. Copyright © 2014 Elsevier Inc. All rights reserved.

  20. Cyclostationarity theory and methods

    CERN Document Server

    Leśkow, Jacek; Napolitano, Antonio; Sanchez-Ramirez, Andrea

    2014-01-01

    In the last decade the research in signal analysis was dominated by models that encompass nonstationarity as an important feature. This book presents the results of a workshop held in Grodek—Poland in February 2013 which was dedicated to the investigation of cyclostationary signals. Its main objective is to highlight the strong interactions between theory and applications of cyclostationary signals with the use of modern statistical tools. An important application of cyclostationary signals is the analysis of mechanical signals generated by a vibrating mechanism. Cyclostationary models are very important to perform basic operations on signals in both time and frequency domains. One of the fundamental problems in diagnosis of rotating machine is the identification of significant modulating frequencies that contribute to the cyclostationary nature of the signals. The book shows that there are modern tools available for analyzing cyclostationary signals without the assumption of gaussianity. Those methods are...

  1. Method for controlling brazing

    Science.gov (United States)

    Hosking, F Michael [Albuquerque, NM; Hall, Aaron C [Albuquerque, NM; Givler, Richard C [Albuquerque, NM; Walker, Charles A [Albuquerque, NM

    2006-08-01

    A method for making a braze joint across a discontinuity in a work piece using alternating current. A filler metal is pre-placed at a location sufficiently close to the discontinuity such that, when an alternating current is applied across a work piece to heat the work piece and melt the filler metal, the filler metal is drawn into the discontinuity. The alternating current is maintained for a set residence time, generally less than 10 seconds and more particularly less than 3 seconds. The alternating current is then altered, generally by reducing the current and/or voltage such that the filler metal can solidify to form a braze joint of desired quality and thickness.

  2. Radioactive air sampling methods

    CERN Document Server

    Maiello, Mark L

    2010-01-01

    Although the field of radioactive air sampling has matured and evolved over decades, it has lacked a single resource that assimilates technical and background information on its many facets. Edited by experts and with contributions from top practitioners and researchers, Radioactive Air Sampling Methods provides authoritative guidance on measuring airborne radioactivity from industrial, research, and nuclear power operations, as well as naturally occuring radioactivity in the environment. Designed for industrial hygienists, air quality experts, and heath physicists, the book delves into the applied research advancing and transforming practice with improvements to measurement equipment, human dose modeling of inhaled radioactivity, and radiation safety regulations. To present a wide picture of the field, it covers the international and national standards that guide the quality of air sampling measurements and equipment. It discusses emergency response issues, including radioactive fallout and the assets used ...

  3. Microencapsulation system and method

    Science.gov (United States)

    Morrison, Dennis R. (Inventor)

    2009-01-01

    A microencapsulation apparatus is provided which is configured to form co-axial multi-lamellar microcapsules from materials discharged from first and second microsphere dispensers of the apparatus. A method of fabricating and processing microcapsules is also provided which includes forming distinct droplets comprising one or more materials and introducing the droplets directly into a solution bath to form a membrane around the droplets such that a plurality of microcapsules are formed. A microencapsulation system is provided which includes a microcapsule production unit, a fluidized passage for washing and harvesting microcapsules dispensed from the microcapsule production unit and a flow sensor for sizing and counting the microcapsules. In some embodiments, the microencapsulation system may further include a controller configured to simultaneously operate the microcapsule production unit, fluidized passage and flow sensor to process the microcapsules in a continuous manner.

  4. Baryons with functional methods

    Directory of Open Access Journals (Sweden)

    Fischer Christian S.

    2017-01-01

    Full Text Available We summarise recent results on the spectrum of ground-state and excited baryons and their form factors in the framework of functional methods. As an improvement upon similar approaches we explicitly take into account the underlying momentum-dependent dynamics of the quark-gluon interaction that leads to dynamical chiral symmetry breaking. For light octet and decuplet baryons we find a spectrum in very good agreement with experiment, including the level ordering between the positive- and negative-parity nucleon states. Comparing the three-body framework with the quark-diquark approximation, we do not find significant differences in the spectrum for those states that have been calculated in both frameworks. This situation is different in the electromagnetic form factor of the Δ, which may serve to distinguish both pictures by comparison with experiment and lattice QCD.

