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Sample records for semi-empirical method oniom

  1. Semi-empirical Determination of Detection Efficiency for Voluminous Source by Effective Solid Angle Method

    Energy Technology Data Exchange (ETDEWEB)

    Kang, M. Y.; Kim, J. H.; Choi, H. D. [Seoul National Univ., Seoul (Korea, Republic of); Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    In the field of γ-ray measurements, the determination of full energy (FE) absorption peak efficiency for a voluminous sample is difficult, because the preparation of the certified radiation source with the same chemical composition and geometry for the original voluminous sample is not easy. In order to solve this inconvenience, simulation or semi-empirical methods are preferred in many cases. Effective Solid Angle (ESA) Code which includes semi-empirical approach has been developed by the Applied Nuclear Physics Group in Seoul National University. In this study, we validated ESA code by using Marinelli type voluminous KRISS (Korea Research Institute of Standards and Science) CRM (Certified Reference Materials) sources and IAEA standard γ-ray point sources. And semi-empirically determined efficiency curve for voluminous source by using the ESA code is compared with the experimental value. We calculated the efficiency curve of voluminous source from the measured efficiency of standard point source by using the ESA code. We will carry out the ESA code validation by measurement of various CRM volume sources with detector of different efficiency.

  2. A semi-empirical method for measuring thickness of pipe-wall using gamma scattering technique

    International Nuclear Information System (INIS)

    Vo Hoang Nguyen; Hua Tuyet Le; Le Dinh Minh Quan; Hoang Duc Tam; Le Bao Tran; Tran Thien Thanh; Tran Nguyen Thuy Ngan; Chau Van Tao; VNUHCM-University of Science, Ho Chi Minh City; Huynh Dinh Chuong

    2016-01-01

    In this work, we propose a semi-empirical method for determining the thickness of pipe-wall, of which the determination is performed by combining the experimental and Monte Carlo simulation data. The testing measurements show that this is an efficient method to measure the thickness of pipe-wall. In addition, this work also shows that it could use a NaI(Tl) scintillation detector and a low activity source to measure the thickness of pipe-wall, which is simple, quick and high accuracy method. (author)

  3. Comparison of a semi-empirical method with some model codes for gamma-ray spectrum calculation

    Energy Technology Data Exchange (ETDEWEB)

    Sheng, Fan; Zhixiang, Zhao [Chinese Nuclear Data Center, Beijing, BJ (China)

    1996-06-01

    Gamma-ray spectra calculated by a semi-empirical method are compared with those calculated by the model codes such as GNASH, TNG, UNF and NDCP-1. The results of the calculations are discussed. (2 tabs., 3 figs.).

  4. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    Science.gov (United States)

    Sikorska, Celina; Puzyn, Tomasz

    2015-11-01

    The capability of reproducing the open circuit voltages (V oc) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

  5. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    International Nuclear Information System (INIS)

    Sikorska, Celina; Puzyn, Tomasz

    2015-01-01

    The capability of reproducing the open circuit voltages (V oc ) of 15 representative C 60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc ), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C 61 -buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO ). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications. (paper)

  6. 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

  7. Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods

    International Nuclear Information System (INIS)

    Kim, Chan Kyung; Kim, Chang Kon; Kim, Miri; Lee, Hai Whang; Cho, Soo Gyeong

    2013-01-01

    Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties

  8. 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 such as ubiq......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...

  9. 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

    2017-10-28

    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.

  10. 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.

  11. 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; Christensen, Anders S

    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 such as ubiq......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...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

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

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available 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 such as ubiquitin a reasonable speedup (up to a factor of six is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

  13. The performance of selected semi-empirical and DFT methods in studying C₆₀ fullerene derivatives.

    Science.gov (United States)

    Sikorska, Celina; Puzyn, Tomasz

    2015-11-13

    The capability of reproducing the open circuit voltages (V(oc)) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V(oc)), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E(HOMO)). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

  14. Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

    Science.gov (United States)

    Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

    2018-02-01

    In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

  15. Hydrodynamic Modeling for Autonomous Underwater Vehicles Using Computational and Semi-Empirical Methods

    OpenAIRE

    Geisbert, Jesse Stuart

    2007-01-01

    Buoyancy driven underwater gliders, which locomote by modulating their buoyancy and their attitude with moving mass actuators and inflatable bladders, are proving their worth as efficient long-distance, long-duration ocean sampling platforms. Gliders have the capability to travel thousands of kilometers without a need to stop or recharge. There is a need for the development of methods for hydrodynamic modeling. This thesis aims to determine the hydrodynamic parameters for the governing equat...

  16. An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

    Science.gov (United States)

    Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

    2012-01-01

    We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

  17. 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.

  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. 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.

  20. 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

    for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum mechanical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction...

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

    Science.gov (United States)

    Wilczura-Wachnik, Hanna; Jónsdóttir, Svava Osk

    2003-04-01

    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 repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum chemical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction 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, and the total vapor pressures of the methylcyclohexane+ethylbenzene system were calculated. The latter system was compared to experimental data, giving qualitative agreement. Figure Solvent activities for the methylcylcohexane(1)+polystyrene(2) system at 316 K. Parameters aij (blue line) obtained with the AM1 method; parameters aij (pink line) from VLE data for the ethylbenzene+methylcyclohexane system. The abscissa is the polymer weight fraction defined as y2(x1)=(1mx1)M2/[x1M1+(1mx1)M2], where x1 is the solvent mole fraction and Mi are the molecular weights of the components.

  2. Semi-empirical equivalent field method for dose determination in midline block fields for cobalt - 60 beam

    International Nuclear Information System (INIS)

    Tagoe, S.N.A.; Nani, E.K.; Yarney, J.; Edusa, C.; Quayson-Sackey, K.; Nyamadi, K.M.; Sasu, E.

    2012-01-01

    For teletherapy treatment time calculations, midline block fields are resolved into two fields, but neglecting scattering from other fields, the effective equivalent square field size of the midline block is assumed to the resultant field. Such approach is underestimation, and may be detrimental in achieving the recommended uncertainty of ± 5 % for patient's radiation dose delivery. By comparison, the deviations of effective equivalent square field sizes by calculations and experiments were within 13.2 % for cobalt 60 beams of GWGP80 cobalt 60 teletherapy. Therefore, a modified method incorporating the scatter contributions was adopted to estimate the effective equivalent square field size for midline block field. The measured outputs of radiation beams with the block were compared with outputs of square fields without the blocks (only the block tray) at depths of 5 and 10 cm for the teletherapy machine employing isocentric technique, and the accuracy was within ± 3 % for the cobalt 60 beams. (au)

  3. Application of particle-mesh Ewald summation to ONIOM theory

    International Nuclear Information System (INIS)

    Kobayashi, Osamu; Nanbu, Shinkoh

    2015-01-01

    Highlights: • Particle-mesh Ewald sum is extended to ONIOM scheme. • Non-adiabatic MD simulation in solution is performed. • The behavior of excited (Z)-penta-2,4-dieniminium cation in methanol is simulated. • The difference between gas phase and solution is predicted. - Abstract: We extended a particle mesh Ewald (PME) summation method to the ONIOM (our Own N-layered Integrated molecular Orbitals and molecular Mechanics) scheme (PME-ONIOM) to validate the simulation in solution. This took the form of a nonadiabatic ab initio molecular dynamics (MD) simulation in which the Zhu-Nakamura trajectory surface hopping (ZN-TSH) method was performed for the photoisomerization of a (Z)-penta-2,4-dieniminium cation (protonated Schiff base, PSB3) electronically excited to the S 1 state in a methanol solution. We also calculated a nonadiabatic ab initio MD simulation with only minimum image convention (MI-ONIOM). The lifetime determined by PME-ONIOM-MD was 3.483 ps. The MI-ONIOM-MD lifetime of 0.4642 ps was much shorter than those of PME-ONIOM-MD and the experimentally determined excited state lifetime. The difference eminently illustrated the accurate treatment of the long-range solvation effect, which destines the electronically excited PSB3 for staying in S 1 at the pico-second or the femto-second time scale.

  4. Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells.

    Science.gov (United States)

    Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

    2016-02-24

    A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424-7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20-30%) extent of Hartree-Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO-LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed.

  5. Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

    International Nuclear Information System (INIS)

    Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

    2016-01-01

    A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424–7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20–30%) extent of Hartree–Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO–LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed. (paper)

  6. A simple semi-empirical approximation for bond energy

    International Nuclear Information System (INIS)

    Jorge, F.E.; Giambiagi, M.; Giambiagi, M.S. de.

    1985-01-01

    A simple semi-empirical expression for bond energy, related with a generalized bond index, is proposed and applied within the IEH framework. The correlation with experimental data is good for the intermolecular bond energy of base pairs of nucleic acids and other hydrogen bonded systems. The intramolecular bond energies for a sample of molecules containing typical bonds and for hydrides are discussed. The results are compared with those obtained by other methods. (Author) [pt

  7. Semi-empirical formulas for sputtering yield

    International Nuclear Information System (INIS)

    Yamamura, Yasumichi

    1994-01-01

    When charged particles, electrons, light and so on are irradiated on solid surfaces, the materials are lost from the surfaces, and this phenomenon is called sputtering. In order to understand sputtering phenomenon, the bond energy of atoms on surfaces, the energy given to the vicinity of surfaces and the process of converting the given energy to the energy for releasing atoms must be known. The theories of sputtering and the semi-empirical formulas for evaluating the dependence of sputtering yield on incident energy are explained. The mechanisms of sputtering are that due to collision cascade in the case of heavy ion incidence and that due to surface atom recoil in the case of light ion incidence. The formulas for the sputtering yield of low energy heavy ion sputtering, high energy light ion sputtering and the general case between these extreme cases, and the Matsunami formula are shown. At the stage of the publication of Atomic Data and Nuclear Data Tables in 1984, the data up to 1983 were collected, and about 30 papers published thereafter were added. The experimental data for low Z materials, for example Be, B and C and light ion sputtering data were reported. The combination of ions and target atoms in the collected sputtering data is shown. The new semi-empirical formula by slightly adjusting the Matsunami formula was decided. (K.I.)

  8. Semi-empirical determination of the diffusion coefficient of the Fricke Xylenol Gel dosimeter through finite difference methods; Determinacao semi-empirica do coeficiente de difusao do dosimetro Fricke Xilenol Gel atraves do metodo de diferencas finitas

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, E.O.; Oliveira, L.N., E-mail: lucas@ifg.edu.br [Instituto Federal de Educacao, Ciencia e Tecnologia de Goias (IFG), Goiania, GO (Brazil)

    2014-11-01

    Partial Differential Equations (PDE) can model natural phenomena, such as related to physics, chemistry and engineering. For these classes of equations, analytical solutions are difficult to be obtained, so a computational approach is indicted. In this context, the Finite Difference Method (FDM) can provide useful tools for the field of Medical Physics. In this study, is described the implementation of a computational mesh, in order to be used in determining the Diffusion Coefficient (DC) of the Fricke Xylenol Gel dosimeter (FXG). The initial and boundary conditions both referred by experimental factors are modelled in FDM, thus making a semi-empirical study in determining the DC. Together, the method of Reflection and Superposition (SRM) and the analysis of experimental data, served as first validation for the simulation. Such methodologies interface generated concordant results for a range of error of 3% in concentration lines for small times when compared to the analytical solution. The result for the DC was 0.43 mm{sup 2} /h. This value is in concordance with measures parameters range found in polymer gels dosimeters: 0.3-2.0 mm{sup 2} /h. Therefore, the application of computer simulation methodology supported by the FDM may be used in determining the diffusion coefficient in FXG dosimeter. (author)

  9. Semi-empirical calculations for the ranges of fast ions in silicon

    Science.gov (United States)

    Belkova, Yu. A.; Teplova, Ya. A.

    2018-04-01

    A semi-empirical method is proposed to calculate the ion ranges in energy region E = 0.025-10 MeV/nucleon. The dependence of ion ranges on the projectile nuclear charge, mass and velocity is analysed. The calculations presented for ranges of ions with nuclear charges Z = 2-10 in silicon are compared with SRIM results and experimental data.

  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

    Energy Technology Data Exchange (ETDEWEB)

    Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    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. The semi-empirical low-level background statistics

    International Nuclear Information System (INIS)

    Tran Manh Toan; Nguyen Trieu Tu

    1992-01-01

    A semi-empirical low-level background statistics was proposed. The one can be applied to evaluated the sensitivity of low background systems, and to analyse the statistical error, the 'Rejection' and 'Accordance' criteria for processing of low-level experimental data. (author). 5 refs, 1 figs

  13. Predicting acid dew point with a semi-empirical model

    International Nuclear Information System (INIS)

    Xiang, Baixiang; Tang, Bin; Wu, Yuxin; Yang, Hairui; Zhang, Man; Lu, Junfu

    2016-01-01

    Highlights: • The previous semi-empirical models are systematically studied. • An improved thermodynamic correlation is derived. • A semi-empirical prediction model is proposed. • The proposed semi-empirical model is validated. - Abstract: Decreasing the temperature of exhaust flue gas in boilers is one of the most effective ways to further improve the thermal efficiency, electrostatic precipitator efficiency and to decrease the water consumption of desulfurization tower, while, when this temperature is below the acid dew point, the fouling and corrosion will occur on the heating surfaces in the second pass of boilers. So, the knowledge on accurately predicting the acid dew point is essential. By investigating the previous models on acid dew point prediction, an improved thermodynamic correlation formula between the acid dew point and its influencing factors is derived first. And then, a semi-empirical prediction model is proposed, which is validated with the data both in field test and experiment, and comparing with the previous models.

  14. Theoretical Semi-Empirical AM1 studies of Schiff Bases

    International Nuclear Information System (INIS)

    Arora, K.; Burman, K.

    2005-01-01

    The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)

  15. A semi-empirical two phase model for rocks

    International Nuclear Information System (INIS)

    Fogel, M.B.

    1993-01-01

    This article presents data from an experiment simulating a spherically symmetric tamped nuclear explosion. A semi-empirical two-phase model of the measured response in tuff is presented. A comparison is made of the computed peak stress and velocity versus scaled range and that measured on several recent tuff events

  16. Semi-empirical corrosion model for Zircaloy-4 cladding

    International Nuclear Information System (INIS)

    Nadeem Elahi, Waseem; Atif Rana, Muhammad

    2015-01-01

    The Zircaloy-4 cladding tube in Pressurize Water Reactors (PWRs) bears corrosion due to fast neutron flux, coolant temperature, and water chemistry. The thickness of Zircaloy-4 cladding tube may be decreased due to the increase in corrosion penetration which may affect the integrity of the fuel rod. The tin content and inter-metallic particles sizes has been found significantly in the magnitude of oxide thickness. In present study we have developed a Semiempirical corrosion model by modifying the Arrhenius equation for corrosion as a function of acceleration factor for tin content and accumulative annealing. This developed model has been incorporated into fuel performance computer code. The cladding oxide thickness data obtained from the Semi-empirical corrosion model has been compared with the experimental results i.e., numerous cases of measured cladding oxide thickness from UO 2 fuel rods, irradiated in various PWRs. The results of the both studies lie within the error band of 20μm, which confirms the validity of the developed Semi-empirical corrosion model. Key words: Corrosion, Zircaloy-4, tin content, accumulative annealing factor, Semi-empirical, PWR. (author)

  17. Semi-empirical neutron tool calibration (one and two-group approximation)

    International Nuclear Information System (INIS)

    Czubek, J.A.

    1988-01-01

    The physical principles of the new method of calibration of neutron tools for the rock porosity determination are given. A short description of the physics of neutron transport in the matter is presented together with some remarks on the elementary interactions of neutrons with nuclei (cross sections, group cross sections etc.). The definitions of the main integral parameters characterizing the neutron transport in the rock media are given. The three main approaches to the calibration problem: empirical, theoretical and semi-empirical are presented with some more detailed description of the latter one. The new semi-empirical approach is described. The method is based on the definition of the apparent slowing down or migration length for neutrons sensed by the neutron tool situated in the real borehole-rock conditions. To calculate this apparent slowing down or migration lengths the ratio of the proper space moments of the neutron distribution along the borehole axis is used. Theoretical results are given for one- and two-group diffusion approximations in the rock-borehole geometrical conditions when the tool is in the sidewall position. The physical and chemical parameters are given for the calibration blocks of the Logging Company in Zielona Gora. Using these data the neutron parameters of the calibration blocks have been calculated. An example, how to determine the calibration curve for the dual detector tool applying this new method and using the neutron parameters mentioned above together with the measurements performed in the calibration blocks, is given. The most important advantage of the new semi-empirical method of calibration is the possibility of setting on the unique calibration curve all experimental calibration data obtained for a given neutron tool for different porosities, lithologies and borehole diameters. 52 refs., 21 figs., 21 tabs. (author)

  18. Semi-empirical neural network models of controlled dynamical systems

    Directory of Open Access Journals (Sweden)

    Mihail V. Egorchev

    2017-12-01

    Full Text Available A simulation approach is discussed for maneuverable aircraft motion as nonlinear controlled dynamical system under multiple and diverse uncertainties including knowledge imperfection concerning simulated plant and its environment exposure. The suggested approach is based on a merging of theoretical knowledge for the plant with training tools of artificial neural network field. The efficiency of this approach is demonstrated using the example of motion modeling and the identification of the aerodynamic characteristics of a maneuverable aircraft. A semi-empirical recurrent neural network based model learning algorithm is proposed for multi-step ahead prediction problem. This algorithm sequentially states and solves numerical optimization subproblems of increasing complexity, using each solution as initial guess for subsequent subproblem. We also consider a procedure for representative training set acquisition that utilizes multisine control signals.