  5. Floating Silicon Method

    Energy Technology Data Exchange (ETDEWEB)

    Kellerman, Peter

    2013-12-21

    The Floating Silicon Method (FSM) project at Applied Materials (formerly Varian Semiconductor Equipment Associates), has been funded, in part, by the DOE under a “Photovoltaic Supply Chain and Cross Cutting Technologies” grant (number DE-EE0000595) for the past four years. The original intent of the project was to develop the FSM process from concept to a commercially viable tool. This new manufacturing equipment would support the photovoltaic industry in following ways: eliminate kerf losses and the consumable costs associated with wafer sawing, allow optimal photovoltaic efficiency by producing high-quality silicon sheets, reduce the cost of assembling photovoltaic modules by creating large-area silicon cells which are free of micro-cracks, and would be a drop-in replacement in existing high efficiency cell production process thereby allowing rapid fan-out into the industry.

  6. Method for radioactivity monitoring

    Science.gov (United States)

    Umbarger, C. John; Cowder, Leo R.

    1976-10-26

    The disclosure relates to a method for analyzing uranium and/or thorium contents of liquid effluents preferably utilizing a sample containing counting chamber. Basically, 185.7-keV gamma rays following .sup.235 U alpha decay to .sup.231 Th which indicate .sup.235 U content and a 63-keV gamma ray doublet found in the nucleus of .sup.234 Pa, a granddaughter of .sup.238 U, are monitored and the ratio thereof taken to derive uranium content and isotopic enrichment .sup.235 U/.sup.235 U + .sup.238 U) in the liquid effluent. Thorium content is determined by monitoring the intensity of 238-keV gamma rays from the nucleus of .sup.212 Bi in the decay chain of .sup.232 Th.

  7. Mathematical methods in engineering

    CERN Document Server

    Machado, José

    2014-01-01

    This book presents a careful selection of the contributions presented at the Mathematical Methods in Engineering (MME10) International Symposium, held at the Polytechnic Institute of Coimbra- Engineering Institute of Coimbra (IPC/ISEC), Portugal, October 21-24, 2010. The volume discusses recent developments about theoretical and applied mathematics toward the solution of engineering problems, thus covering a wide range of topics, such as:  Automatic Control, Autonomous Systems, Computer Science, Dynamical Systems and Control,  Electronics, Finance and Economics, Fluid Mechanics and Heat Transfer, Fractional Mathematics, Fractional Transforms and Their Applications,  Fuzzy Sets and Systems, Image and Signal Analysis, Image Processing, Mechanics, Mechatronics, Motor Control and Human Movement Analysis, Nonlinear Dynamics, Partial Differential Equations, Robotics, Acoustics, Vibration and Control, and Wavelets.

  8. Freeze drying method

    Science.gov (United States)

    Coppa, Nicholas V.; Stewart, Paul; Renzi, Ernesto

    1999-01-01

    The present invention provides methods and apparatus for freeze drying in which a solution, which can be a radioactive salt dissolved within an acid, is frozen into a solid on vertical plates provided within a freeze drying chamber. The solid is sublimated into vapor and condensed in a cold condenser positioned above the freeze drying chamber and connected thereto by a conduit. The vertical positioning of the cold condenser relative to the freeze dryer helps to help prevent substances such as radioactive materials separated from the solution from contaminating the cold condenser. Additionally, the system can be charged with an inert gas to produce a down rush of gas into the freeze drying chamber to also help prevent such substances from contaminating the cold condenser.

  9. Adaptive multiresolution methods

    Directory of Open Access Journals (Sweden)

    Schneider Kai

    2011-12-01

    Full Text Available These lecture notes present adaptive multiresolution schemes for evolutionary PDEs in Cartesian geometries. The discretization schemes are based either on finite volume or finite difference schemes. The concept of multiresolution analyses, including Harten’s approach for point and cell averages, is described in some detail. Then the sparse point representation method is discussed. Different strategies for adaptive time-stepping, like local scale dependent time stepping and time step control, are presented. Numerous numerical examples in one, two and three space dimensions validate the adaptive schemes and illustrate the accuracy and the gain in computational efficiency in terms of CPU time and memory requirements. Another aspect, modeling of turbulent flows using multiresolution decompositions, the so-called Coherent Vortex Simulation approach is also described and examples are given for computations of three-dimensional weakly compressible mixing layers. Most of the material concerning applications to PDEs is assembled and adapted from previous publications [27, 31, 32, 34, 67, 69].

  10. Location predicting methods for UAVs

    Science.gov (United States)

    Peng, Xiaodong; Zhang, Yu

    2017-08-01

    Location prediction of unmanned aerial vehicle (UAV) is important for fighting with its enemy and ensuring its normal operation. This paper presents the motion model of UAVs and reduces the state space into 7 dimensions. The Bayesian Network, Markov Chain, Curve Fitting and Neural Network are introduced for designing predicting methods. Then Curve Fitting Predicting method, Markov Chain Predicting method, Bayesian Network Predicting method and Neural Network Predicting method are designed for UAVs. The simulation result shows that 1) Neural Network Predicting method has highest predicting accuracy; 2) Markov Chain Predicting method and Bayesian Network Predicting method methods have similar performance and both are better than Bayesian Network Predicting method methods; 3) Neural Network Predicting method is the first choice when predicting the locations of UAVs.

  11. Characterization Methods of Encapsulates

    Science.gov (United States)

    Zhang, Zhibing; Law, Daniel; Lian, Guoping

    , reliable methods which can be used to characterize these properties of encapsulates are vital. In this chapter, the state-of-art of these methods, their principles and applications, and release mechanisms are described as follows.

  12. Quinones in the A1 binding site in photosystem I studied using time-resolved FTIR difference spectroscopy.

    Science.gov (United States)

    Makita, Hiroki; Rohani, Leyla; Zhao, Nan; Hastings, Gary

    2017-09-01

    Time-resolved step-scan FTIR difference spectroscopy at low temperature (77 K) has been used to study photosystem I particles with phylloquinone (2-methyl-3-phytyl-1,4-naphthaquinone) and menadione (2-methyl-1,4-naphthaquinone) incorporated into the A1 binding site. By subtracting spectra for PSI with phylloquinone incorporated from spectra for PSI with menadione incorporated a (menadione - phylloquinone) double difference spectrum was constructed. In the double difference spectrum bands associated with protein vibrational modes effectively cancel, and the bands in the spectrum are primarily associated with the neutral and reduced states of the two quinones in the A1 binding site. To aid in the assignment of bands in the experimental double difference spectrum, a double difference spectrum was calculated using three-layer ONIOM methods. The calculated and experimental spectra agree well, allowing unambiguous band assignments to be made. The ONIOM calculations show that both quinones in the A1 binding site are similarly oriented, with only a single hydrogen bond between the C4=O quinone carbonyl group and the backbone NH group of a leucine residue. For the semi-quinone species, but not for the neutral species, this hydrogen bond appears to be very strong. Finally, we have for the first time been able to unmask and identify infrared difference bands associated with neutral naphthoquinone species occupying the A1 binding site in PSI. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Business Research Method - A Review

    National Research Council Canada - National Science Library

    S A Chintaman

    2014-01-01

    ..., various designs of observation studies, the communication approach in data collection, errors in communication research, methods to be chosen for communication method, experimentation-its uses for research...

  14. Methods and Technologies Branch (MTB)

    Science.gov (United States)

    The Methods and Technologies Branch focuses on methods to address epidemiologic data collection, study design and analysis, and to modify technological approaches to better understand cancer susceptibility.

  15. Role of empirical methods

    Science.gov (United States)

    Sternfeld, H.