  19. Semi-empirical proton binding constants for natural organic matter

    Science.gov (United States)

    Matynia, Anthony; Lenoir, Thomas; Causse, Benjamin; Spadini, Lorenzo; Jacquet, Thierry; Manceau, Alain

    2010-03-01

    Average proton binding constants ( KH,i) for structure models of humic (HA) and fulvic (FA) acids were estimated semi-empirically by breaking down the macromolecules into reactive structural units (RSUs), and calculating KH,i values of the RSUs using linear free energy relationships (LFER) of Hammett. Predicted log KH,COOH and log KH,Ph-OH are 3.73 ± 0.13 and 9.83 ± 0.23 for HA, and 3.80 ± 0.20 and 9.87 ± 0.31 for FA. The predicted constants for phenolic-type sites (Ph-OH) are generally higher than those derived from potentiometric titrations, but the difference may not be significant in view of the considerable uncertainty of the acidity constants determined from acid-base measurements at high pH. The predicted constants for carboxylic-type sites agree well with titration data analyzed with Model VI (4.10 ± 0.16 for HA, 3.20 ± 0.13 for FA; Tipping, 1998), the Impermeable Sphere model (3.50-4.50 for HA; Avena et al., 1999), and the Stockholm Humic Model (4.10 ± 0.20 for HA, 3.50 ± 0.40 for FA; Gustafsson, 2001), but differ by about one log unit from those obtained by Milne et al. (2001) with the NICA-Donnan model (3.09 ± 0.51 for HA, 2.65 ± 0.43 for FA), and used to derive recommended generic values. To clarify this ambiguity, 10 high-quality titration data from Milne et al. (2001) were re-analyzed with the new predicted equilibrium constants. The data are described equally well with the previous and new sets of values ( R2 ⩾ 0.98), not necessarily because the NICA-Donnan model is overparametrized, but because titration lacks the sensitivity needed to quantify the full binding properties of humic substances. Correlations between NICA-Donnan parameters are discussed, but general progress is impeded by the unknown number of independent parameters that can be varied during regression of a model fit to titration data. The high consistency between predicted and experimental KH,COOH values, excluding those of Milne et al. (2001), gives faith in the proposed

  20. Holocene sea level, a semi-empirical contemplation

    Science.gov (United States)

    Bittermann, K.; Kemp, A.; Vermeer, M.; Rahmstorf, S.

    2017-12-01

    Holocene eustatic sea level from approximately -10,000-1800 CE was characterized by an increase of about 60m, 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 semi-empirical sea-level models. 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., et al. 2014. A data-constrained large ensemble analysis of Antarctic evolution since the Eemian. Quaternary science reviews, 103, 91

  1. Relationships between moment magnitude and fault parameters: theoretical and semi-empirical relationships

    Science.gov (United States)

    Wang, Haiyun; Tao, Xiaxin

    2003-12-01

    Fault parameters are important in earthquake hazard analysis. In this paper, theoretical relationships between moment magnitude and fault parameters including subsurface rupture length, downdip rupture width, rupture area, and average slip over the fault surface are deduced based on seismological theory. These theoretical relationships are further simplified by applying similarity conditions and an unique form is established. Then, combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study, a practical semi-empirical relationship is established. The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method. Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter. It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0, but downdip rupture widths of dip slip faults are not saturated in the moment magnitude ranges of this study.

  2. A semi-empirical approach to calculate gamma activities in environmental samples

    International Nuclear Information System (INIS)

    Palacios, D.; Barros, H.; Alfonso, J.; Perez, K.; Trujillo, M.; Losada, M.

    2006-01-01

    We propose a semi-empirical method to calculate radionuclide concentrations in environmental samples without the use of reference material and avoiding the typical complexity of Monte-Carlo codes. The calculation of total 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 at energies between 130 and 3000 keV. The absorption and sample efficiencies were determined from the mass absorption coefficients, obtained by the web program XCOM. Deviations between computed results and measured efficiencies for the RGTh-1 reference material are mostly within 10%. Radionuclide activities in marine sediment samples calculated by the proposed method and by the experimental relative method were in satisfactory agreement. The developed method can be used for routine environmental monitoring when efficiency uncertainties of 10% can be sufficient.(Author)

  3. Experimental and semi-empirical and DFT calculational studies on (E)-2-((2-morpholinoethyliminio)methyl)-4-nitrophenolate

    International Nuclear Information System (INIS)

    Alpaslan, Y. B.; Agar, E.; Ersahin, F.; Iskeleli, N. O.; Oeztekin, E.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 3H 1 7N 3 O 4 , has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the triclinic, space group P-1 with unit cell dimensions a=5.3520(4), b=10.9011(8), c=12.4537(9)A 0 , Mr=279.30, V=675.91(9)A 03 , Z=2, R1=0.037 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O- type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O- bond. Calculational studies were performed by using AM1, PM3, semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(C2-C1-C7-N1), which is varied from -180 0 degree to +180 0 degree in every 10 via PM3 semi-empirical method.

  4. Semi-empirical quantum evaluation of peptide - MHC class II binding

    Science.gov (United States)

    González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.

    2017-01-01

    Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.

  5. Synthesis, characterization and biological application of four novel metal-Schiff base complexes derived from allylamine and their interactions with human serum albumin: Experimental, molecular docking and ONIOM computational study.

    Science.gov (United States)

    Kazemi, Zahra; Rudbari, Hadi Amiri; Sahihi, Mehdi; Mirkhani, Valiollah; Moghadam, Majid; Tangestaninejad, Shahram; Mohammadpoor-Baltork, Iraj; Gharaghani, Sajjad

    2016-09-01

    Novel metal-based drug candidate including VOL2, NiL2, CuL2 and PdL2 have been synthesized from 2-hydroxy-1-allyliminomethyl-naphthalen ligand and have been characterized by means of elemental analysis (CHN), FT-IR and UV-vis spectroscopies. In addition, (1)H and (13)C NMR techniques were employed for characterization of the PdL2 complex. Single-crystal X-ray diffraction technique was utilized to characterise the structure of the complexes. The Cu(II), Ni(II) and Pd(II) complexes show a square planar trans-coordination geometry, while in the VOL2, the vanadium center has a distorted tetragonal pyramidal N2O3 coordination sphere. The HSA-binding was also determined, using fluorescence quenching, UV-vis spectroscopy, and circular dichroism (CD) titration method. The obtained results revealed that the HSA affinity for binding the synthesized compounds follows as PdL2>CuL2>VOL2>NiL2, indicating the effect of metal ion on binding constant. The distance between these compounds and HSA was obtained based on the Förster's theory of non-radiative energy transfer. Furthermore, computational methods including molecular docking and our Own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM) were carried out to investigate the HSA-binding of the compounds. Molecular docking calculation indicated the existence of hydrogen bond between amino acid residues of HSA and all synthesized compounds. The formation of the hydrogen bond in the HSA-compound systems leads to their stabilization. The ONIOM method was utilized in order to investigate HSA binding of 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 to HSA, indicating the strong interaction between the compounds and HSA. The value of binding constant depends on the extent of the resultant changes. This

  6. Rock models at Zielona Gora, Poland applied to the semi-empirical neutron tool calibration

    International Nuclear Information System (INIS)

    Czubek, J.A.; Ossowski, A.; Zorski, T.; Massalski, T.

    1995-01-01

    The semi-empirical calibration method applied to the neutron porosity tool is presented in this paper. It was used with the ODSN-102 tool of 70 mm diameter and equipped with an Am-Be neutron source at the calibration facility of Zielona Gora, Poland, inside natural and artificial rocks: four sandstone, four limestone and one dolomite block with borehole diameters of 143 and 216 mm, and three artificial ceramic blocks with borehole diameters of 90 and 180 mm. All blocks were saturated with fresh water, and fresh water was also inside all boreholes. In five blocks mineralized water (200,000 ppm NaCl) was introduced inside the boreholes. All neutron characteristics of the calibration blocks are given in this paper. The semi-empirical method of calibration correlates the tool readings observed experimentally with the general neutron parameter (GNP). This results in a general calibration curve, where the tool readings (TR) vs GNP are situated at one curve irrespective of their origin, i.e. of the formation lithology, borehole diameter, tool stand-off, brine salinity, etc. The n and m power coefficients are obtained experimentally during the calibration procedure. The apparent neutron parameters are defined as those sensed by a neutron tool situated inside the borehole and in real environmental conditions. When they are known, the GNP parameter can be computed analytically for the whole range of porosity at any kind of borehole diameter, formation lithology (including variable rock matrix absorption cross-section and density), borehole and formation salinity, tool stand-off and drilling fluid physical parameters. By this approach all porosity corrections with respect to the standard (e.g. limestone) calibration curve can be generated. (author)

  7. Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM

    Directory of Open Access Journals (Sweden)

    Braga Ataualpa A. C.

    2006-01-01

    Full Text Available The ONIOM method was used to calculate the proton affinities (PA of n-alkylamines (CnH2n+1NH2, n = 3 to 6, 8, 10, 12, 14, 16 and 18. The calculations were carried out at several levels (HF, MP2, B3LYP, QCISD(T, ... using Pople basis sets and at the QCISD(T level using basis sets developed by the generator coordinate method (GCM and adapted to effective core potentials. PAs were also obtained through the GCM and high level methods, like ONIOM[QCISD(T/6-31+G(2df,p:MP2/6-31G+G(d,p//ONIOM[MP2/6-31+G(d,p:HF/6-31G]. The average error using the GCM, with respect to experimental data, was 3.4 kJ mol-1.

  8. Experimental and semi-empirical and DFT calculational studies on (e)-2-(1-(2-(4-methylphenylsulfonamido) ethyliminio) ethyl) phenolate

    International Nuclear Information System (INIS)

    Alpaslan, G.; Agar, E.; Ersahin, F.; Isik, S.; Erdoenmez, A.

    2010-01-01

    The molecular and crystal structure of the title compound, C 1 7H 2 0N 2 O 3 S, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic, space group P2 1 /n with unit cell dimensions a=11.4472(6), b=11.1176(4), c=13.4873(7)A 0 , M r =332.41, V=1639.36(13)A 03 , Z=4, R 1 =0.034 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O - type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O - bond, form an S(6)R 2 4 (4)S(6) motif. Calculational studies were performed by using AM1, PM3 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from AM1, PM3 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1-C9-C10-N2), which is varied from -180 degrees to +180 degrees in every 10 via PM3 semi-empirical method.

  9. Development of semi-empirical equations for In-water dose distribution using Co-60 beams

    International Nuclear Information System (INIS)

    Abdalla, Siddig Abdalla Talha

    2001-08-01

    Knowledge of absorbed dose distribution is essential for the management of cancer using Co-60 teletherapy. Since direct measurement of dose in patient is impossible, indirect assessments are always carried. In this study direct assessments in phantoms were taken for dose distribution data. Mainly we concentrated on central axis dose and isodose curves data, which are essential for treatment planning. We started by development of a semi-empirical method which uses a more restricted number of measurements and uses graphical relation to develop the dose distribution. This method was based on the decrement lines method which was introduced by Orchard (1964) to develop isodose curve. In the beginning the already developed percent depth dose, Pdd, equation was modified and used to plot the Pdd lines for randomly selected field sizes. After that the dose profiles at depths 5, 10, 15 and 20 cm for randomly selected field sizes were plotted from the direct measurement. Then with the help of the PDD's equation, an equation for the slope of decrement lines is developed. From this slope equation a relation that gives the off axial distance was found. Making use of these relations, the iso lines 80%, 50% and 20% were plotted for the field sizes: 6*6 cm 2 , 10*10 cm 2 and 18*18 cm 2 . Finally these plotted lines were compared to their correspondents from the manufacturer and those used in the hospital (Rick). (Author)

  10. 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

  11. An Improved Semi-Empirical Model for Radar Backscattering from Rough Sea Surfaces at X-Band

    Directory of Open Access Journals (Sweden)

    Taekyeong Jin

    2018-04-01

    Full Text Available We propose an improved semi-empirical scattering model for X-band radar backscattering from rough sea surfaces. This new model has a wider validity range of wind speeds than does the existing semi-empirical sea spectrum (SESS model. First, we retrieved the small-roughness parameters from the sea surfaces, which were numerically generated using the Pierson-Moskowitz spectrum and measurement datasets for various wind speeds. Then, we computed the backscattering coefficients of the small-roughness surfaces for various wind speeds using the integral equation method model. Finally, the large-roughness characteristics were taken into account by integrating the small-roughness backscattering coefficients multiplying them with the surface slope probability density function for all possible surface slopes. The new model includes a wind speed range below 3.46 m/s, which was not covered by the existing SESS model. The accuracy of the new model was verified with two measurement datasets for various wind speeds from 0.5 m/s to 14 m/s.

  12. Semi-empirical calculations on the structure of the uronium ion

    NARCIS (Netherlands)

    Harkema, Sybolt

    1972-01-01

    Semi-empirical calculations (CNDO/2) on the structure of the uronium ion are presented. Assuming a planar ion with fixed bond lengths, the bond angles involving the heavy atoms can be calculated with fair accuracy. Changes in bond length and angles, which occur upon protonation of the urea molecule,

  13. 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 ...

  14. Verification of supersonic and hypersonic semi-empirical predictions using CFD

    International Nuclear Information System (INIS)

    McIlwain, S.; Khalid, M.

    2004-01-01

    CFD was used to verify the accuracy of the axial force, normal force, and pitching moment predictions of two semi-empirical codes. This analysis considered the flow around the forebody of four different aerodynamic shapes. These included geometries with equal-volume straight or tapered bodies, with either standard or double-angle nose cones. The flow was tested at freestream Mach numbers of M = 1.5, 4.0, and 7.0. The CFD results gave the expected flow pressure contours for each geometry. The geometries with straight bodies produced larger axial forces, smaller normal forces, and larger pitching moments compared to the geometries with tapered bodies. The double-angle nose cones introduced a shock into the flow, but affected the straight-body geometries more than the tapered-body geometries. Both semi-empirical codes predicted axial forces that were consistent with the CFD data. The agreement between the normal forces and pitching moments was not as good, particularly for the straight-body geometries. But even though the semi-empirical results were not exactly the same as the CFD data, the semi-empirical codes provided rough estimates of the aerodynamic parameters in a fraction of the time required to perform a CFD analysis. (author)

  15. Semi-empirical formula for large pore-size estimation from o-Ps annihilation lifetime

    International Nuclear Information System (INIS)

    Nguyen Duc Thanh; Tran Quoc Dung; Luu Anh Tuyen; Khuong Thanh Tuan

    2007-01-01

    The o-Ps annihilation rate in large pore was investigated by the semi-classical approach. The semi-empirical formula that simply correlates between the pore size and the o-Ps lifetime was proposed. The calculated results agree well with experiment in the range from some angstroms to several ten nanometers size of pore. (author)

  16. ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins.

    Science.gov (United States)

    de Wergifosse, Marc; Botek, Edith; De Meulenaere, Evelien; Clays, Koen; Champagne, Benoît

    2018-05-17

    The first hyperpolarizability (β) of six fluorescent proteins (FPs), namely, enhanced green fluorescent protein, enhanced yellow fluorescent protein, SHardonnay, ZsYellow, DsRed, and mCherry, has been calculated to unravel the structure-property relationships on their second-order nonlinear optical properties, owing to their potential for multidimensional biomedical imaging. The ONIOM scheme has been employed and several of its refinements have been addressed to incorporate efficiently the effects of the microenvironment on the nonlinear optical responses of the FP chromophore that is embedded in a protective β-barrel protein cage. In the ONIOM scheme, the system is decomposed into several layers (here two) treated at different levels of approximation (method1/method2), from the most elaborated method (method1) for its core (called the high layer) to the most approximate one (method2) for the outer surrounding (called the low layer). We observe that a small high layer can already account for the variations of β as a function of the nature of the FP, provided the low layer is treated at an ab initio level to describe properly the effects of key H-bonds. Then, for semiquantitative reproduction of the experimental values obtained from hyper-Rayleigh scattering experiments, it is necessary to incorporate electron correlation as described at the second-order Møller-Plesset perturbation theory (MP2) level as well as implicit solvent effects accounted for using the polarizable continuum model (PCM). This led us to define the MP2/6-31+G(d):HF/6-31+G(d)/IEFPCM scheme as an efficient ONIOM approach and the MP2/6-31+G(d):HF/6-31G(d)/IEFPCM as a better compromise between accuracy and computational needs. Using these methods, we demonstrate that many parameters play a role on the β response of FPs, including the length of the π-conjugated segment, the variation of the bond length alternation, and the presence of π-stacking interactions. Then, noticing the small diversity

  17. Semi-empirical atom-atom interaction models and X-ray crystallography

    International Nuclear Information System (INIS)

    Braam, A.W.M.

    1981-01-01

    Several aspects of semi-empirical energy calculations in crystallography are considered. Solid modifications of ethane have been studied using energy calculations and a fast summation technique has been evaluated. The structure of tetramethylpyrazine has been determined at room temperature and at 100K and accurate structure factors have been derived from measured Bragg intensities. Finally electrostatic properties have been deduced from X-ray structure factors. (C.F.)

  18. Semi-empirical evaluation studies on PCMI for the Fugen fuel rod

    International Nuclear Information System (INIS)

    Domoto, Kazushige; Kaneko, Mitsunobu; Takeuchi, Kiyoshi.

    1980-03-01

    Fugen, 165 MWe prototype of a heavy water moderated boiling water cooled reactor, has been well operated since March 1979. In order to establish PCIOMR for Fugen fuels semi-empirical evaluation code to analyze PCMI during power transient of the fuel rod has been developed. In this paper, followings are described 1) general scope of the development work 2) description of the modelling 3) some results of analysis on out pile and in pile tests. (author)

  19. Applicability of special quasi-random structure models in thermodynamic calculations using semi-empirical Debye–Grüneisen theory

    International Nuclear Information System (INIS)

    Kim, Jiwoong

    2015-01-01

    In theoretical calculations, expressing the random distribution of atoms in a certain crystal structure is still challenging. The special quasi-random structure (SQS) model is effective for depicting such random distributions. The SQS model has not been applied to semi-empirical thermodynamic calculations; however, Debye–Grüneisen theory (DGT), a semi-empirical method, was used here for that purpose. The model reliability was obtained by comparing supercell models of various sizes. The results for chemical bonds, pair correlation, and elastic properties demonstrated the reliability of the SQS models. Thermodynamic calculations using density functional perturbation theory (DFPT) and DGT assessed the applicability of the SQS models. DGT and DFPT led to similar variations of the mixing and formation energies. This study provides guidelines for theoretical assessments to obtain the reliable SQS models and to calculate the thermodynamic properties of numerous materials with a random atomic distribution. - Highlights: • Various material properties are used to examine reliability of special quasi-random structures. • SQS models are applied to thermodynamic calculations by semi-empirical methods. • Basic calculation guidelines for materials with random atomic distribution are given.