    1982-01-01

    There are different levels of helicopter noise prediction which may be appropriate at various stages in the design process. In the early preliminary design stages, when available information is usually limited to parameters such as gross weight, tip speed, forward speed, rotor radius, and possibly number of blades, one is limited to purely empirically based methodology. As the design progresses, and airfoil blade planforms and twists are defined, predictions of airloads, vortex paths, and compressibility effects may permit application of more analytically based sound pressure level prediction methods. At the present stage of development of first principle prediction methodology, however, the designer may still find it necessary to supplement such analyses with modifications based on empirical experience. Various causes and parameters of helicopter noise were identified and discussed from the standpoint of prediction. Rotational noise, blade-vortex interaction noise, thickness noise, broadband noise, and flyover noise were considered. A modular computer program for helicopter noise prediction (HELNOP) was described briefly. Wind tunnel models as useful tools in predicting full scale helicopter noise were also discussed.

  16. Bismuth generator method

    Science.gov (United States)

    Bray, L.A.; DesChane, J.R.

    1998-05-05

    A method is described for separating {sup 213}Bi from a solution of radionuclides wherein the solution contains a concentration of the chloride ions and hydrogen ions adjusted to allow the formation of a chloride complex. The solution is then brought into contact with an anion exchange resin, whereupon {sup 213}Bi is absorbed from the solution and adhered onto the anion exchange resin in the chloride complex. Other non-absorbing radionuclides such as {sup 225}Ra, {sup 225}Ac, and {sup 221}Fr, along with HCl are removed from the anion exchange resin with a scrub solution. The {sup 213}Bi is removed from the anion exchange resin by washing the anion exchange resin with a stripping solution free of chloride ions and with a reduced hydrogen ion concentration which breaks the chloride anionic complex, releasing the {sup 213}Bi as a cation. In a preferred embodiment of the present invention, the anion exchange resin is provided as a thin membrane, allowing for extremely rapid adherence and stripping of the {sup 213}Bi. A preferred stripping solution for purification of {sup 213}Bi for use in medical applications includes sodium acetate, pH 5.5. A protein conjugated with bifunctional chelating agents in vivo with the NaOAc receives the {sup 213}Bi as it is being released from the anion exchange resin. 10 figs.

  17. Method for biological purification

    Science.gov (United States)

    Lucido, John A.; Keenan, Daniel; Premuzic, Eugene T.; Lin, Mow S.; Shelenkova, Ludmila

    2001-03-27

    An apparatus is disclosed for containing a microorganism culture in an active exponential growth and delivering a supply of microorganisms to an environment containing wastes for bio-augmenting the biodegradation of the wastes. The apparatus comprises a bioreactor and an operably connected controller. The bioreactor has a bioreactor chamber for containing a supply of microorganisms, a second chamber for containing a supply of water and inorganic nutrients, and a third chamber for containing a supply of organic nutrients. The bioreactor is operably connected to the controller in which a first pump is operably connected in fluid communication between the bioreactor chamber and the second chamber and third chamber, and a second pump is operably connected in fluid communication between the bioreactor chamber and the environment containing wastes to be biodegraded. The controller further includes a timer and regulator operably connected to the first and second pumps to effectively maintain the microorganisms in exponential growth in the bioreactor chamber and to deliver microorganisms to an environment to be treated. Also, disclosed is a method for bio-augmenting the biodegradation of wastes.

  18. Statistical methods for forecasting

    CERN Document Server

    Abraham, Bovas

    2009-01-01

    The Wiley-Interscience Paperback Series consists of selected books that have been made more accessible to consumers in an effort to increase global appeal and general circulation. With these new unabridged softcover volumes, Wiley hopes to extend the lives of these works by making them available to future generations of statisticians, mathematicians, and scientists."This book, it must be said, lives up to the words on its advertising cover: ''Bridging the gap between introductory, descriptive approaches and highly advanced theoretical treatises, it provides a practical, intermediate level discussion of a variety of forecasting tools, and explains how they relate to one another, both in theory and practice.'' It does just that!"-Journal of the Royal Statistical Society"A well-written work that deals with statistical methods and models that can be used to produce short-term forecasts, this book has wide-ranging applications. It could be used in the context of a study of regression, forecasting, and time series ...

  19. Production Methods for Hyaluronan

    Directory of Open Access Journals (Sweden)

    Carmen G. Boeriu

    2013-01-01

    Full Text Available Hyaluronan is a polysaccharide with multiple functions in the human body being involved in creating flexible and protective layers in tissues and in many signalling pathways during embryonic development, wound healing, inflammation, and cancer. Hyaluronan is an important component of active pharmaceutical ingredients for treatment of, for example, arthritis and osteoarthritis, and its commercial value far exceeds that of other microbial extracellular polysaccharides. Traditionally hyaluronan is extracted from animal waste which is a well-established process now. However, biotechnological synthesis of biopolymers provides a wealth of new possibilities. Therefore, genetic/metabolic engineering has been applied in the area of tailor-made hyaluronan synthesis. Another approach is the controlled artificial (in vitro synthesis of hyaluronan by enzymes. Advantage of using microbial and enzymatic synthesis for hyaluronan production is the simpler downstream processing and a reduced risk of viral contamination. In this paper an overview of the different methods used to produce hyaluronan is presented. Emphasis is on the advancements made in the field of the synthesis of bioengineered hyaluronan.

  20. Desulfurization apparatus and method

    Science.gov (United States)

    Rong, Charles; Jiang, Rongzhong; Chu, Deryn

    2013-06-18

    A method and system for desulfurization comprising first and second metal oxides; a walled enclosure having an inlet and an exhaust for the passage of gas to be treated; the first and second metal oxide being combinable with hydrogen sulfide to produce a reaction comprising a sulfide and water; the first metal oxide forming a first layer and the second metal oxide forming a second layer within the walled surroundings; the first and second layers being positioned so the first layer removes the bulk amount of the hydrogen sulfide from the treated gas prior to passage through the second layer, and the second layer removes substantially all of the remaining hydrogen sulfide from the treated gas; the first metal oxide producing a stoichiometrical capacity in excess of 500 mg sulfur/gram; the second metal oxide reacts with the hydrogen sulfide more favorably but has a stoichometrical capacity which is less than the first reactant; whereby the optimal amount by weight of the first and second metal oxides is achieved by utilizing two to three units by weight of the first metal oxide for every unit of the second metal oxide.

  1. Conference on Logical Methods

    CERN Document Server

    Remmel, Jeffrey; Shore, Richard; Sweedler, Moss; Progress in Computer Science and Applied Logic

    1993-01-01

    The twenty-six papers in this volume reflect the wide and still expanding range of Anil Nerode's work. A conference on Logical Methods was held in honor of Nerode's sixtieth birthday (4 June 1992) at the Mathematical Sciences Institute, Cornell University, 1-3 June 1992. Some of the conference papers are here, but others are from students, co-workers and other colleagues. The intention of the conference was to look forward, and to see the directions currently being pursued, in the development of work by, or with, Nerode. Here is a brief summary of the contents of this book. We give a retrospective view of Nerode's work. A number of specific areas are readily discerned: recursive equivalence types, recursive algebra and model theory, the theory of Turing degrees and r.e. sets, polynomial-time computability and computer science. Nerode began with automata theory and has also taken a keen interest in the history of mathematics. All these areas are represented. The one area missing is Nerode's applied mathematica...

  2. A method cache for Patmos

    DEFF Research Database (Denmark)

    Degasperi, Philipp; Hepp, Stefan; Puffitsch, Wolfgang

    2014-01-01

    For real-time systems we need time-predictable processors. This paper presents a method cache as a time-predictable solution for instruction caching. The method cache caches whole methods (or functions) and simplifies worst-case execution time analysis. We have integrated the method cache...