  20. A comparative study of semi-empirical interionic potentials for alkali halides - II

    International Nuclear Information System (INIS)

    Khwaja, F.A.; Naqvi, S.H.

    1985-08-01

    A comprehensive study of some semi-empirical interionic potentials is carried out through the calculation of the cohesive energy, relative stability and pressure induced solid-solid phase transformations in alkali halides. The theoretical values of these properties of the alkali halides are obtained using a new set of van der Waals coefficients and zero-point energy in the expression for interionic potential. From the comparison of the present calculations with some previous sophisticated ab-initio quantum-mechanical calculations and other semi-empirical approaches, it is concluded that the present calculations in the simplest central pairwise interaction description with the new values of the van der Waals coefficients and zero-point energy are in better agreement with the experimental data than the previous calculations. It is also concluded that in some cases the better choice of the interionic potential alone in the simplest semi-empirical picture of interaction gives an agreement of the theoretical predictions with the experimental data much superior to the ab-initio quantum mechanical approaches. (author)

  1. ONIOM Studies of Esterification at Oxidized Carbon Nanotube Tips

    Energy Technology Data Exchange (ETDEWEB)

    Contreras-Torres, F F; Basiuk, V A [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Circuito Exterior C.U., A. Postal 70-543, 04510 Mexico D. F. (Mexico)

    2007-03-15

    Esterification of oxidized carbon nanotubes (CNTs) can open a new route for the separation of zigzag and armchair nanotubes. We studied theoretically (by using hybrid DFT within the ONIOM embedding protocol) the reactions of monocarboxy-substituted oxidized tips of zigzag and armchair single-walled CNTs (SWCNTs) with methanol. According to the calculated values of activation energy, Gibbs free-activation barriers, and enthalpies of formation for the SWCNT-(COOH)H5 models, the zigzag nanotube isomer is more reactive as compared to its armchair counterpart. For other models we obtained variable results.

  2. A one-dimensional semi-empirical model considering transition boiling effect for dispersed flow film boiling

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yu-Jou [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Pan, Chin, E-mail: cpan@ess.nthu.edu.tw [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Department of Engineering and System Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Low Carbon Energy Research Center, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China)

    2017-05-15

    Highlights: • Seven heat transfer mechanisms are studied numerically by the model. • A semi-empirical method is proposed to account for the transition boiling effect. • The parametric effects on the heat transfer mechanisms are investigated. • The thermal non-equilibrium phenomenon between vapor and droplets is investigated. - Abstract: The objective of this paper is to develop a one-dimensional semi-empirical model for the dispersed flow film boiling considering transition boiling effects. The proposed model consists of conservation equations, i.e., vapor mass, vapor energy, droplet mass and droplet momentum conservation, and a set of closure relations to address the interactions among wall, vapor and droplets. The results show that the transition boiling effect is of vital importance in the dispersed flow film boiling regime, since the flowing situation in the downstream would be influenced by the conditions in the upstream. In addition, the present paper, through evaluating the vapor temperature and the amount of heat transferred to droplets, investigates the thermal non-equilibrium phenomenon under different flowing conditions. Comparison of the wall temperature predictions with the 1394 experimental data in the literature, the present model ranging from system pressure of 30–140 bar, heat flux of 204–1837 kW/m{sup 2} and mass flux of 380–5180 kg/m{sup 2} s, shows very good agreement with RMS of 8.80% and standard deviation of 8.81%. Moreover, the model well depicts the thermal non-equilibrium phenomenon for the dispersed flow film boiling.

  3. Soil Moisture Estimate under Forest using a Semi-empirical Model at P-Band

    Science.gov (United States)

    Truong-Loi, M.; Saatchi, S.; Jaruwatanadilok, S.

    2013-12-01

    In this paper we show the potential of a semi-empirical algorithm to retrieve soil moisture under forests using P-band polarimetric SAR data. In past decades, several remote sensing techniques have been developed to estimate the surface soil moisture. In most studies associated with radar sensing of soil moisture, the proposed algorithms are focused on bare or sparsely vegetated surfaces where the effect of vegetation can be ignored. At long wavelengths such as L-band, empirical or physical models such as the Small Perturbation Model (SPM) provide reasonable estimates of surface soil moisture at depths of 0-5cm. However for densely covered vegetated surfaces such as forests, the problem becomes more challenging because the vegetation canopy is a complex scattering environment. For this reason there have been only few studies focusing on retrieving soil moisture under vegetation canopy in the literature. Moghaddam et al. developed an algorithm to estimate soil moisture under a boreal forest using L- and P-band SAR data. For their studied area, double-bounce between trunks and ground appear to be the most important scattering mechanism. Thereby, they implemented parametric models of radar backscatter for double-bounce using simulations of a numerical forest scattering model. Hajnsek et al. showed the potential of estimating the soil moisture under agricultural vegetation using L-band polarimetric SAR data and using polarimetric-decomposition techniques to remove the vegetation layer. Here we use an approach based on physical formulation of dominant scattering mechanisms and three parameters that integrates the vegetation and soil effects at long wavelengths. The algorithm is a simplification of a 3-D coherent model of forest canopy based on the Distorted Born Approximation (DBA). The simplified model has three equations and three unknowns, preserving the three dominant scattering mechanisms of volume, double-bounce and surface for three polarized backscattering

  4. Semi-empirical model for prediction of unsteady forces on an airfoil with application to flutter

    Science.gov (United States)

    Mahajan, A. J.; Kaza, K. R. V.; Dowell, E. H.

    1993-01-01

    A semi-empirical model is described for predicting unsteady aerodynamic forces on arbitrary airfoils under mildly stalled and unstalled conditions. Aerodynamic forces are modeled using second order ordinary differential equations for lift and moment with airfoil motion as the input. This model is simultaneously integrated with structural dynamics equations to determine flutter characteristics for a two degrees-of-freedom system. Results for a number of cases are presented to demonstrate the suitability of this model to predict flutter. Comparison is made to the flutter characteristics determined by a Navier-Stokes solver and also the classical incompressible potential flow theory.

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

    DEFF Research Database (Denmark)

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

    2017-01-01

    to prebiotic systems evolution more intricate, but were surely essential for sustaining far-from-equilibrium chemical dynamics, given their functional relevance in all modern cells. Here we explore a protocellular scenario in which some of those additional constraints/mechanisms are addressed, demonstrating...... 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...

  6. Semi-empirical modelization of charge funneling in a NP diode

    International Nuclear Information System (INIS)

    Musseau, O.

    1991-01-01

    Heavy ion interaction with a semiconductor generates a high density of electrons and holes pairs along the trajectory and in a space charge zone the collected charge is considerably increased. The chronology of this charge funneling is described in a semi-empirical model. From initial conditions characterizing the incident ion and the studied structure, it is possible to evaluate directly the transient current, the collected charge and the length of funneling with a good agreement. The model can be extrapolated to more complex structures

  7. 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 [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.

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

    International Nuclear Information System (INIS)

    Broderick, Scott R.; Aourag, Hafid; Rajan, Krishna

    2011-01-01

    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: → We developed an informatics-based methodology to minimize the necessary information. → We applied this methodology to descriptors from semi-empirical calculations. → We developed a validation approach for maintaining information from screening. → We classified intermetallics and identified patterns of composition and structure.

  9. Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

    Science.gov (United States)

    Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

    2011-01-01

    A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the I(SET) in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P.

  10. An Insight into the Environmental Effects of the Pocket of the Active Site of the Enzyme. Ab initio ONIOM-Molecular Dynamics (MD) Study on Cytosine Deaminase

    International Nuclear Information System (INIS)

    Matsubara, Toshiaki; Dupuis, Michel; Aida, Misako

    2008-01-01

    We applied the ONIOM-molecular dynamics (MD) method to cytosine deaminase to examine the environmental effects of the amino acid residues in the pocket of the active site on the substrate taking account of their thermal motion. The ab initio ONIOM-MD simulations show that the substrate uracil is strongly perturbed by the amino acid residue Ile33, which sandwiches the uracil with His62, through the steric contact due to the thermal motion. As a result, the magnitude of the thermal oscillation of the potential energy and structure of the substrate uracil significantly increases. TM and MA were partly supported by grants from the Ministry of Education, Culture, Sports, Science and Technology of Japan.MD was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, and by the Office of Biological and Environmental Research of the U.S. Department of Energy DOE. Battelle operates Pacific Northwest National Laboratory for DOE

  11. A semi-empirical formula for total cross sections of electron scattering from diatomic molecules

    International Nuclear Information System (INIS)

    Liu Yufang; Sun Jinfeng; Henan Normal Univ., Xinxiang

    1996-01-01

    A fitting formula based on the Born approximation is used to fit the total cross sections for electron scattering by diatomic molecules (CO, N 2 , NO, O 2 and HCl) in the intermediate- and high-energy range. By analyzing the fitted parameters and the total cross sections, we found that the internuclear distance of the constituent atoms plays an important role in the e-diatomic molecule collision process. Thus a new semi-empirical formula has been obtained. There is no free parameter in the formula, and the dependence of the total cross sections on the internuclear distance has been reflected clearly. The total cross sections for electron scattering by CO, N 2 , NO, O 2 and HCl have been calculated over an incident energy range of 10-4000 eV. The results agree well with other available experimental and calculation data. (orig.)

  12. Semi-empirical Calculation of Detection Efficiency for Voluminous Source Based on Effective Solid Angle Concept

    Energy Technology Data Exchange (ETDEWEB)

    Kang, M. Y.; Kim, J. H.; Choi, H. D.; Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-10-15

    To calculate the full energy (FE) absorption peak efficiency for arbitrary volume sample, we developed and verified the Effective Solid Angle (ESA) Code. The procedure for semi-empirical determination of the FE efficiency for the arbitrary volume sources and the calculation principles and processes about ESA code is referred to, and the code was validated with a HPGe detector (relative efficiency 32%, n-type) in previous studies. In this study, we use different type and efficiency of HPGe detectors, in order to verify the performance of the ESA code for the various detectors. We calculated the efficiency curve of voluminous source and compared with experimental data. We will carry out additional validation by measurement of various medium, volume and shape of CRM volume sources with detector of different efficiency and type. And we will reflect the effect of the dead layer of p-type HPGe detector and coincidence summing correction technique in near future.

  13. Modelling of proton exchange membrane fuel cell performance based on semi-empirical equations

    Energy Technology Data Exchange (ETDEWEB)

    Al-Baghdadi, Maher A.R. Sadiq [Babylon Univ., Dept. of Mechanical Engineering, Babylon (Iraq)

    2005-08-01

    Using semi-empirical equations for modeling a proton exchange membrane fuel cell is proposed for providing a tool for the design and analysis of fuel cell total systems. The focus of this study is to derive an empirical model including process variations to estimate the performance of fuel cell without extensive calculations. The model take into account not only the current density but also the process variations, such as the gas pressure, temperature, humidity, and utilization to cover operating processes, which are important factors in determining the real performance of fuel cell. The modelling results are compared well with known experimental results. The comparison shows good agreements between the modeling results and the experimental data. The model can be used to investigate the influence of process variables for design optimization of fuel cells, stacks, and complete fuel cell power system. (Author)

  14. Semi-empirical fragmentation model of meteoroid motion and radiation during atmospheric penetration

    Science.gov (United States)

    Revelle, D. O.; Ceplecha, Z.

    2002-11-01

    A semi-empirical fragmentation model (FM) of meteoroid motion, ablation, and radiation including two types of fragmentation is outlined. The FM was applied to observational data (height as function of time and the light curve) of Lost City, Innisfree and Benešov bolides. For the Lost City bolide we were able to fit the FM to the observed height as function of time with ±13 m and to the observed light curve with ±0.17 magnitude. Corresponding numbers for Innisfree are ±25 m and ±0.14 magnitude, and for Benešov ±46 m and ±0.19 magnitude. We also define apparent and intrinsic values of σ, K, and τ. Using older results and our fit of FM to the Lost City bolide we derived corrections to intrinsic luminous efficiencies expressed as functions of velocity, mass, and normalized air density.

  15. Semi-empirical master curve concept describing the rate capability of lithium insertion electrodes

    Science.gov (United States)

    Heubner, C.; Seeba, J.; Liebmann, T.; Nickol, A.; Börner, S.; Fritsch, M.; Nikolowski, K.; Wolter, M.; Schneider, M.; Michaelis, A.

    2018-03-01

    A simple semi-empirical master curve concept, describing the rate capability of porous insertion electrodes for lithium-ion batteries, is proposed. The model is based on the evaluation of the time constants of lithium diffusion in the liquid electrolyte and the solid active material. This theoretical approach is successfully verified by comprehensive experimental investigations of the rate capability of a large number of porous insertion electrodes with various active materials and design parameters. It turns out, that the rate capability of all investigated electrodes follows a simple master curve governed by the time constant of the rate limiting process. We demonstrate that the master curve concept can be used to determine optimum design criteria meeting specific requirements in terms of maximum gravimetric capacity for a desired rate capability. The model further reveals practical limits of the electrode design, attesting the empirically well-known and inevitable tradeoff between energy and power density.

  16. A semi empirical formula for the angular differential number albedo of low-energy photons

    Directory of Open Access Journals (Sweden)

    Marković Srpko

    2005-01-01

    Full Text Available Low-energy photon reflection from water, aluminum, and iron is simulated by the MCNP code and results are com pared with similar Monte Carlo calculations. For the energy range from 60 to 150 keV and for the normal incidence of initial photons, a universal shape of the normalized angular differential number albedo is observed and after that fitted by the curve fit ting procedure in form of a second order polynomial over the polar angle. Finally, a one-parameter formula for the angular differential number albedo is developed and verified for water through the comparison of results with the semi empirical formulae and Monte Carlo calculations of other authors.

  17. Electron momentum density and Compton profile by a semi-empirical approach

    Science.gov (United States)

    Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

    2015-08-01

    Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

  18. A semi-empirical molecular orbital model of silica, application to radiation compaction

    International Nuclear Information System (INIS)

    Tasker, P.W.

    1978-11-01

    Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO 4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)

  19. 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.

  20. 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.

  1. Full energy peak efficiency of NaI(Tl) gamma detectors and its analytical and semi-empirical representations

    International Nuclear Information System (INIS)

    Sudarshan, M.; Joseph, J.; Singh, R.

    1992-01-01

    The validity of various analytical functions and semi-empirical formulae proposed for representing the full energy peak efficiency (FEPE) curves of Ge(Li) and HPGe detectors has been tested for the FEPE of 7.6 cm x 7.6 cm and 5 cm x 5 cm Nal(Tl) detectors in the gamma energy range from 59.5 to 1408.03 keV. The functions proposed by East, and McNelles and Campbell provide by far the best representations of the present data. The semi-empirical formula of Mowatt describes the present data very well. The present investigation shows that some of the analytical functions and semi-empirical formulae, which represent the FEPE of the Ge(Li) and HPGe detectors very well, can be quite fruitfully used for Nal(Tl) detectors. (Author)

  2. Semi-empirical model for the generation of dose distributions produced by a scanning electron beam

    International Nuclear Information System (INIS)

    Nath, R.; Gignac, C.E.; Agostinelli, A.G.; Rothberg, S.; Schulz, R.J.

    1980-01-01

    There are linear accelerators (Sagittaire and Saturne accelerators produced by Compagnie Generale de Radiologie (CGR/MeV) Corporation) which produce broad, flat electron fields by magnetically scanning the relatively narrow electron beam as it emerges from the accelerator vacuum system. A semi-empirical model, which mimics the scanning action of this type of accelerator, was developed for the generation of dose distributions in homogeneous media. The model employs the dose distributions of the scanning electron beams. These were measured with photographic film in a polystyrene phantom by turning off the magnetic scanning system. The mean deviation calculated from measured dose distributions is about 0.2%; a few points have deviations as large as 2 to 4% inside of the 50% isodose curve, but less than 8% outside of the 50% isodose curve. The model has been used to generate the electron beam library required by a modified version of a commercially-available computerized treatment-planning system. (The RAD-8 treatment planning system was purchased from the Digital Equipment Corporation. It is currently available from Electronic Music Industries

  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. a Semi-Empirical Topographic Correction Model for Multi-Source Satellite Images

    Science.gov (United States)

    Xiao, Sa; Tian, Xinpeng; Liu, Qiang; Wen, Jianguang; Ma, Yushuang; Song, Zhenwei

    2018-04-01

    Topographic correction of surface reflectance in rugged terrain areas is the prerequisite for the quantitative application of remote sensing in mountainous areas. Physics-based radiative transfer model can be applied to correct the topographic effect and accurately retrieve the reflectance of the slope surface from high quality satellite image such as Landsat8 OLI. However, as more and more images data available from various of sensors, some times we can not get the accurate sensor calibration parameters and atmosphere conditions which are needed in the physics-based topographic correction model. This paper proposed a semi-empirical atmosphere and topographic corrction model for muti-source satellite images without accurate calibration parameters.Based on this model we can get the topographic corrected surface reflectance from DN data, and we tested and verified this model with image data from Chinese satellite HJ and GF. The result shows that the correlation factor was reduced almost 85 % for near infrared bands and the classification overall accuracy of classification increased 14 % after correction for HJ. The reflectance difference of slope face the sun and face away the sun have reduced after correction.

  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. 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.

  7. Semi empirical model for astrophysical nuclear fusion reactions of 1≤Z≤15

    International Nuclear Information System (INIS)

    Manjunatha, H.C.; Seenappa, L.; Sridhar, K.N.