  3. Hydrogen storage methods

    Science.gov (United States)

    Züttel, Andreas

    Hydrogen exhibits the highest heating value per mass of all chemical fuels. Furthermore, hydrogen is regenerative and environmentally friendly. There are two reasons why hydrogen is not the major fuel of today's energy consumption. First of all, hydrogen is just an energy carrier. And, although it is the most abundant element in the universe, it has to be produced, since on earth it only occurs in the form of water and hydrocarbons. This implies that we have to pay for the energy, which results in a difficult economic dilemma because ever since the industrial revolution we have become used to consuming energy for free. The second difficulty with hydrogen as an energy carrier is its low critical temperature of 33 K (i.e. hydrogen is a gas at ambient temperature). For mobile and in many cases also for stationary applications the volumetric and gravimetric density of hydrogen in a storage material is crucial. Hydrogen can be stored using six different methods and phenomena: (1) high-pressure gas cylinders (up to 800 bar), (2) liquid hydrogen in cryogenic tanks (at 21 K), (3) adsorbed hydrogen on materials with a large specific surface area (at Tchemically bonded in covalent and ionic compounds (at ambient pressure), or (6) through oxidation of reactive metals, e.g. Li, Na, Mg, Al, Zn with water. The most common storage systems are high-pressure gas cylinders with a maximum pressure of 20 MPa (200 bar). New lightweight composite cylinders have been developed which are able to withstand pressures up to 80 MPa (800 bar) and therefore the hydrogen gas can reach a volumetric density of 36 kg.m-3, approximately half as much as in its liquid state. Liquid hydrogen is stored in cryogenic tanks at 21.2 K and ambient pressure. Due to the low critical temperature of hydrogen (33 K), liquid hydrogen can only be stored in open systems. The volumetric density of liquid hydrogen is 70.8 kg.m-3, and large volumes, where the thermal losses are small, can cause hydrogen to reach a

  4. Research of speech recognition methods

    OpenAIRE

    Prokopovič, Valerij

    2005-01-01

    Two speech recognition methods: Dynamic Time Warping and Hidden Markov model based methods were investigated in this work To estimate efficiency of the methods, speaker dependent and speaker independent isolated word recognition experiments were performed. During experimental research it was determined that Dynamic Time Warping method is suitable only for speaker dependent speech recognition. Hidden Markov model based method is suitable for both – speaker dependent and speaker independent spe...

  5. Method Points: towards a metric for method complexity

    Directory of Open Access Journals (Sweden)

    Graham McLeod

    1998-11-01

    Full Text Available A metric for method complexity is proposed as an aid to choosing between competing methods, as well as in validating the effects of method integration or the products of method engineering work. It is based upon a generic method representation model previously developed by the author and adaptation of concepts used in the popular Function Point metric for system size. The proposed technique is illustrated by comparing two popular I.E. deliverables with counterparts in the object oriented Unified Modeling Language (UML. The paper recommends ways to improve the practical adoption of new methods.

  6. Methods in Computational Cosmology

    Science.gov (United States)

    Vakili, Mohammadjavad

    State of the inhomogeneous universe and its geometry throughout cosmic history can be studied by measuring the clustering of galaxies and the gravitational lensing of distant faint galaxies. Lensing and clustering measurements from large datasets provided by modern galaxy surveys will forever shape our understanding of the how the universe expands and how the structures grow. Interpretation of these rich datasets requires careful characterization of uncertainties at different stages of data analysis: estimation of the signal, estimation of the signal uncertainties, model predictions, and connecting the model to the signal through probabilistic means. In this thesis, we attempt to address some aspects of these challenges. The first step in cosmological weak lensing analyses is accurate estimation of the distortion of the light profiles of galaxies by large scale structure. These small distortions, known as the cosmic shear signal, are dominated by extra distortions due to telescope optics and atmosphere (in the case of ground-based imaging). This effect is captured by a kernel known as the Point Spread Function (PSF) that needs to be fully estimated and corrected for. We address two challenges a head of accurate PSF modeling for weak lensing studies. The first challenge is finding the centers of point sources that are used for empirical estimation of the PSF. We show that the approximate methods for centroiding stars in wide surveys are able to optimally saturate the information content that is retrievable from astronomical images in the presence of noise. The fist step in weak lensing studies is estimating the shear signal by accurately measuring the shapes of galaxies. Galaxy shape measurement involves modeling the light profile of galaxies convolved with the light profile of the PSF. Detectors of many space-based telescopes such as the Hubble Space Telescope (HST) sample the PSF with low resolution. Reliable weak lensing analysis of galaxies observed by the HST

  7. Dianhydrides, polyimides, methods of making each, and methods of use

    KAUST Repository

    Ma, Xiaohua

    2015-01-08

    Embodiments of the present disclosure provide for an aromatic dianhydride, a method of making an aromatic dianhydride, an aromatic dianhydride-based polyimide, a method of making an aromatic dianhydride-based polyimide, and the like.

  8. John Butcher and hybrid methods

    Science.gov (United States)

    Mehdiyeva, Galina; Imanova, Mehriban; Ibrahimov, Vagif

    2017-07-01

    As is known there are the mainly two classes of the numerical methods for solving ODE, which is commonly called a one and multistep methods. Each of these methods has certain advantages and disadvantages. It is obvious that the method which has better properties of these methods should be constructed at the junction of them. In the middle of the XX century, Butcher and Gear has constructed at the junction of the methods of Runge-Kutta and Adams, which is called hybrid method. Here considers the construction of certain generalizations of hybrid methods, with the high order of accuracy and to explore their application to solving the Ordinary Differential, Volterra Integral and Integro-Differential equations. Also have constructed some specific hybrid methods with the degree p ≤ 10.

  9. The Value of Mixed Methods Research: A Mixed Methods Study

    Science.gov (United States)

    McKim, Courtney A.

    2017-01-01

    The purpose of this explanatory mixed methods study was to examine the perceived value of mixed methods research for graduate students. The quantitative phase was an experiment examining the effect of a passage's methodology on students' perceived value. Results indicated students scored the mixed methods passage as more valuable than those who…

  10. Catalysts, methods of making catalysts, and methods of use

    KAUST Repository

    Renard, Laetitia

    2014-03-06

    Embodiments of the present disclosure provide for catalysts, methods of making catalysts, methods of using catalysts, and the like. In an embodiment, the method of making the catalysts can be performed in a single step with a metal nanoparticle precursor and a metal oxide precursor, where a separate stabilizing agent is not needed.

  11. Lectures on Monte Carlo methods

    CERN Document Server

    Madras, Neal

    2001-01-01

    Monte Carlo methods form an experimental branch of mathematics that employs simulations driven by random number generators. These methods are often used when others fail, since they are much less sensitive to the "curse of dimensionality", which plagues deterministic methods in problems with a large number of variables. Monte Carlo methods are used in many fields: mathematics, statistics, physics, chemistry, finance, computer science, and biology, for instance. This book is an introduction to Monte Carlo methods for anyone who would like to use these methods to study various kinds of mathemati

  12. Numerical Methods for Stochastic Computations A Spectral Method Approach

    CERN Document Server

    Xiu, Dongbin

    2010-01-01

    The first graduate-level textbook to focus on fundamental aspects of numerical methods for stochastic computations, this book describes the class of numerical methods based on generalized polynomial chaos (gPC). These fast, efficient, and accurate methods are an extension of the classical spectral methods of high-dimensional random spaces. Designed to simulate complex systems subject to random inputs, these methods are widely used in many areas of computer science and engineering. The book introduces polynomial approximation theory and probability theory; describes the basic theory of gPC meth

  13. [Physical methods and molecular biology].

    Science.gov (United States)

    Serdiuk, I N

    2009-01-01

    The review is devoted to the description of the current state of physical and chemical methods used for studying the structural and functional bases of living processes. Special attention is focused on the physical methods that have opened a new page in the research of the structure of biological macromolecules. They include primarily the methods of detecting and manipulating single molecules using optical and magnetic traps. New physical methods, such as two-dimensional infrared spectroscopy, fluorescence correlation spectroscopy and magnetic resonance microscopy are also analyzed briefly in the review. The path that physics and biology have passed for the latest 55 years shows that there is no single method providing all necessary information on macromolecules and their interactions. Each method provides its space-time view of the system. All physical methods are complementary. It is just complementarity that is the fundamental idea justifying the existence in practice of all physical methods, whose description is the aim of the review.