    2017-01-01

    The fusion reaction is one of the most important reactions in the stellar evolution. Due to the complicated reaction mechanism of fusion, there is great uncertainty in the reaction rate which limits our understanding of various stellar objects. Low z elements are formed through many fusion reactions such as "4He+"1"2C→"1"6O, "1"2C+"1"2C→"2"0Ne+"4He, "1"2C+"1"2C→"2"3Na, "1"2C+"1"2C→"2"3Mg, "1"6O+"1"6O→"2"8Si+"4He, "1"2C+"1H→"1"3N and "1"3C+"4He→"1"6O. A detail study is required on Coulomb and nuclear interaction in formation of low Z elements in stars through fusion reactions. For astrophysics, the important energy range extends from 1 MeV to 3 MeV in the center of mass frame, which is only partially covered by experiments. In the present work, we have studied the basic fusion parameters such as barrier heights (V_B), positions (R_B), curvature of the inverted parabola (ħω_1) for fusion barrier, cross section and compound nucleus formation probability (P_C_N) and fusion process in the low Z element (1≤Z≤15) formation process. For each isotope, we have studied all possible projectile-target combinations. We have also studied the astrophysical S(E) factor for these reactions. Based on this study, we have formulated the semi empirical relations for barrier heights (V_B), positions (R_B), curvature of the inverted parabola and hence for the fusion cross section and astrophysical S(E) factor. The values produced by the present model compared with the experiments and data available in the literature. (author)

  8. Semi-empirical simulation of thermoluminescent response under different filter geometries

    International Nuclear Information System (INIS)

    Shammas, Gabriel Issa Jabra

    2006-01-01

    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 4 :Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF 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 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)

  9. A Semi-empirical Model of the Stratosphere in the Climate System

    Science.gov (United States)

    Sodergren, A. H.; Bodeker, G. E.; Kremser, S.; Meinshausen, M.; McDonald, A.

    2014-12-01

    Chemistry climate models (CCMs) currently used to project changes in Antarctic ozone are extremely computationally demanding. CCM projections are uncertain due to lack of knowledge of future emissions of greenhouse gases (GHGs) and ozone depleting substances (ODSs), as well as parameterizations within the CCMs that have weakly constrained tuning parameters. While projections should be based on an ensemble of simulations, this is not currently possible due to the complexity of the CCMs. An inexpensive but realistic approach to simulate changes in stratospheric ozone, and its coupling to the climate system, is needed as a complement to CCMs. A simple climate model (SCM) can be used as a fast emulator of complex atmospheric-ocean climate models. If such an SCM includes a representation of stratospheric ozone, the evolution of the global ozone layer can be simulated for a wide range of GHG and ODS emissions scenarios. MAGICC is an SCM used in previous IPCC reports. In the current version of the MAGICC SCM, stratospheric ozone changes depend only on equivalent effective stratospheric chlorine (EESC). In this work, MAGICC is extended to include an interactive stratospheric ozone layer using a semi-empirical model of ozone responses to CO2and EESC, with changes in ozone affecting the radiative forcing in the SCM. To demonstrate the ability of our new, extended SCM to generate projections of global changes in ozone, tuning parameters from 19 coupled atmosphere-ocean general circulation models (AOGCMs) and 10 carbon cycle models (to create an ensemble of 190 simulations) have been used to generate probability density functions of the dates of return of stratospheric column ozone to 1960 and 1980 levels for different latitudes.

  10. Comparison of physical and semi-empirical hydraulic models for flood inundation mapping

    Science.gov (United States)

    Tavakoly, A. A.; Afshari, S.; Omranian, E.; Feng, D.; Rajib, A.; Snow, A.; Cohen, S.; Merwade, V.; Fekete, B. M.; Sharif, H. O.; Beighley, E.

    2016-12-01

    Various hydraulic/GIS-based tools can be used for illustrating spatial extent of flooding for first-responders, policy makers and the general public. The objective of this study is to compare four flood inundation modeling tools: HEC-RAS-2D, Gridded Surface Subsurface Hydrologic Analysis (GSSHA), AutoRoute and Height Above the Nearest Drainage (HAND). There is a trade-off among accuracy, workability and computational demand in detailed, physics-based flood inundation models (e.g. HEC-RAS-2D and GSSHA) in contrast with semi-empirical, topography-based, computationally less expensive approaches (e.g. AutoRoute and HAND). The motivation for this study is to evaluate this trade-off and offer guidance to potential large-scale application in an operational prediction system. The models were assessed and contrasted via comparability analysis (e.g. overlapping statistics) by using three case studies in the states of Alabama, Texas, and West Virginia. The sensitivity and accuracy of physical and semi-eimpirical models in producing inundation extent were evaluated for the following attributes: geophysical characteristics (e.g. high topographic variability vs. flat natural terrain, urbanized vs. rural zones, effect of surface roughness paratermer value), influence of hydraulic structures such as dams and levees compared to unobstructed flow condition, accuracy in large vs. small study domain, effect of spatial resolution in topographic data (e.g. 10m National Elevation Dataset vs. 0.3m LiDAR). Preliminary results suggest that semi-empericial models tend to underestimate in a flat, urbanized area with controlled/managed river channel around 40% of the inundation extent compared to the physical models, regardless of topographic resolution. However, in places where there are topographic undulations, semi-empericial models attain relatively higher level of accuracy than they do in flat non-urbanized terrain.

  11. Assessment of radiological parameters and patient dose audit using semi-empirical model

    International Nuclear Information System (INIS)

    Olowookere, C.J.; Onabiyi, B.; Ajumobi, S. A.; Obed, R.I.; Babalola, I. A.; Bamidele, L.

    2011-01-01

    Risk is associated with all human activities, medical imaging is no exception. The risk in medical imaging is quantified using effective dose. However, measurement of effective dose is rather difficult and time consuming, therefore, energy imparted and entrance surface dose are obtained and converted into effective dose using the appropriate conversion factors. In this study, data on exposure parameters and patient characteristics were obtained during the routine diagnostic examinations for four common types of X-ray procedures. A semi-empirical model involving computer software Xcomp5 was used to determine energy imparted per unit exposure-area product, entrance skin exposure(ESE) and incident air kerma which are radiation dose indices. The value of energy imparted per unit exposure-area product ranges between 0.60 and 1.21x 10 -3 JR -1 cm -2 and entrance skin exposure range from 5.07±1.25 to 36.62±27.79 mR, while the incident air kerma range between 43.93μGy and 265.5μGy. The filtrations of two of the three machines investigated were lower than the standard requirement of CEC for the machines used in conventional radiography. The values of and ESE obtained in the study were relatively lower compared to the published data, indicating that patients irradiated during the routine examinations in this study are at lower health risk. The energy imparted per unit exposure- area product could be used to determine the energy delivered to the patient during diagnostic examinations, and it is an approximate indicator of patient risk.

  12. ONIOM DFT/PM3 calculations on the interaction between dapivirine and HIV-1 reverse transcriptase, a theoretical study.

    Science.gov (United States)

    Liang, Y H; Chen, F E

    2007-08-01

    Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play a vital role in stabilizing the NNIBP/dapivirine complex. Additionally, the predicted binding energy of the BBF optimized structure for this complex system is -18.20 kcal/mol.

  13. A semi-empirical formula on the pre-neutron-emission fragment mass distribution in nuclear fission

    International Nuclear Information System (INIS)

    Wang Fucheng; Hu Jimin

    1988-03-01

    A 5-Gauss semi-empirical formula on the pre-neutron-emission fragment mass distribution is given. The absolute standard deviation and maximum departure between calculated values and experimental data for (n,f) and (n,n'f) fission reactions from 232 Th to 245 Cm are approximately 0.4% and 0.8%, respectively. The error will get bigger if the formula is used at higher excitation energies

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

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 74; Issue 6. Newly developed semi-empirical formulas for (, ) at 17.9 MeV and (, ) at 22.3 MeV reaction cross-sections. Eyyup Tel Abdullah Aydin E Gamze Aydin Abdullah Kaplan Ömer Yavaş İskender A Reyhancan. Research Articles Volume 74 Issue 6 June ...

  15. A semi-empirical approach to analyze the activities of cylindrical radioactive samples using gamma energies from 185 to 1764 keV.

    Science.gov (United States)

    Huy, Ngo Quang; Binh, Do Quang

    2014-12-01

    This work suggests a method for determining the activities of cylindrical radioactive samples. The self-attenuation factor was applied for providing the self-absorption correction of gamma rays in the sample material. The experimental measurement of a (238)U reference sample and the calculation using the MCNP5 code allow obtaining the semi-empirical formulae of detecting efficiencies for the gamma energies ranged from 185 to 1764keV. These formulae were used to determine the activities of the (238)U, (226)Ra, (232)Th, (137)Cs and (40)K nuclides in the IAEA RGU-1, IAEA-434, IAEA RGTh-1, IAEA-152 and IAEA RGK-1 radioactive standards. The coincidence summing corrections for gamma rays in the (238)U and (232)Th series were applied. The activities obtained in this work were in good agreement with the reference values. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. A Semi-Empirical SNR Model for Soil Moisture Retrieval Using GNSS SNR Data

    Directory of Open Access Journals (Sweden)

    Mutian Han

    2018-02-01

    Full Text Available The Global Navigation Satellite System-Interferometry and Reflectometry (GNSS-IR technique on soil moisture remote sensing was studied. A semi-empirical Signal-to-Noise Ratio (SNR model was proposed as a curve-fitting model for SNR data routinely collected by a GNSS receiver. This model aims at reconstructing the direct and reflected signal from SNR data and at the same time extracting frequency and phase information that is affected by soil moisture as proposed by K. M. Larson et al. This is achieved empirically through approximating the direct and reflected signal by a second-order and fourth-order polynomial, respectively, based on the well-established SNR model. Compared with other models (K. M. Larson et al., T. Yang et al., this model can improve the Quality of Fit (QoF with little prior knowledge needed and can allow soil permittivity to be estimated from the reconstructed signals. In developing this model, we showed how noise affects the receiver SNR estimation and thus the model performance through simulations under the bare soil assumption. Results showed that the reconstructed signals with a grazing angle of 5°–15° were better for soil moisture retrieval. The QoF was improved by around 45%, which resulted in better estimation of the frequency and phase information. However, we found that the improvement on phase estimation could be neglected. Experimental data collected at Lamasquère, France, were also used to validate the proposed model. The results were compared with the simulation and previous works. It was found that the model could ensure good fitting quality even in the case of irregular SNR variation. Additionally, the soil moisture calculated from the reconstructed signals was about 15% closer in relation to the ground truth measurements. A deeper insight into the Larson model and the proposed model was given at this stage, which formed a possible explanation of this fact. Furthermore, frequency and phase information

  17. A semi-empirical model for mesospheric and stratospheric NOy produced by energetic particle precipitation

    Directory of Open Access Journals (Sweden)

    B. Funke

    2016-07-01

    Full Text Available The MIPAS Fourier transform spectrometer on board Envisat has measured global distributions of the six principal reactive nitrogen (NOy compounds (HNO3, NO2, NO, N2O5, ClONO2, and HNO4 during 2002–2012. These observations were used previously to detect regular polar winter descent of reactive nitrogen produced by energetic particle precipitation (EPP down to the lower stratosphere, often called the EPP indirect effect. It has further been shown that the observed fraction of NOy produced by EPP (EPP-NOy has a nearly linear relationship with the geomagnetic Ap index when taking into account the time lag introduced by transport. Here we exploit these results in a semi-empirical model for computation of EPP-modulated NOy densities and wintertime downward fluxes through stratospheric and mesospheric pressure levels. Since the Ap dependence of EPP-NOy is distorted during episodes of strong descent in Arctic winters associated with elevated stratopause events, a specific parameterization has been developed for these episodes. This model accurately reproduces the observations from MIPAS and is also consistent with estimates from other satellite instruments. Since stratospheric EPP-NOy depositions lead to changes in stratospheric ozone with possible implications for climate, the model presented here can be utilized in climate simulations without the need to incorporate many thermospheric and upper mesospheric processes. By employing historical geomagnetic indices, the model also allows for reconstruction of the EPP indirect effect since 1850. We found secular variations of solar cycle-averaged stratospheric EPP-NOy depositions on the order of 1 GM. In particular, we model a reduction of the EPP-NOy deposition rate during the last 3 decades, related to the coincident decline of geomagnetic activity that corresponds to 1.8 % of the NOy production rate by N2O oxidation. As the decline of the geomagnetic activity level is expected to continue in the

  18. Measurement of Am-242 fission yields at the Lohengrin spectrometer; improvement and Benchmarking of the semi-empirical code GEF

    International Nuclear Information System (INIS)

    Amouroux, Charlotte

    2014-01-01

    The study of fission yields has a major impact on the characterization and understanding of the fission process and is mandatory for reactor applications. While the yields are known for the major actinides (U-235, Pu-239) in the thermal neutron-induced fission, only few measurements were performed on Am-242. Moreover, the two main data libraries do not agree among each other on the light peak. Am-241 and Am-242 are nuclei of interest for the MOX-fuel reactors and for the reduction of nuclear waste radiotoxicity using transmutation reactions. Thus, a campaign of precise measurement of the fission mass yields from the reaction Am-241(2n,f) was performed at the Lohengrin mass spectrometer (ILL, France) for both the light and the heavy peak. Forty-one masses were measured. Moreover, the measurement of the isotopic fission yields on the heavy peak by gamma-ray spectrometry led to the extraction of 20 independent isotopic yields. Our measurement was also meant to determine whether there is a difference in fission yields between the Am-242 isomeric state and its ground state as it exists in fission cross sections. The experimental method used to answer this question is based on the measurement a set of fission mass yields as a function of the ratio of Am-242gs to Am-242m fission rate. Results show that the mass yields are independent of the fission rate ratio. A future experimental campaign is proposed to observe a possible influence on the isomeric yields. The theoretical models are nowadays unable to predict the fission yields with enough accuracy and therefore we have to rely on experimental data and phenomenological models. The accuracy of the predictions of the semi empirical GEF fission model predictions makes it a useful tool for evaluation. This thesis also presents the physical content and part of the development of this model. Validation of the kinetic energy distributions, isomeric yields and fission yields predictions was performed. The extension of the GEF

  19. Semi-empirical modelling of radiation exposure of humans to naturally occurring radioactive materials in a goldmine in Ghana

    International Nuclear Information System (INIS)

    Darko, E. O.; Tetteh, G.K.; Akaho, E.H.K.

    2005-01-01

    A semi-empirical analytical model has been developed and used to assess the radiation doses to workers in a gold mine in Ghana. The gamma dose rates from naturally occurring radioactive materials (uranium-thorium series, potassium-40 and radon concentrations) were related to the annual effective doses for surface and underground mining operations. The calculated effective doses were verified by comparison with field measurements and correlation ratios of 0.94 and 0.93 were obtained, respectively, between calculated and measured data of surface and underground mining. The results agreed with the approved international levels for normal radiation exposure in the mining environment. (au)

  20. Semi-empirical model for the calculation of flow friction factors in wire-wrapped rod bundles

    International Nuclear Information System (INIS)

    Carajilescov, P.; Fernandez y Fernandez, E.

    1981-08-01

    LMFBR fuel elements consist of wire-wrapped rod bundles, with triangular array, with the fluid flowing parallel to the rods. A semi-empirical model is developed in order to obtain the average bundle friction factor, as well as the friction factor for each subchannel. The model also calculates the flow distribution factors. The results are compared to experimental data for geometrical parameters in the range: P(div)D = 1.063 - 1.417, H(div)D = 4 - 50, and are considered satisfactory. (Author) [pt

  1. Developmant of a Reparametrized Semi-Empirical Force Field to Compute the Rovibrational Structure of Large PAHs

    Science.gov (United States)

    Fortenberry, Ryan

    energy surface. QFFs can regularly predict the fundamental vibrational frequencies to within 5 cm-1 of experimentally measured values. This level of accuracy represents a reduction in discrepancies by an order of magnitude compared with harmonic frequencies calculated with density functional theory (DFT). The major limitation of the QFF strategy is that the level of electronic-structure theory required to develop a predictive force field is prohibitively time consuming for molecular systems larger than 5 atoms. Recent advances in QFF techniques utilizing informed DFT approaches have pushed the size of the systems studied up to 24 heavy atoms, but relevant PAHs can have up to hundreds of atoms. We have developed alternative electronic-structure methods that maintain the accuracy of the coupled-cluster calculations extrapolated to the complete basis set limit with relativistic and core correlation corrections applied: the CcCR QFF. These alternative methods are based on simplifications of Hartree—Fock theory in which the computationally intensive two-electron integrals are approximated using empirical parameters. These methods reduce computational time to orders of magnitude less than the CcCR calculations. We have derived a set of optimized empirical parameters to minimize the difference molecular ions of astrochemical significance. We have shown that it is possible to derive a set of empirical parameters that will produce RMS energy differences of less than 2 cm- 1 for our test systems. We are proposing to adopt this reparameterization strategy and some of the lessons learned from the informed DFT studies to create a semi-empirical method whose tremendous speed will allow us to study the rovibrational structure of large PAHs with up to 100s of carbon atoms.

  2. 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. 

  3. 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.

  4. 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

  5. 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.

  6. 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.)

  7. A semi-empirical concept for the calculation of electron-impact ionization cross sections of neutral and ionized fullerenes

    International Nuclear Information System (INIS)

    Deutsch, H.; Scheier, P.; Maerk, T.D.; Becker, K.

    2002-01-01

    A semi-empirical approach to the calculation of cross section functions (absolute value and energy dependence) for the electron-impact ionization of several neutral and ionized fullerenes C 60 n+ (n =0-3) was developed, for which reliable experimental data have been reported. In particular, it is proposed a modification of the simplistic assumption that the ionization cross section of a cluster/fullerene is given as the product of the monomer ionization cross section and a factor m a , where 'm' is the number of monomers in the ensemble and 'a' is a constant. A comparison between these calculations and the available experimental data reveals good agreement for n = 0,103. In the case of ionization of C 60 2+ (n = 2) the calculation lies significantly below the measured cross section which it was interpret as an indication that additional indirect ionization processes are present for this charge state. (nevyjel)

  8. Application of the step-wise regression procedure to the semi-empirical formulae of the nuclear binding energy

    International Nuclear Information System (INIS)

    Eissa, E.A.; Ayad, M.; Gashier, F.A.B.