  14. Comparison of Artificial Compressibility Methods

    Science.gov (United States)

    Kiris, Cetin; Housman, Jeffrey; Kwak, Dochan

    2004-01-01

    Various artificial compressibility methods for calculating the three-dimensional incompressible Navier-Stokes equations are compared. Each method is described and numerical solutions to test problems are conducted. A comparison based on convergence behavior, accuracy, and robustness is given.

  15. Operator theory and numerical methods

    CERN Document Server

    Fujita, H; Suzuki, T

    2001-01-01

    In accordance with the developments in computation, theoretical studies on numerical schemes are now fruitful and highly needed. In 1991 an article on the finite element method applied to evolutionary problems was published. Following the method, basically this book studies various schemes from operator theoretical points of view. Many parts are devoted to the finite element method, but other schemes and problems (charge simulation method, domain decomposition method, nonlinear problems, and so forth) are also discussed, motivated by the observation that practically useful schemes have fine mathematical structures and the converses are also true. This book has the following chapters: 1. Boundary Value Problems and FEM. 2. Semigroup Theory and FEM. 3. Evolution Equations and FEM. 4. Other Methods in Time Discretization. 5. Other Methods in Space Discretization. 6. Nonlinear Problems. 7. Domain Decomposition Method.

  16. Mixed methods research for TESOL

    CERN Document Server

    Brown, James; Farr, Fiona

    2014-01-01

    Defining and discussing the relevance of theoretical and practical issues involved in mixed methods research. Covering the basics of research methodology, this textbook shows you how to choose and combine quantitative and qualitative research methods to b

  17. Statistical methods for quality improvement

    National Research Council Canada - National Science Library

    Ryan, Thomas P

    2011-01-01

    ...."-TechnometricsThis new edition continues to provide the most current, proven statistical methods for quality control and quality improvementThe use of quantitative methods offers numerous benefits...

  18. Explorative methods in linear models

    DEFF Research Database (Denmark)

    Høskuldsson, Agnar

    2004-01-01

    The author has developed the H-method of mathematical modeling that builds up the model by parts, where each part is optimized with respect to prediction. Besides providing with better predictions than traditional methods, these methods provide with graphic procedures for analyzing different feat...... features in data. These graphic methods extend the well-known methods and results of Principal Component Analysis to any linear model. Here the graphic procedures are applied to linear regression and Ridge Regression.......The author has developed the H-method of mathematical modeling that builds up the model by parts, where each part is optimized with respect to prediction. Besides providing with better predictions than traditional methods, these methods provide with graphic procedures for analyzing different...

  19. International Conference eXtended Discretization MethodS

    CERN Document Server

    Benvenuti, Elena

    2016-01-01

    This book gathers selected contributions on emerging research work presented at the International Conference eXtended Discretization MethodS (X-DMS), held in Ferrara in September 2015. It highlights the most relevant advances made at the international level in the context of expanding classical discretization methods, like finite elements, to the numerical analysis of a variety of physical problems. The improvements are intended to achieve higher computational efficiency and to account for special features of the solution directly in the approximation space and/or in the discretization procedure. The methods described include, among others, partition of unity methods (meshfree, XFEM, GFEM), virtual element methods, fictitious domain methods, and special techniques for static and evolving interfaces. The uniting feature of all contributions is the direct link between computational methodologies and their application to different engineering areas.

  20. The Hertz's Method of Superpotential

    Science.gov (United States)

    Bleyer, U.; Treder, H.-J.

    The Method of HERTZ consists in the solution of the electromagnetic field equations by the help of a superpotential. We analyse the applicability of this method to more general field equations.Translated AbstractDie Hertzsche Methode der SuperpotentialeGemäß HERTZ können die Feldgleichungen der Elektrodynamik mit Hilfe eines Superpotentials gelöst werden. Wir untersuchen im folgenden die Anwendbarkeit dieser Methode auf allgemeinere Feldgleichungen.