    1984-01-01

    Most of the binding energy semi-empirical terms without the deformation corrections used by P.A. Seeger are arranged in a multiple linear regression form. The stepwise regression procedure with 95% confidence levels for acceptance and rejection of variables is applied for seeking a model for calculating binding energies of even-even (E-E) nuclei through a significance testing of each basic term. Partial F-values are taken as estimates for the significance of each term. The residual standard deviation and the overall F-value are used for selecting the best linear regression model. (E-E) nuclei are taken into sets lying between two successive proton and neutron magic numbers. The present work is in favour of the magic number 126 followed by 164 for the neutrons and indecisive in supporting the recently predicted proton magic number 114 rather than the previous one, 126. (author)

  9. Semi-empirical model for the threshold voltage of a double implanted MOSFET and its temperature dependence

    Energy Technology Data Exchange (ETDEWEB)

    Arora, N D

    1987-05-01

    A simple and accurate semi-empirical model for the threshold voltage of a small geometry double implanted enhancement type MOSFET, especially useful in a circuit simulation program like SPICE, has been developed. The effect of short channel length and narrow width on the threshold voltage has been taken into account through a geometrical approximation, which involves parameters whose values can be determined from the curve fitting experimental data. A model for the temperature dependence of the threshold voltage for the implanted devices has also been presented. The temperature coefficient of the threshold voltage was found to change with decreasing channel length and width. Experimental results from various device sizes, both short and narrow, show very good agreement with the model. The model has been implemented in SPICE as part of the complete dc model.

  10. A control-oriented real-time semi-empirical model for the prediction of NOx emissions in diesel engines

    International Nuclear Information System (INIS)

    D’Ambrosio, Stefano; Finesso, Roberto; Fu, Lezhong; Mittica, Antonio; Spessa, Ezio

    2014-01-01

    Highlights: • New semi-empirical correlation to predict NOx emissions in diesel engines. • Based on a real-time three-zone diagnostic combustion model. • The model is of fast application, and is therefore suitable for control-oriented applications. - Abstract: The present work describes the development of a fast control-oriented semi-empirical model that is capable of predicting NOx emissions in diesel engines under steady state and transient conditions. The model takes into account the maximum in-cylinder burned gas temperature of the main injection, the ambient gas-to-fuel ratio, the mass of injected fuel, the engine speed and the injection pressure. The evaluation of the temperature of the burned gas is based on a three-zone real-time diagnostic thermodynamic model that has recently been developed by the authors. Two correlations have also been developed in the present study, in order to evaluate the maximum burned gas temperature during the main combustion phase (derived from the three-zone diagnostic model) on the basis of significant engine parameters. The model has been tuned and applied to two diesel engines that feature different injection systems of the indirect acting piezoelectric, direct acting piezoelectric and solenoid type, respectively, over a wide range of steady-state operating conditions. The model has also been validated in transient operation conditions, over the urban and extra-urban phases of an NEDC. It has been shown that the proposed approach is capable of improving the predictive capability of NOx emissions, compared to previous approaches, and is characterized by a very low computational effort, as it is based on a single-equation correlation. It is therefore suitable for real-time applications, and could also be integrated in the engine control unit for closed-loop or feed-forward control tasks

  11. A simple semi-empirical technique for apportioning the impact of roadways on air quality in an urban neighbourhood

    Science.gov (United States)

    Elangasinghe, M. A.; Dirks, K. N.; Singhal, N.; Costello, S. B.; Longley, I.; Salmond, J. A.

    2014-02-01

    Air pollution from the transport sector has a marked effect on human health, so isolating the pollutant contribution from a roadway is important in understanding its impact on the local neighbourhood. This paper proposes a novel technique based on a semi-empirical air pollution model to quantify the impact from a roadway on the air quality of a local neighbourhood using ambient records of a single air pollution monitor. We demonstrate the proposed technique using a case study, in which we quantify the contribution from a major highway with respect to the local background concentration in Auckland, New Zealand. Comparing the diurnal variation of the model-separated background contribution with real measurements from a site upwind of the highway shows that the model estimates are reliable. Amongst all of the pollutants considered, the best estimations of the background were achieved for nitrogen oxides. Although the multi-pronged approach worked well for predominantly vehicle-related pollutants, it could not be used effectively to isolate emissions of PM10 due to the complex and less predictable influence of natural sources (such as marine aerosols). The proposed approach is useful in situations where ambient records from an upwind background station are not available (as required by other techniques) and is potentially transferable to situations such as intersections and arterial roads. Applying this technique to longer time series could help to understand the changes in pollutant concentrations from the road and background sources for different emission scenarios, for different years or seasons. Modelling results also show the potential of such a hybrid semi-empirical models to contribute to our understanding of the physical parameters determining air quality and to validate emissions inventory data.

  12. A semi-empirical analysis of strong-motion peaks in terms of seismic source, propagation path, and local site conditions

    Science.gov (United States)

    Kamiyama, M.; Orourke, M. J.; Flores-Berrones, R.

    1992-09-01

    A new type of semi-empirical expression for scaling strong-motion peaks in terms of seismic source, propagation path, and local site conditions is derived. Peak acceleration, peak velocity, and peak displacement are analyzed in a similar fashion because they are interrelated. However, emphasis is placed on the peak velocity which is a key ground motion parameter for lifeline earthquake engineering studies. With the help of seismic source theories, the semi-empirical model is derived using strong motions obtained in Japan. In the derivation, statistical considerations are used in the selection of the model itself and the model parameters. Earthquake magnitude M and hypocentral distance r are selected as independent variables and the dummy variables are introduced to identify the amplification factor due to individual local site conditions. The resulting semi-empirical expressions for the peak acceleration, velocity, and displacement are then compared with strong-motion data observed during three earthquakes in the U.S. and Mexico.

  13. Application of semi-empirical modeling and non-linear regression to unfolding fast neutron spectra from integral reaction rate data

    International Nuclear Information System (INIS)

    Harker, Y.D.

    1976-01-01

    A semi-empirical analytical expression representing a fast reactor neutron spectrum has been developed. This expression was used in a non-linear regression computer routine to obtain from measured multiple foil integral reaction data the neutron spectrum inside the Coupled Fast Reactivity Measurement Facility. In this application six parameters in the analytical expression for neutron spectrum were adjusted in the non-linear fitting process to maximize consistency between calculated and measured integral reaction rates for a set of 15 dosimetry detector foils. In two-thirds of the observations the calculated integral agreed with its respective measured value to within the experimental standard deviation, and in all but one case agreement within two standard deviations was obtained. Based on this quality of fit the estimated 70 to 75 percent confidence intervals for the derived spectrum are 10 to 20 percent for the energy range 100 eV to 1 MeV, 10 to 50 percent for 1 MeV to 10 MeV and 50 to 90 percent for 10 MeV to 18 MeV. The analytical model has demonstrated a flexibility to describe salient features of neutron spectra of the fast reactor type. The use of regression analysis with this model has produced a stable method to derive neutron spectra from a limited amount of integral data

  14. Semi-empirical model to determine pure β--emitters in closed waste packages using Bremsstrahlung radiation

    International Nuclear Information System (INIS)

    Takacs, S.; Hermanne, A.

    2001-01-01

    in the measured activity for a certain isotope. On the basis of experiences we gathered a semi-empirical model was set up to establish the eps*beta(E) detector efficiency function to measure pure beta activity in sealed waste packages through Bremsstrahlung radiation. The model is based on the following criteria: Only one type of β - -emitter isotope is allowed in one waste package; Uniform activity distribution is supposed inside the waste drum; Constant waste matrix composition is assumed for each waste drum; Each component of the matrix material is supposed to be evenly distributed over the whole volume of the waste drum

  15. 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

    . 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...

  16. 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)

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

    International Nuclear Information System (INIS)

    Pereyra A, P.; Lopez H, M. E.; Palacios F, D.; Sajo B, L.; Valdivia, P.

    2016-10-01

    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 min ), average critical angle (<Θ c >), and fraction of 218 Po atoms; the volume of the chamber (f 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)

  18. Semi-empirical models for the estimation of clear sky solar global and direct normal irradiances in the tropics

    International Nuclear Information System (INIS)

    Janjai, S.; Sricharoen, K.; Pattarapanitchai, S.

    2011-01-01

    Highlights: → New semi-empirical models for predicting clear sky irradiance were developed. → The proposed models compare favorably with other empirical models. → Performance of proposed models is comparable with that of widely used physical models. → The proposed models have advantage over the physical models in terms of simplicity. -- Abstract: This paper presents semi-empirical models for estimating global and direct normal solar irradiances under clear sky conditions in the tropics. The models are based on a one-year period of clear sky global and direct normal irradiances data collected at three solar radiation monitoring stations in Thailand: Chiang Mai (18.78 o N, 98.98 o E) located in the North of the country, Nakhon Pathom (13.82 o N, 100.04 o E) in the Centre and Songkhla (7.20 o N, 100.60 o E) in the South. The models describe global and direct normal irradiances as functions of the Angstrom turbidity coefficient, the Angstrom wavelength exponent, precipitable water and total column ozone. The data of Angstrom turbidity coefficient, wavelength exponent and precipitable water were obtained from AERONET sunphotometers, and column ozone was retrieved from the OMI/AURA satellite. Model validation was accomplished using data from these three stations for the data periods which were not included in the model formulation. The models were also validated against an independent data set collected at Ubon Ratchathani (15.25 o N, 104.87 o E) in the Northeast. The global and direct normal irradiances calculated from the models and those obtained from measurements are in good agreement, with the root mean square difference (RMSD) of 7.5% for both global and direct normal irradiances. The performance of the models was also compared with that of other models. The performance of the models compared favorably with that of empirical models. Additionally, the accuracy of irradiances predicted from the proposed model are comparable with that obtained from some

  19. Comparison of ITER performance predicted by semi-empirical and theory-based transport models

    International Nuclear Information System (INIS)

    Mukhovatov, V.; Shimomura, Y.; Polevoi, A.

    2003-01-01

    The values of Q=(fusion power)/(auxiliary heating power) predicted for ITER by three different methods, i.e., transport model based on empirical confinement scaling, dimensionless scaling technique, and theory-based transport models are compared. The energy confinement time given by the ITERH-98(y,2) scaling for an inductive scenario with plasma current of 15 MA and plasma density 15% below the Greenwald value is 3.6 s with one technical standard deviation of ±14%. These data are translated into a Q interval of [7-13] at the auxiliary heating power P aux = 40 MW and [7-28] at the minimum heating power satisfying a good confinement ELMy H-mode. Predictions of dimensionless scalings and theory-based transport models such as Weiland, MMM and IFS/PPPL overlap with the empirical scaling predictions within the margins of uncertainty. (author)

  20. 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

  1. A semi-empirical model for the formation and depletion of the high burnup structure in UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Pizzocri, D. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Cappia, F. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Technische Universität München, Boltzmannstraße 15, 85747, Garching bei München (Germany); Luzzi, L., E-mail: lelio.luzzi@polimi.it [Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Pastore, G. [Idaho National Laboratory, Fuel Modeling and Simulation Department, 2525 Fremont Avenue, 83415, Idaho Falls (United States); Rondinella, V.V.; Van Uffelen, P. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany)

    2017-04-15

    In the rim zone of UO{sub 2} nuclear fuel pellets, the combination of high burnup and low temperature drives a microstructural change, leading to the formation of the high burnup structure (HBS). In this work, we propose a semi-empirical model to describe the formation of the HBS, which embraces the polygonisation/recrystallization process and the depletion of intra-granular fission gas, describing them as inherently related. For this purpose, we performed grain-size measurements on samples at radial positions in which the restructuring was incomplete. Based on these new experimental data, we infer an exponential reduction of the average grain size with local effective burnup, paired with a simultaneous depletion of intra-granular fission gas driven by diffusion. The comparison with currently used models indicates the applicability of the herein developed model within integral fuel performance codes. - Highlights: •Development of a new model for the formation and depletion of the high burnup structure. •New average grain-size measurements to support model development. •Formation threshold of the high burnup structure based on the concept of effective burnup. •Coupled description of grain recrystallization/polygonisation and depletion of intra-granular fission gas. •Model suitable for application in fuel performance codes.

  2. A Simple Semi-Empirical Model for the Estimation of Photosynthetically Active Radiation from Satellite Data in the Tropics

    Directory of Open Access Journals (Sweden)

    S. Janjai

    2013-01-01

    Full Text Available This paper presents a simple semi-empirical model for estimating global photosynthetically active radiation (PAR under all sky conditions. The model expresses PAR as a function of cloud index, aerosol optical depth, total ozone column, solar zenith angle, and air mass. The formulation of the model was based on a four-year period (2008–2011 of PAR data obtained from the measurements at four solar monitoring stations in a tropical environment of Thailand. These are Chiang Mai (18.78°N, 98.98°E, Ubon Ratchathani (15.25°N, 104.87°E, Nakhon Pathom (13.82°N, 100.04°E, and Songkhla (7.20°N, 100.60°E. The cloud index was derived from MTSAT-1R satellite, whereas the aerosol optical depth was obtained from MODIS/Terra satellite. For the total ozone column, it was retrieved from OMI/Aura satellite. The model was validated against independent data set from the four stations. It was found that hourly PAR estimated from the proposed model and that obtained from the measurements were in reasonable agreement, with the root mean square difference (RMSD and mean bias difference (MBD of 14.3% and −5.8%, respectively. In addition, for the case of monthly average hourly PAR, RMSD and MBD were reduced to 11.1% and −5.1%, respectively.

  3. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  4. Semi-empirical procedures for correcting detector size effect on clinical MV x-ray beam profiles

    International Nuclear Information System (INIS)

    Sahoo, Narayan; Kazi, Abdul M.; Hoffman, Mark

    2008-01-01

    The measured radiation beam profiles need to be corrected for the detector size effect to derive the real profiles. This paper describes two new semi-empirical procedures to determine the real profiles of high-energy x-ray beams by removing the detector size effect from the measured profiles. Measured profiles are corrected by shifting the position of each measurement point by a specific amount determined from available theoretical and experimental knowledge in the literature. The authors developed two procedures to determine the amount of shift. In the first procedure, which employs the published analytical deconvolution procedure of other investigators, the shift is determined from the comparison of the analytical fit of the measured profile and the corresponding analytical real profile derived from the deconvolution of the fitted measured profile and the Gaussian detector response function. In the second procedure, the amount of shift at any measurement point is considered to be proportional to the value of an analytical function related to the second derivative of the real profile at that point. The constant of proportionality and a parameter in the function are obtained from the values of the shifts at the 90%, 80%, 20%, and 10% dose levels, which are experimentally known from the published results of other investigators to be approximately equal to half of the radius of the detector. These procedures were tested by correcting the profiles of 6 and 18 MV x-ray beams measured by three different ionization chambers and a stereotactic field diode detector with 2.75, 2, 1, and 0.3 mm radii of their respective active cylindrical volumes. The corrected profiles measured by different detectors are found to be in close agreement. The detector size corrected penumbra widths also agree with the expected values based on the results of an earlier investigation. Thus, the authors concluded that the proposed procedures are accurate and can be used to derive the real

  5. 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.

  6. Evaluation of three semi-empirical approaches to estimate the net radiation over a drip-irrigated olive orchard

    Directory of Open Access Journals (Sweden)

    Rafael López-Olivari

    2015-09-01

    Full Text Available The use of actual evapotranspiration (ETα models requires an appropriate parameterization of the available energy, where the net radiation (Rn is the most important component. Thus, a study was carried out to calibrate and evaluate three semi-empirical approaches to estimate net radiation (Rn over a drip-irrigated olive (Olea europaea L. 'Arbequina' orchard during 2009/2010 and 2010/2011 seasons. The orchard was planted in 2005 at high density in the Pencahue Valley, Maule Region, Chile. The evaluated models were calculated using the balance between long and short wave radiation. To achieve this objective it was assumed that Ts = Tα for Model 1, Ts = Tv for Model 2 and Ts = Tr for Model 3 (Ts is surface temperature; Tα is air temperature; and Tv is temperature inside of the tree canopy; Tr is radiometric temperature. For the three models, the Brutsaert's empirical coefficient (Φ was calibrated using incoming long wave radiation equation with the database of 2009/2010 season. Thus, the calibration indicated that Φ was equal to 1.75. Using the database from 2010/2011 season, the validation indicated that the three models were able to predict the Rn at a 30-min interval with errors lower than 6%, root mean square error (RMSE between 26 and 39 W m-2 and mean absolute error (MAE between 20 and 31 W m-2. On daily time intervals, validation indicated that models presented errors, RMSE and MAE between 2% and 3%, 1.22-1.54 and 1.04-1.35 MJ m-2 d-1, respectively. The three R„-Models would be evaluated and used in others Mediterranean conditions according to the availability of data to estimate net radiation over a drip-irrigated olive orchard planted at high density.

  7. A simple semi-empirical way of accounting for the contribution of pair production process to the efficiency of Ge detectors

    International Nuclear Information System (INIS)

    Sudarshan, M.; Singh, R.

    1991-01-01

    By considering the data for a 38cm 3 Ge(Li) detector from E γ = 319.80 to 2598.80 keV, and for a 68 cm 3 HPGe detector from E γ = 223.430 to 3253.610 keV, it has been demonstrated that the contribution of the pair production process to the full energy peak efficiency (FEPE) of germanium detectors can be quite adequately accounted for in a semi-empirical way. (author)

  8. 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

  9. Predicting membrane flux decline from complex mixtures using flow-field flow fractionation measurements and semi-empirical theory.

    Science.gov (United States)

    Pellegrino, J; Wright, S; Ranvill, J; Amy, G

    2005-01-01

    Flow-Field Flow Fractionation (FI-FFF) is an idealization of the cross flow membrane filtration process in that, (1) the filtration flux and crossflow velocity are constant from beginning to end of the device, (2) the process is a relatively well-defined laminar-flow hydrodynamic condition, and (3) the solutes are introduced as a pulse-input that spreads due to interactions with each other and the membrane in the dilute-solution limit. We have investigated the potential for relating FI-FFF measurements to membrane fouling. An advection-dispersion transport model was used to provide 'ideal' (defined as spherical, non-interacting solutes) solute residence time distributions (RTDs) for comparison with 'real' RTDs obtained experimentally at different cross-field velocities and solution ionic strength. An RTD moment analysis based on a particle diameter probability density function was used to extract "effective" characteristic properties, rather than uniquely defined characteristics, of the standard solute mixture. A semi-empirical unsteady-state, flux decline model was developed that uses solute property parameters. Three modes of flux decline are included: (1) concentration polarization, (2) cake buildup, and (3) adsorption on/in pores, We have used this model to test the hypothesis-that an analysis of a residence time distribution using FI-FFF can describe 'effective' solute properties or indices that can be related to membrane flux decline in crossflow membrane filtration. Constant flux filtration studies included the changes of transport hydrodynamics (solvent flux to solute back diffusion (J/k) ratios), solution ionic strength, and feed water composition for filtration using a regenerated cellulose ultrafiltration membrane. Tests of the modeling hypothesis were compared with experimental results from the filtration measurements using several correction parameters based on the mean and variance of the solute RTDs. The corrections used to modify the boundary layer

  10. 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.

  11. Normalization of time-series satellite reflectance data to a standard sun-target-sensor geometry using a semi-empirical model

    Science.gov (United States)

    Zhao, Yongguang; Li, Chuanrong; Ma, Lingling; Tang, Lingli; Wang, Ning; Zhou, Chuncheng; Qian, Yonggang

    2017-10-01

    Time series of satellite reflectance data have been widely used to characterize environmental phenomena, describe trends in vegetation dynamics and study climate change. However, several sensors with wide spatial coverage and high observation frequency are usually designed to have large field of view (FOV), which cause variations in the sun-targetsensor geometry in time-series reflectance data. In this study, on the basis of semiempirical kernel-driven BRDF model, a new semi-empirical model was proposed to normalize the sun-target-sensor geometry of remote sensing image. To evaluate the proposed model, bidirectional reflectance under different canopy growth conditions simulated by Discrete Anisotropic Radiative Transfer (DART) model were used. The semi-empirical model was first fitted by using all simulated bidirectional reflectance. Experimental result showed a good fit between the bidirectional reflectance estimated by the proposed model and the simulated value. Then, MODIS time-series reflectance data was normalized to a common sun-target-sensor geometry by the proposed model. The experimental results showed the proposed model yielded good fits between the observed and estimated values. The noise-like fluctuations in time-series reflectance data was also reduced after the sun-target-sensor normalization process.

  12. Evaluation by fluorescence, STD-NMR, docking and semi-empirical calculations of the o-NBA photo-acid interaction with BSA

    Science.gov (United States)

    Chaves, Otávio A.; Jesus, Catarina S. H.; Cruz, Pedro F.; Sant'Anna, Carlos M. R.; Brito, Rui M. M.; Serpa, Carlos

    2016-12-01

    Serum albumins present reversible pH dependent conformational transitions. A sudden laser induced pH-jump is a methodology that can provide new insights on localized protein (un)folding processes that occur within the nanosecond to microsecond time scale. To generate the fast pH jump needed to fast-trigger a protein conformational event, a photo-triggered acid generator as o-nitrobenzaldehyde (o-NBA) can be conveniently used. In order to detect potential specific or nonspecific interactions between o-NBA and BSA, we have performed ligand-binding studies using fluorescence spectroscopy, saturation transfer difference (STD) NMR, molecular docking and semi-empirical calculations. Fluorescence quenching indicates the formation of a non-fluorescent complex in the ground-state between the fluorophore and the quencher, but o-NBA does not bind much effectively to the protein (Ka 4.34 × 103 M- 1) and thus can be considered a relatively weak binder. The corresponding thermodynamic parameters: ΔG°, ΔS° and ΔH° showed that the binding process is spontaneous and entropy driven. Results of 1H STD-NMR confirm that the photo-acid and BSA interact, and the relative intensities of the signals in the STD spectra show that all o-NBA protons are equally involved in the binding process, which should correspond to a nonspecific interaction. Molecular docking and semi-empirical calculations suggest that the o-NBA binds preferentially to the Trp-212-containing site of BSA (FA7), interacting via hydrogen bonds with Arg-217 and Tyr-149 residues.

  13. X-ray structure, semi-empirical MO calculations and π-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles

    Science.gov (United States)

    Martins, Marcos A. P.; Moreira, Dayse N.; Frizzo, Clarissa P.; Campos, Patrick T.; Longhi, Kelvis; Marzari, Mara R. B.; Zanatta, Nilo; Bonacorso, Helio G.

    2010-04-01

    The structure of three 1-cyanoacetyl-3-alkyl[aryl]-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles ( 1- 3) has been determined by X-ray diffractometry. The 4,5-dihydro-1 H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0196-0.0736 Å. The data demonstrate that the molecular packing is dependent on the substituent present in each molecule. In addition, a computational investigation using semi-empirical AM1 and RM1 methods was performed in order to investigate the correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds. An analysis of the π-electron delocalization by HOMA calculations indicate that there is a hyperconjugation effect in the imine group toward to phenyl group at ring 3-position of compound 2, and that this resonance effect decrease in compounds 1 and 3. In addition, it was showed that bond N(1) and C(6) do not have an amide character. Thus, the O(6)-C(6)-N(1)-N(2)-C(3) fragment is not completely delocalized mainly due to the low π-electron delocalization in N(1)-N(2) bond for all compounds.

  14. Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach.

    Science.gov (United States)

    Sanusi, Z K; Govender, T; Maguire, G E M; Maseko, S B; Lin, J; Kruger, H G; Honarparvar, B

    2017-09-01

    Human immune virus subtype C is the most widely spread HIV subtype in Sub-Sahara Africa and South Africa. A profound structural insight on finding potential lead compounds is therefore necessary for drug discovery. The focus of this study is to rationalize the nine Food and Drugs Administration (FDA) HIV antiviral drugs complexed to subtype B and C-SA PR using ONIOM approach. To achieve this, an integrated two-layered ONIOM model was used to optimize the geometrics of the FDA approved HIV-1 PR inhibitors for subtype B. In our hybrid ONIOM model, the HIV-1 PR inhibitors as well as the ASP 25/25' catalytic active residues were treated at high level quantum mechanics (QM) theory using B3LYP/6-31G(d), and the remaining HIV PR residues were considered using the AMBER force field. The experimental binding energies of the PR inhibitors were compared to the ONIOM calculated results. The theoretical binding free energies (?G bind ) for subtype B follow a similar trend to the experimental results, with one exemption. The computational model was less suitable for C-SA PR. Analysis of the results provided valuable information about the shortcomings of this approach. Future studies will focus on the improvement of the computational model by considering explicit water molecules in the active pocket. We believe that this approach has the potential to provide much improved binding energies for complex enzyme drug interactions. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. Semi-empirical γ-ray peak efficiency determination including self-absorption correction based on numerical integration

    International Nuclear Information System (INIS)

    Noguchi, M.; Takeda, K.; Higuchi, H.

    1981-01-01

    A method of γ-ray efficiency determination for extended (plane or bulk) samples based on numerical integration of point source efficiency is studied. The proposed method is widely applicable to samples of various shapes and materials. The geometrical factor in the peak efficiency can easily be corrected for by simply changing the integration region, and γ-ray self-absorption is also corrected by the absorption coefficients for the sample matrix. (author)

  16. 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.

  17. Scattering by non-spherical particles of size comparable to a wavelength - A new semi-empirical theory

    Science.gov (United States)

    Pollack, J. B.; Cuzzi, J. N.

    1980-01-01

    An approximate method is proposed for evaluating the interaction of randomly oriented, nonspherical particles with the total intensity component of electromagnetic radiation. When the particle size parameter, x, the ratio of particle circumference to wavelength, is less than some upper bound x(o) (about 5), Mie theory is used. For x greater than x(o), the interaction is divided into three components: diffraction, external reflection, and transmission. Physical optics theory is used to obtain the first of these components; geometrical optics theory is applied to the second; and a simple parameterization is employed for the third. The predictions of this theory are found to be in very good agreement with laboratory measurements for a wide variety of particle shapes, sizes, and refractive indexes. Limitations of the theory are also noted.

  18. Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis.

    Science.gov (United States)

    Treesuwan, Witcha; Hirao, Hajime; Morokuma, Keiji; Hannongbua, Supa

    2012-05-01

    As the mechanism underlying the sense of smell is unclear, different models have been used to rationalize structure-odor relationships. To gain insight into odorant molecules from bread baking, binding energies and vibration spectra in the gas phase and in the protein environment [7-transmembrane helices (7TMHs) of rhodopsin] were calculated using density functional theory [B3LYP/6-311++G(d,p)] and ONIOM [B3LYP/6-311++G(d,p):PM3] methods. It was found that acetaldehyde ("acid" category) binds strongly in the large cavity inside the receptor, whereas 2-ethyl-3-methylpyrazine ("roasted") binds weakly. Lys296, Tyr268, Thr118 and Ala117 were identified as key residues in the binding site. More emphasis was placed on how vibrational frequencies are shifted and intensities modified in the receptor protein environment. Principal component analysis (PCA) suggested that the frequency shifts of C-C stretching, CH(3) umbrella, C = O stretching and CH(3) stretching modes have a significant effect on odor quality. In fact, the frequency shifts of the C-C stretching and C = O stretching modes, as well as CH(3) umbrella and CH(3) symmetric stretching modes, exhibit different behaviors in the PCA loadings plot. A large frequency shift in the CH(3) symmetric stretching mode is associated with the sweet-roasted odor category and separates this from the acid odor category. A large frequency shift of the C-C stretching mode describes the roasted and oily-popcorn odor categories, and separates these from the buttery and acid odor categories.

  19. Application Of A New Semi-Empirical Model For Forming Limit Prediction Of Sheet Material Including Superposed Loads Of Bending And Shearing

    Science.gov (United States)

    Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred

    2010-06-01

    The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.

  20. Application Of A New Semi-Empirical Model For Forming Limit Prediction Of Sheet Material Including Superposed Loads Of Bending And Shearing

    International Nuclear Information System (INIS)

    Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred

    2010-01-01

    The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.

  1. 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.

  2. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)

    2014-03-28

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  3. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    International Nuclear Information System (INIS)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy

    2014-01-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales

  4. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. I. Model and validation

    Science.gov (United States)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

    2014-03-01

    Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.

  5. Linear Discriminant Analysis for the in Silico Discovery of Mechanism-Based Reversible Covalent Inhibitors of a Serine Protease: Application of Hydration Thermodynamics Analysis and Semi-empirical Molecular Orbital Calculation.

    Science.gov (United States)

    Masuda, Yosuke; Yoshida, Tomoki; Yamaotsu, Noriyuki; Hirono, Shuichi

    2018-01-01

    We recently reported that the Gibbs free energy of hydrolytic water molecules (ΔG wat ) in acyl-trypsin intermediates calculated by hydration thermodynamics analysis could be a useful metric for estimating the catalytic rate constants (k cat ) of mechanism-based reversible covalent inhibitors. For thorough evaluation, the proposed method was tested with an increased number of covalent ligands that have no corresponding crystal structures. After modeling acyl-trypsin intermediate structures using flexible molecular superposition, ΔG wat values were calculated according to the proposed method. The orbital energies of antibonding π* molecular orbitals (MOs) of carbonyl C=O in covalently modified catalytic serine (E orb ) were also calculated by semi-empirical MO calculations. Then, linear discriminant analysis (LDA) was performed to build a model that can discriminate covalent inhibitor candidates from substrate-like ligands using ΔG wat and E orb . The model was built using a training set (10 compounds) and then validated by a test set (4 compounds). As a result, the training set and test set ligands were perfectly discriminated by the model. Hydrolysis was slower when (1) the hydrolytic water molecule has lower ΔG wat ; (2) the covalent ligand presents higher E orb (higher reaction barrier). Results also showed that the entropic term of hydrolytic water molecule (-TΔS wat ) could be used for estimating k cat and for covalent inhibitor optimization; when the rotational freedom of the hydrolytic water molecule is limited, the chance for favorable interaction with the electrophilic acyl group would also be limited. The method proposed in this study would be useful for screening and optimizing the mechanism-based reversible covalent inhibitors.

  6. SEMI-EMPIRICAL MODELING OF THE PHOTOSPHERE, CHROMOPSHERE, TRANSITION REGION, AND CORONA OF THE M-DWARF HOST STAR GJ 832

    Energy Technology Data Exchange (ETDEWEB)

    Fontenla, J. M. [NorthWest Research Associates, Boulder, CO 80301 (United States); Linsky, Jeffrey L. [JILA, University of Colorado and NIST, Boulder, CO 80309-0440 (United States); Witbrod, Jesse [University of Colorado Boulder, CO 80309 (United States); France, Kevin [LASP, University of Colorado Boulder, CO 80309-0600 (United States); Buccino, A.; Mauas, Pablo; Vieytes, Mariela [Instituto de Astronomía y Física del Espacio (CONICET-UBA), C.C. 67, Sucursal 28, C1428EHA, Buenos Aires (Argentina); Walkowicz, Lucianne M., E-mail: johnf@digidyna.com, E-mail: jlinsky@jila.colorado.edu, E-mail: jesse.witbrod@colorado.edu, E-mail: kevin.france@lasp.colorado.edu, E-mail: abuccino@iafe.uba.ar, E-mail: pablo@iafe.uba.ar, E-mail: mariela@iafe.uba.ar, E-mail: LWalkowicz@adlerplanetarium.org [The Adler Planetarium, Chicago, IL 60605 (United States)

    2016-10-20

    Stellar radiation from X-rays to the visible provides the energy that controls the photochemistry and mass loss from exoplanet atmospheres. The important extreme ultraviolet (EUV) region (10–91.2 nm) is inaccessible and should be computed from a reliable stellar model. It is essential to understand the formation regions and physical processes responsible for the various stellar emission features to predict how the spectral energy distribution varies with age and activity levels. We compute a state-of-the-art semi-empirical atmospheric model and the emergent high-resolution synthetic spectrum of the moderately active M2 V star GJ 832 as the first of a series of models for stars with different activity levels. We construct a one-dimensional simple model for the physical structure of the star’s chromosphere, chromosphere-corona transition region, and corona using non-LTE radiative transfer techniques and many molecular lines. The synthesized spectrum for this model fits the continuum and lines across the UV-to-optical spectrum. Particular emphasis is given to the emission lines at wavelengths that are shorter than 300 nm observed with the Hubble Space Telescope , which have important effects on the photochemistry of the exoplanet atmospheres. The FUV line ratios indicate that the transition region of GJ 832 is more biased to hotter material than that of the quiet Sun. The excellent agreement of our computed EUV luminosity with that obtained by two other techniques indicates that our model predicts reliable EUV emission from GJ 832. We find that the unobserved EUV flux of GJ 832, which heats the outer atmospheres of exoplanets and drives their mass loss, is comparable to the active Sun.

  7. 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)

  8. Semi-empirical and empirical L X-ray production cross sections for elements with 50 ≤ Z ≤ 92 for protons of 0.5-3.0 MeV

    International Nuclear Information System (INIS)

    Nekab, M.; Kahoul, A.

    2006-01-01

    We present in this contribution, semi-empirical production cross sections of the main X-ray lines Lα, Lβ and Lγ for elements from Sn to U and for protons with energies varying from 0.5 to 3.0 MeV. The theoretical X-ray production cross sections are firstly calculated from the theoretical ionization cross sections of the Li (i = 1, 2, 3) subshell within the ECPSSR theory. The semi-empirical Lα, Lβ and Lγ cross sections are then deduced by fitting the available experimental data normalized to their corresponding theoretical values and give the better representation of the experimental data in some cases. On the other hand, the experimental data are directly fitted to deduce the empirical L X-ray production cross sections. A comparison is made between the semi-empirical cross sections, the empirical cross sections reported in this work and the empirical ones reported by Reis and Jesus [M.A. Reis, A.P. Jesus, Atom. Data Nucl. Data Tables 63 (1996) 1] and those of Strivay and Weber [Strivay, G. Weber, Nucl. Instr. and Meth. B 190 (2002) 112

  9. 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.

  10. 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.

  11. 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.

    Science.gov (United States)

    Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

    2013-03-01

    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.

  12. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Science.gov (United States)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-03-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  13. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    International Nuclear Information System (INIS)

    Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard

    2014-01-01

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain

  14. An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)

    2014-03-28

    The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

  15. Determination of semi-empirical relationship between the manganese and hydrogen atoms ratio, physical density and concentration in an aqueous solution of manganese sulphate

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues Bittencourt, Guilherme, E-mail: bittencourt@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Souza Patrao, Karla Cristina de, E-mail: karla@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Passos Leite, Sandro, E-mail: sandro@ird.gov.b [Programa de Engenharia Nuclear/COPPE, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil); Wagner Pereira, Walsan, E-mail: walsan@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Simoes da Fonseca, Evaldo, E-mail: evaldo@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil)

    2010-12-15

    The Manganese sulphate solution has been used for neutron metrology through the method of Manganese Bath. This method uses physical parameters of manganese sulphate solution to obtain its corrections. This work established a functional relationship, using the gravimetric method, between those physical parameters: density, concentration and hydrogen to manganese ratio. Comparisons were done between manganese sulphate solution concentration from the Manganese Bath system of Laboratory of Metrology of Ionising Radiation and estimated values from the functional relationship obtained, showing percentage difference of less than 0.1%. This result demonstrates the usefulness in the correlation of the physical values of the solution to the MB.

  16. Semi-empirical model for retrieval of soil moisture using RISAT-1 C-Band SAR data over a sub-tropical semi-arid area of Rewari district, Haryana (India)

    Science.gov (United States)

    Rawat, Kishan Singh; Sehgal, Vinay Kumar; Pradhan, Sanatan; Ray, Shibendu S.

    2018-03-01

    We have estimated soil moisture (SM) by using circular horizontal polarization backscattering coefficient (σ o_{RH}), differences of circular vertical and horizontal σ o (σ o_{RV} {-} σ o_{RH}) from FRS-1 data of Radar Imaging Satellite (RISAT-1) and surface roughness in terms of RMS height ({RMS}_{height}). We examined the performance of FRS-1 in retrieving SM under wheat crop at tillering stage. Results revealed that it is possible to develop a good semi-empirical model (SEM) to estimate SM of the upper soil layer using RISAT-1 SAR data rather than using existing empirical model based on only single parameter, i.e., σ o. Near surface SM measurements were related to σ o_{RH}, σ o_{RV} {-} σ o_{RH} derived using 5.35 GHz (C-band) image of RISAT-1 and {RMS}_{height}. The roughness component derived in terms of {RMS}_{height} showed a good positive correlation with σ o_{RV} {-} σ o_{RH} (R2 = 0.65). By considering all the major influencing factors (σ o_{RH}, σ o_{RV} {-} σ o_{RH}, and {RMS}_{height}), an SEM was developed where SM (volumetric) predicted values depend on σ o_{RH}, σ o_{RV} {-} σ o_{RH}, and {RMS}_{height}. This SEM showed R2 of 0.87 and adjusted R2 of 0.85, multiple R=0.94 and with standard error of 0.05 at 95% confidence level. Validation of the SM derived from semi-empirical model with observed measurement ({SM}_{Observed}) showed root mean square error (RMSE) = 0.06, relative-RMSE (R-RMSE) = 0.18, mean absolute error (MAE) = 0.04, normalized RMSE (NRMSE) = 0.17, Nash-Sutcliffe efficiency (NSE) = 0.91 ({≈ } 1), index of agreement (d) = 1, coefficient of determination (R2) = 0.87, mean bias error (MBE) = 0.04, standard error of estimate (SEE) = 0.10, volume error (VE) = 0.15, variance of the distribution of differences ({S}d2) = 0.004. The developed SEM showed better performance in estimating SM than Topp empirical model which is based only on σ o. By using the developed SEM, top soil SM can be estimated with low mean absolute

  17. Scattering by non-spherical particles of size comparable to a wavelength - A new semi-empirical theory. [atmospheric radiative transfer

    Science.gov (United States)

    Pollack, J. B.; Cuzzi, J. N.

    1978-01-01

    Mie theory, which is generally used to describe the scattering behavior of particles at a certain wavelength, is only rigorously correct for spherical particles. Particles found as atmospheric constituents, with the exception of cloud droplets, are, however, decidedly nonspherical. An investigation is, therefore, conducted regarding the significant ways in which the scattering behavior of irregularly shaped particles differs from that of spheres. A systematic method is formulated for treating the real scalar scattering behavior. A description is presented of a new semiempirical theory based on simple physical principles and data obtained in laboratory measurements, which successfully reproduces the single scattering phase function for a wide range of particle shapes, sizes, and refractive indices.

  18. Semi-empiric model of an air cooled cabinet air conditioner for the dynamic analysis of the building and acclimation systems integrated behaviour; Modelo semi-empirico de condicionador de gabinete resfriado a ar para analise dinamica do comportamento integrado de edificacoes e sistemas de climatizacao

    Energy Technology Data Exchange (ETDEWEB)

    Correa, Jorge E. [Para Univ., Belem (Brazil). Dept. de Engenharia Mecanica]. E-mail: jecorrea@amazon.com.br; Melo, Claudio. E-mail: melo@nrva.ufsc.br; Negrao, Cezar O. R. E-mail: negrao@energia.damec.cefetpr.br

    2000-07-01

    This work presents a semi-empirical model for a air cooled case air conditioner. This model is to be inserted in the EPS-r program (Environmental System Performance - research version) allowing the dynamic analysis of the integrated behaviour of buildings and acclimation systems using this equipment. Results obtained from simulations under the operation conditions existing in Brazil are analysed.

  19. 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.

  20. Molecular insight on the non-covalent interactions between carbapenems and uc(l,d)-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study

    Science.gov (United States)

    Ntombela, Thandokuhle; Fakhar, Zeynab; Ibeji, Collins U.; Govender, Thavendran; Maguire, Glenn E. M.; Lamichhane, Gyanu; Kruger, Hendrik G.; Honarparvar, Bahareh

    2018-05-01

    Tuberculosis remains a dreadful disease that has claimed many human lives worldwide and elimination of the causative agent Mycobacterium tuberculosis also remains elusive. Multidrug-resistant TB is rapidly increasing worldwide; therefore, there is an urgent need for improving the current antibiotics and novel drug targets to successfully curb the TB burden. uc(l,d)-Transpeptidase 2 is an essential protein in Mtb that is responsible for virulence and growth during the chronic stage of the disease. Both uc(d,d)- and uc(l,d)-transpeptidases are inhibited concurrently to eradicate the bacterium. It was recently discovered that classic penicillins only inhibit uc(d,d)-transpeptidases, while uc(l,d)-transpeptidases are blocked by carbapenems. This has contributed to drug resistance and persistence of tuberculosis. Herein, a hybrid two-layered ONIOM (B3LYP/6-31G+(d): AMBER) model was used to extensively investigate the binding interactions of LdtMt2 complexed with four carbapenems (biapenem, imipenem, meropenem, and tebipenem) to ascertain molecular insight of the drug-enzyme complexation event. In the studied complexes, the carbapenems together with catalytic triad active site residues of LdtMt2 (His187, Ser188 and Cys205) were treated at with QM [B3LYP/6-31+G(d)], while the remaining part of the complexes were treated at MM level (AMBER force field). The resulting Gibbs free energy (ΔG), enthalpy (ΔH) and entropy (ΔS) for all complexes showed that the carbapenems exhibit reasonable binding interactions towards LdtMt2. Increasing the number of amino acid residues that form hydrogen bond interactions in the QM layer showed significant impact in binding interaction energy differences and the stabilities of the carbapenems inside the active pocket of LdtMt2. The theoretical binding free energies obtained in this study reflect the same trend of the experimental observations. The electrostatic, hydrogen bonding and Van der Waals interactions between the carbapenems and Ldt

  1. Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptor.

    Science.gov (United States)

    Malo, Marcus; Persson, Ronnie; Svensson, Peder; Luthman, Kristina; Brive, Lars

    2013-03-01

    Prediction of 3D structures of membrane proteins, and of G-protein coupled receptors (GPCRs) in particular, is motivated by their importance in biological systems and the difficulties associated with experimental structure determination. In the present study, a novel method for the prediction of 3D structures of the membrane-embedded region of helical membrane proteins is presented. A large pool of candidate models are produced by repacking of the helices of a homology model using Monte Carlo sampling in torsion space, followed by ranking based on their geometric and ligand-binding properties. The trajectory is directed by weak initial restraints to orient helices towards the original model to improve computation efficiency, and by a ligand to guide the receptor towards a chosen conformational state. The method was validated by construction of the β1 adrenergic receptor model in complex with (S)-cyanopindolol using bovine rhodopsin as template. In addition, models of the dopamine D2 receptor were produced with the selective and rigid agonist (R)-N-propylapomorphine ((R)-NPA) present. A second quality assessment was implemented by evaluating the results from docking of a library of 29 ligands with known activity, which further discriminated between receptor models. Agonist binding and recognition by the dopamine D2 receptor is interpreted using the 3D structure model resulting from the approach. This method has a potential for modeling of all types of helical transmembrane proteins for which a structural template with sequence homology sufficient for homology modeling is not available or is in an incorrect conformational state, but for which sufficient empirical information is accessible.

  2. 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.

  3. 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...... and compared with a reference model. Discrepancies and differences are shown, and the deviations are discussed. It is concluded that a reliable buoyancy model based solely on the fundamental flow equations is desirable....

  4. 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.

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

    African Journals Online (AJOL)

    The repulsive part of the interaction potential is the standard Born-Mayer type. The model parameter n and four other parameters are fitted, equal to the experimental data for the potential of the specific solid under investigation. The uniquely determined parameter n, is not constant for all metals. In addition, it allows a ...

  6. Deterministic and Stochastic Semi-Empirical Transient Tire Models

    OpenAIRE

    Umsrithong, Anake

    2012-01-01

    The tire is one of the most important components of the vehicle. It has many functions, such as supporting the load of the vehicle, transmitting the forces which drive, brake and guide the vehicle, and acting as the secondary suspension to absorb the effect of road irregularities before transmitting the forces to the vehicle suspension. A tire is a complex reinforced rubber composite air container. The structure of the tire is very complex. It consists of several layers of synthetic polymer, ...

  7. An alternative method for determination of oscillator strengths: The example of Sc II

    International Nuclear Information System (INIS)

    Ruczkowski, J.; Elantkowska, M.; Dembczyński, J.

    2014-01-01

    We describe our method for determining oscillator strengths and hyperfine structure splittings that is an alternative to the commonly used, purely theoretical calculations, or to the semi-empirical approach combined with theoretically calculated transition integrals. We have developed our own computer programs that allow us to determine all attributes of the structure of complex atoms starting from the measured frequencies emitted by the atoms. As an example, we present the results of the calculation of the structure, electric dipole transitions, and hyperfine splittings of Sc II. The angular coefficients of the transition matrix in pure SL coupling were found from straightforward Racah algebra. The transition matrix was transformed into the actual intermediate coupling by the fine structure eigenvectors obtained from the semi-empirical approach. The transition integrals were treated as free parameters in the least squares fit to experimental gf values. For most transitions, the experimental and the calculated gf-values are consistent with the accuracy claimed in the NIST compilation. - Highlights: • The method of simultaneous determination of all the attributes of atomic structure. • The semi-empirical method of parameterization of oscillator strengths. • Illustration of the method application for the example of Sc II data

  8. Evaluation of binding energies by using quantum mechanical methods

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia; Postolache, Carmen

    2002-01-01

    Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

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

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

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

  10. Evaluation and parameterization of ATCOR3 topographic correction method for forest cover mapping in mountain areas

    Science.gov (United States)

    Balthazar, Vincent; Vanacker, Veerle; Lambin, Eric F.

    2012-08-01

    A topographic correction of optical remote sensing data is necessary to improve the quality of quantitative forest cover change analyses in mountainous terrain. The implementation of semi-empirical correction methods requires the calibration of model parameters that are empirically defined. This study develops a method to improve the performance of topographic corrections for forest cover change detection in mountainous terrain through an iterative tuning method of model parameters based on a systematic evaluation of the performance of the correction. The latter was based on: (i) the general matching of reflectances between sunlit and shaded slopes and (ii) the occurrence of abnormal reflectance values, qualified as statistical outliers, in very low illuminated areas. The method was tested on Landsat ETM+ data for rough (Ecuadorian Andes) and very rough mountainous terrain (Bhutan Himalayas). Compared to a reference level (no topographic correction), the ATCOR3 semi-empirical correction method resulted in a considerable reduction of dissimilarities between reflectance values of forested sites in different topographic orientations. Our results indicate that optimal parameter combinations are depending on the site, sun elevation and azimuth and spectral conditions. We demonstrate that the results of relatively simple topographic correction methods can be greatly improved through a feedback loop between parameter tuning and evaluation of the performance of the correction model.

  11. Geometry optimization method versus predictive ability in QSPR modeling for ionic liquids

    Science.gov (United States)

    Rybinska, Anna; Sosnowska, Anita; Barycki, Maciej; Puzyn, Tomasz

    2016-02-01

    Computational techniques, such as Quantitative Structure-Property Relationship (QSPR) modeling, are very useful in predicting physicochemical properties of various chemicals. Building QSPR models requires calculating molecular descriptors and the proper choice of the geometry optimization method, which will be dedicated to specific structure of tested compounds. Herein, we examine the influence of the ionic liquids' (ILs) geometry optimization methods on the predictive ability of QSPR models by comparing three models. The models were developed based on the same experimental data on density collected for 66 ionic liquids, but with employing molecular descriptors calculated from molecular geometries optimized at three different levels of the theory, namely: (1) semi-empirical (PM7), (2) ab initio (HF/6-311+G*) and (3) density functional theory (B3LYP/6-311+G*). The model in which the descriptors were calculated by using ab initio HF/6-311+G* method indicated the best predictivity capabilities ({{Q}}_{{EXT}}2 = 0.87). However, PM7-based model has comparable values of quality parameters ({{Q}}_{{EXT}}2 = 0.84). Obtained results indicate that semi-empirical methods (faster and less expensive regarding CPU time) can be successfully employed to geometry optimization in QSPR studies for ionic liquids.

  12. Design method for fluid viscous dampers

    Energy Technology Data Exchange (ETDEWEB)

    Jia, Jiuhong; Hua, Hongxing [Shanghai Jiaotong University, State Key Laboratory of Mechanical System and Vibration, Shanghai (China); Du, Jianye; Wang, Yu [Naval Arming Academy, Institute of Naval Vessels, Beijing (China)

    2008-09-15

    A basic design method of doubly acting fluid viscous dampers with double guide bars is presented. The flow of the viscoelastic fluid between two parallel plates, one of which is started suddenly and the other of which is still, is analyzed. According to this solution, the velocity and the shear stress of the fluid at the fringe of the piston are solved approximately. A mathematical model of viscous dampers is derived, and the shock test is carried out. From experimental results, the parameters of the mathematical model are determined. Consequently, a semi-empirical design equation is obtained. Applying this equation to a certain practical damper, the damping material is chosen and the physical dimensions of the damper are determined. Shock tests using this damper are performed. Theoretical results are in good agreement with experimental results, which validates the reliability of the calculated physical dimensions of the specimen damper and the validity of the basic design equation. (orig.)

  13. A review of neutron scattering correction for the calibration of neutron survey meters using the shadow cone method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sang In; Kim, Bong Hwan; Kim, Jang Lyul; Lee, Jung Il [Health Physics Team, Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-12-15

    The calibration methods of neutron-measuring devices such as the neutron survey meter have advantages and disadvantages. To compare the calibration factors obtained by the shadow cone method and semi-empirical method, 10 neutron survey meters of five different types were used in this study. This experiment was performed at the Korea Atomic Energy Research Institute (KAERI; Daejeon, South Korea), and the calibration neutron fields were constructed using a {sup 252}Californium ({sup 252}Cf) neutron source, which was positioned in the center of the neutron irradiation room. The neutron spectra of the calibration neutron fields were measured by a europium-activated lithium iodide scintillator in combination with KAERI's Bonner sphere system. When the shadow cone method was used, 10 single moderator-based survey meters exhibited a smaller calibration factor by as much as 3.1 - 9.3% than that of the semi-empirical method. This finding indicates that neutron survey meters underestimated the scattered neutrons and attenuated neutrons (i.e., the total scatter corrections). This underestimation of the calibration factor was attributed to the fact that single moderator-based survey meters have an under-ambient dose equivalent response in the thermal or thermal-dominant neutron field. As a result, when the shadow cone method is used for a single moderator-based survey meter, an additional correction and the International Organization for Standardization standard 8529-2 for room-scattered neutrons should be considered.

  14. A review of neutron scattering correction for the calibration of neutron survey meters using the shadow cone method

    International Nuclear Information System (INIS)

    Kim, Sang In; Kim, Bong Hwan; Kim, Jang Lyul; Lee, Jung Il

    2015-01-01

    The calibration methods of neutron-measuring devices such as the neutron survey meter have advantages and disadvantages. To compare the calibration factors obtained by the shadow cone method and semi-empirical method, 10 neutron survey meters of five different types were used in this study. This experiment was performed at the Korea Atomic Energy Research Institute (KAERI; Daejeon, South Korea), and the calibration neutron fields were constructed using a 252 Californium ( 252 Cf) neutron source, which was positioned in the center of the neutron irradiation room. The neutron spectra of the calibration neutron fields were measured by a europium-activated lithium iodide scintillator in combination with KAERI's Bonner sphere system. When the shadow cone method was used, 10 single moderator-based survey meters exhibited a smaller calibration factor by as much as 3.1 - 9.3% than that of the semi-empirical method. This finding indicates that neutron survey meters underestimated the scattered neutrons and attenuated neutrons (i.e., the total scatter corrections). This underestimation of the calibration factor was attributed to the fact that single moderator-based survey meters have an under-ambient dose equivalent response in the thermal or thermal-dominant neutron field. As a result, when the shadow cone method is used for a single moderator-based survey meter, an additional correction and the International Organization for Standardization standard 8529-2 for room-scattered neutrons should be considered

  15. 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

  16. 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.

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

    Science.gov (United States)

    Yilmazer, Nusret Duygu; Korth, Martin

    2016-05-16

    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.

  18. Semi-empirical model for retrieval of soil moisture using RISAT-1 C ...

    Indian Academy of Sciences (India)

    Kishan Singh Rawat

    2018-03-02

    Mar 2, 2018 ... We have estimated soil moisture (SM) by using circular horizontal polarization backscattering coefficient. (σo ..... samples, 14 were used for model generation and 8 .... mechanisms; this needs to take into account the dynamic ...

  19. Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells

    Science.gov (United States)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.

    2014-07-01

    We present a device model for the hydrazine processed kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cell with a world record efficiency of ˜12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including VOC, JSC, FF, and efficiency under normal operating conditions, and temperature vs. VOC, sun intensity vs. VOC, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the VOC data. These findings point to the importance of tail states in CZTSSe solar cells.

  20. Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells

    International Nuclear Information System (INIS)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.

    2014-01-01

    We present a device model for the hydrazine processed kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V OC , J SC , FF, and efficiency under normal operating conditions, and temperature vs. V OC , sun intensity vs. V OC , and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V OC data. These findings point to the importance of tail states in CZTSSe solar cells.

  1. Retention of radiocaesium traces in clay: a dynamic semi-empirical modelling

    International Nuclear Information System (INIS)

    Lewyckyi, N.

    2001-01-01

    The contribution consists of an abstract of a PhD thesis. After deposition, Cs + bioavailability in soil is a key parameter with regard to public exposure after a severe nuclear accident.The objective of the PhD thesis was to understand and model the interaction of Cs + and 2:1 clay minerals. This interaction was characterised through Cs + sorption-desorption experiments carried out on seven 2:1 clay minerals (four smectite types, illite, biotite and vermiculite)

  2. Energy transport in ASDEX in relation to theoretical and semi-empirical transport coefficients

    International Nuclear Information System (INIS)

    Gruber, O.; Wunderlich, R.; Lackner, K.; Schneider, W.

    1989-09-01

    A comparison of measurements with theoretically predicted energy transport coefficients has been done for Ohmic and NBI-heated discharges using both analysis and simulation codes. The contribution of strong electrostatic turbulence given by the η i -driven modes to the ion heat conductivity is very successful in explaining the observed response of confinement to density profile changes and is found to be even in good quantitative agreement. Regarding the electron branch, a combination of trapped electron driven turbulence and resistive ballooning modes might be a promising model to explain both the correct power and density dependence of confinement time, and the observed radial dependence of the electron heat conductivity. (orig.)

  3. Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

    Czech Academy of Sciences Publication Activity Database

    Milko, Petr; Kalus, R.; Paidarová, Ivana; Hrušák, Jan; Gadéa, F. X.

    -, 23 June (2009), s. 25 ISSN 1432-2234 R&D Projects: GA AV ČR IAA100400501 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster modelling * rare gas ions * ab initio potential energie * evaporation energies Subject RIV: CF - Physical ; Theoretical Chemistry http://www.springerlink.com/content/100493/?Content+Status=Accepted&sort=p_OnlineDate&sortorder=desc&v=condensed&o=20

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

    Science.gov (United States)

    2015-10-27

    number. The vertical temperature profile, T (z), required to carry out the integration in (2) is parameterized in the following form: T (z) = Tx + A...procedure is carried out separately for the ∆Tc and ∆Tx fields. Figures 3 and 4 show the first 9 PC expansion functions for ∆Tc and the first 4 PC...449. [28] Keating, G. M., E. J. Prior, D. S. McDougal , and J. I. Nicholson (1974), Critical evaluation of the OGO 6 helium model, in Space Research

  5. 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...

  6. 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.

  7. A semi-empirical model for the prediction of fouling in railway ballast using GPR

    Science.gov (United States)

    Bianchini Ciampoli, Luca; Tosti, Fabio; Benedetto, Andrea; Alani, Amir M.; Loizos, Andreas; D'Amico, Fabrizio; Calvi, Alessandro

    2016-04-01

    The first step in the planning for a renewal of a railway network consists in gathering information, as effectively as possible, about the state of the railway tracks. Nowadays, this activity is mostly carried out by digging trenches at regular intervals along the whole network, to evaluate both geometrical and geotechnical properties of the railway track bed. This involves issues, mainly concerning the invasiveness of the operations, the impacts on the rail traffic, the high costs, and the low levels of significance concerning such discrete data set. Ground-penetrating radar (GPR) can represent a useful technique for overstepping these issues, as it can be directly mounted onto a train crossing the railway, and collect continuous information along the network. This study is aimed at defining an empirical model for the prediction of fouling in railway ballast, by using GPR. With this purpose, a thorough laboratory campaign was implemented within the facilities of Roma Tre University. In more details, a 1.47 m long × 1.47 m wide × 0.48 m height plexiglass framework, accounting for the domain of investigation, was laid over a perfect electric conductor, and filled up with several configuration of railway ballast and fouling material (clayey sand), thereby representing different levels of fouling. Then, the set of fouling configurations was surveyed with several GPR systems. In particular, a ground-coupled multi-channel radar (600 MHz and 1600 MHz center frequency antennas) and three air-launched radar systems (1000 MHz and 2000 MHz center frequency antennas) were employed for surveying the materials. By observing the results both in terms of time and frequency domains, interesting insights are highlighted and an empirical model, relating in particular the shape of the frequency spectrum of the signal and the percentage of fouling characterizing the surveyed material, is finally proposed. Acknowledgement The Authors thank COST, for funding the Action TU1208 "Civil Engineering Applications of Ground Penetrating Radar."

  8. 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.

  9. Semi-empirical model for heat transfer coefficient in liquid metal turbulent flow

    International Nuclear Information System (INIS)

    Fernandez y Fernandez, E.; Carajilescov, P.

    1982-01-01

    The heat transfer by forced convection in a metal liquid turbulent flow for circular ducts is analyzed. An analogy between the momentum and heat in the wall surface, is determined, aiming to determine an expression for heat transfer coefficient in function of the friction coefficient. (E.G.) [pt

  10. Voltammetric Thin-Layer Ionophore-Based Films: Part 2. Semi-Empirical Treatment.

    Science.gov (United States)

    Yuan, Dajing; Cuartero, Maria; Crespo, Gaston A; Bakker, Eric

    2017-01-03

    This work reports on a semiempirical treatment that allows one to rationalize and predict experimental conditions for thin-layer ionophore-based films with cation-exchange capacity read out with cyclic voltammetry. The transition between diffusional mass transport and thin-layer regime is described with a parameter (α), which depends on membrane composition, diffusion coefficient, scan rate, and electrode rotating speed. Once the thin-layer regime is fulfilled (α = 1), the membrane behaves in some analogy to a potentiometric sensor with a second discrimination variable (the applied potential) that allows one to operate such electrodes in a multianalyte detection mode owing to the variable applied ion-transfer potentials. The limit of detection of this regime is defined with a second parameter (β = 2) and is chosen in analogy to the definition of the detection limit for potentiometric sensors provided by the IUPAC. The analytical equations were validated through the simulation of the respective cyclic voltammograms under the same experimental conditions. While simulations of high complexity and better accuracy satisfactorily reproduced the experimental voltammograms during the forward and backward potential sweeps (companion paper 1), the semiempirical treatment here, while less accurate, is of low complexity and allows one to quite easily predict relevant experimental conditions for this emergent methodology.

  11. 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.

  12. A comparison of some methods to estimate the fatigue life of plain dents

    Energy Technology Data Exchange (ETDEWEB)

    Martins, Ricardo R.; Noronha Junior, Dauro B. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil)

    2009-12-19

    This paper describes a method under development at PETROBRAS R and D Center (CENPES) to estimate the fatigue life of plain dents. This method uses the API Publication 1156 as a base to estimate the fatigue life of dome shaped plain dents and the Pipeline Defect Assessment Manual (PDAM) approach to take into account the uncertainty inherent in the fatigue phenomenon. CENPES method, an empirical and a semi-empirical method available in the literature were employed to estimate the fatigue lives of 10 plain dents specimens of Year 1 of an ongoing test program carried out by BMT Fleet Technology Limited, with the support of the Pipeline Research Council International (PRCI). The results obtained with the different methods are presented and compared. Furthermore some details are given on the numerical methodology proposed by PETROBRAS that have been used to describe the behavior of plain dents. (author)

  13. Standard Guide for Selection and Use of Mathematical Methods for Calculating Absorbed Dose in Radiation Processing Applications

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2010-01-01

    1.1 This guide describes different mathematical methods that may be used to calculate absorbed dose and criteria for their selection. Absorbed-dose calculations can determine the effectiveness of the radiation process, estimate the absorbed-dose distribution in product, or supplement or complement, or both, the measurement of absorbed dose. 1.2 Radiation processing is an evolving field and annotated examples are provided in Annex A6 to illustrate the applications where mathematical methods have been successfully applied. While not limited by the applications cited in these examples, applications specific to neutron transport, radiation therapy and shielding design are not addressed in this document. 1.3 This guide covers the calculation of radiation transport of electrons and photons with energies up to 25 MeV. 1.4 The mathematical methods described include Monte Carlo, point kernel, discrete ordinate, semi-empirical and empirical methods. 1.5 General purpose software packages are available for the calcul...

  14. 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.

  15. Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method

    Energy Technology Data Exchange (ETDEWEB)

    Zacate, M. O., E-mail: zacatem1@nku.edu [Northern Kentucky University, Department of Physics, Geology, and Engineering Technology (United States)

    2016-12-15

    With the aim of developing a transferable potential set capable of predicting defect formation, defect association, and diffusion properties in a wide range of intermetallic compounds, the present study was undertaken to test parameterization strategies for determining empirical pair-wise interaction parameters in the modified embedded atom method (MEAM) developed by Baskes and coworkers. This report focuses on indium-solute and indium-vacancy interactions in FCC and BCC metals, for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison. Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities: (1) lattice parameters, formation enthalpies, and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and (2) dilute solution enthalpies in metals as predicted by Miedema’s semi-empirical model.

  16. 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

    Global sea levels are rising which is widely understood as a consequence of thermal expansion and melting of glaciers and land-based ice caps. Due to the lack of representation of ice-sheet dynamics in present-day physically-based climate models being unable to simulate observed sea level trends......, 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...

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

    DEFF Research Database (Denmark)

    Schmith, Torben; Johansen, Søren; Thejll, Peter

    Global sea levels are rising which is widely understood as a consequence of thermal expansion and melting of glaciers and land-based ice caps. Due to physically-based models being unable to simulate observed sea level trends, 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 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...

  18. 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.

  19. Skyshine method for photons:comparison between theoretical approach and numerical simulation by Monte Carlo method; Skyshine para fotons: comparacao entre abordagem teorica e simulacao numerica pelo metodo de Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Falcao, R.C.; Facure, A.; Santini, E.S. [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)]. E-mail: ross@cnen.gov.br; afsoares@cnen.gov.br; esantini@cnen.gov.br; Silva, A.X. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia. Programa de Engenharia Nuclear]. E-mail: ademir@com.ufrj.br

    2005-07-01

    The skyshine method is commonly used to compute the dose around radiotherapy facilities, when the roof shielding is projected considering that there will be no occupancy upstairs. In these cases, there will be no need to have the usual 1,5-2,0 m thick ceiling, and the construction costs can be considerably reduced. The semi-empirical expression commonly used to compute these doses show a poor agreement with the experimental dose measurements found in the literature. In this paper the MCNP code was used to simulate the transport of photons in some radiotherapy rooms, with shielding projects approved by the Brazilian Nuclear Energy Commission (CNEN), and whose roof shielding were designed according to the above-mentioned method. These simulations are then compared with the calculations presented in the shielding projects and a clear discrepancy is observed between both results. (author)

  20. 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.

  1. A simple fracture energy prediction method for fiber network based on its morphological features extracted by X-ray tomography

    International Nuclear Information System (INIS)

    Huang, Xiang; Wang, Qinghui; Zhou, Wei; Li, Jingrong

    2013-01-01

    The fracture behavior of a novel porous metal fiber sintered sheet (PMFSS) was predicted using a semi-empirical method combining the knowledge of its morphological characteristics and micro-mechanical responses. The morphological characteristics were systematically summarized based on the analysis of the topologically identical skeleton representation extracted from the X-ray tomography images. The analytical model firstly proposed by Tan et al. [1] was further modified according to the experimental observations from both tensile tests of single fibers and sintered fiber sheets, which built the coupling of single fiber segment and fiber network in terms of fracture energy using a simple prediction method. The efficacy of the prediction model was verified by comparing the predicted results to the experimental measurements. The prediction error that arose at high porosity was analyzed through fiber orientation distribution. Moreover, the tensile fracture process evolving from single fiber segments at micro-scale to the global mechanical performance was investigated

  2. Simulation of optical configurations and signal processing methods in Anger-type neutron-position scintillation detector

    International Nuclear Information System (INIS)

    Roche, C.T.; Strauss, M.G.; Brenner, R.

    1984-01-01

    The spatial linearity and resolution of Anger-type neutron-position scintillation detectors are studied using a semi-empirical model. Detector optics with either an air gap or optical grease between the scintillator and the dispersive light guide are considered. Three signal processing methods which truncate signals from PMT's distant from the scintillation are compared with the linear resistive weighting method. Air gap optics yields a 15% improvement in spatial resolution and 50% reduction in differential and integral nonlinearity relative to grease coupled optics, using linear processing. Using signal truncation instead of linear processing improves the resolution 15-20% for the air gap and 20-30% for the grease coupling case. Thus, the initial discrepancy in the resolution between the two optics nearly vanished, however the linearity of the grease coupled system is still significantly poorer

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

    International Nuclear Information System (INIS)

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

    1990-03-01

    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

  4. Semi-empirical device model for Cu{sub 2}ZnSn(S,Se){sub 4} solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B. [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States)

    2014-07-21

    We present a device model for the hydrazine processed kesterite Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V{sub OC}, J{sub SC}, FF, and efficiency under normal operating conditions, and temperature vs. V{sub OC}, sun intensity vs. V{sub OC}, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V{sub OC} data. These findings point to the importance of tail states in CZTSSe solar cells.

  5. 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

    Electronic systems are exposed to harsh environmental conditions such as high humidity in many applications. Moisture transfer into electronic enclosures and condensation can cause several problems as material degradation and corrosion. Therefore, it is important to control the moisture content...... and the relative humidity inside electronic enclosures. In this work, moisture transfer into a typical polycarbonate electronic enclosure with a cylindrical shape opening is studied. The effects of four influential parameters namely, initial relative humidity inside the enclosure, radius and length of the opening...... 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...

  6. Semi-empirical modelling for forest above ground biomass estimation using hybrid and fully PolSAR data

    Science.gov (United States)

    Tomar, Kiledar S.; Kumar, Shashi; Tolpekin, Valentyn A.; Joshi, Sushil K.

    2016-05-01

    Forests act as sink of carbon and as a result maintains carbon cycle in atmosphere. Deforestation leads to imbalance in global carbon cycle and changes in climate. Hence estimation of forest biophysical parameter like biomass becomes a necessity. PolSAR has the ability to discriminate the share of scattering element like surface, double bounce and volume scattering in a single SAR resolution cell. Studies have shown that volume scattering is a significant parameter for forest biophysical characterization which mainly occurred from vegetation due to randomly oriented structures. This random orientation of forest structure causes shift in orientation angle of polarization ellipse which ultimately disturbs the radar signature and shows overestimation of volume scattering and underestimation of double bounce scattering after decomposition of fully PolSAR data. Hybrid polarimetry has the advantage of zero POA shift due to rotational symmetry followed by the circular transmission of electromagnetic waves. The prime objective of this study was to extract the potential of Hybrid PolSAR and fully PolSAR data for AGB estimation using Extended Water Cloud model. Validation was performed using field biomass. The study site chosen was Barkot Forest, Uttarakhand, India. To obtain the decomposition components, m-alpha and Yamaguchi decomposition modelling for Hybrid and fully PolSAR data were implied respectively. The RGB composite image for both the decomposition techniques has generated. The contribution of all scattering from each plot for m-alpha and Yamaguchi decomposition modelling were extracted. The R2 value for modelled AGB and field biomass from Hybrid PolSAR and fully PolSAR data were found 0.5127 and 0.4625 respectively. The RMSE for Hybrid and fully PolSAR between modelled AGB and field biomass were 63.156 (t ha-1) and 73.424 (t ha-1) respectively. On the basis of RMSE and R2 value, this study suggests Hybrid PolSAR decomposition modelling to retrieve scattering element for AGB estimation from forest.

  7. Monte Carlo semi-empirical model for Si(Li) x-ray detector: Differences between nominal and fitted parameters

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Pino, N.; Padilla-Cabal, F.; Garcia-Alvarez, J. A.; Vazquez, L.; D' Alessandro, K.; Correa-Alfonso, C. M. [Departamento de Fisica Nuclear, Instituto Superior de Tecnologia y Ciencias Aplicadas (InSTEC) Ave. Salvador Allende y Luaces. Quinta de los Molinos. Habana 10600. A.P. 6163, La Habana (Cuba); Godoy, W.; Maidana, N. L.; Vanin, V. R. [Laboratorio do Acelerador Linear, Instituto de Fisica - Universidade de Sao Paulo Rua do Matao, Travessa R, 187, 05508-900, SP (Brazil)

    2013-05-06

    A detailed characterization of a X-ray Si(Li) detector was performed to obtain the energy dependence of efficiency in the photon energy range of 6.4 - 59.5 keV, which was measured and reproduced by Monte Carlo (MC) simulations. Significant discrepancies between MC and experimental values were found when the manufacturer parameters of the detector were used in the simulation. A complete Computerized Tomography (CT) detector scan allowed to find the correct crystal dimensions and position inside the capsule. The computed efficiencies with the resulting detector model differed with the measured values no more than 10% in most of the energy range.

  8. Parallel of semi-empirical results simulated by MCNP of X-ray spectra with a semiconductor

    International Nuclear Information System (INIS)

    Santos, L.R.; Vivolo, V.; Potiens, M.P.A.; Navarro, M.V.T.; Santos, W.S.

    2016-01-01

    The aim of this study was to use the MCNPX radiation transport code to simulate X-ray spectra generated by a constant voltage system in a CdTe semiconductor detector. As part of the validation process, we obtained a series of experimental spectra. Comparatively, in all cases there is a good correlation between the two spectra. There were no statistically significant differences between the experimental results with the simulated. (author)

  9. A Semi-Empirical Three-Dimensional Model of the Pneumatic Tyre Rolling over Arbitrarily Uneven Road Surfaces

    NARCIS (Netherlands)

    Schmeitz, A.J.C.

    2004-01-01

    Nowadays virtual prototyping tools play an important part in the development of vehicles. For studying the dynamics of a vehicle, complex vehicle models are required that are composed of several accurately modelled components. As the tyre constitutes the only contact between the vehicle and the road

  10. Steady-state solution of the semi-empirical diffusion equation for area sources. [air pollution studies

    Science.gov (United States)

    Lebedeff, S. A.; Hameed, S.

    1975-01-01

    The problem investigated can be solved exactly in a simple manner if the equations are written in terms of a similarity variable. The exact solution is used to explore two questions of interest in the modelling of urban air pollution, taking into account the distribution of surface concentration downwind of an area source and the distribution of concentration with height.

  11. 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.

  12. 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 , grain size of WC and mean free path in Co was obtained. It was found that the empirical formula fitted our measured hardness well. However, when used against results of other researchers, it did not reproduce them satisfactorily at values higher than...

  13. Strategy for magnetic resonance imaging of the head: results of a semi-empirical model. Part 1

    International Nuclear Information System (INIS)

    Droege, R.T.; Wiener, S.N.; Rzeszotarski, M.S.

    1984-01-01

    This paper is an introduction to lesion detection problems of MR. A mathematical model previously developed for normal anatomy has been extended to predict the appearance of any hypothetical lesion in magnetic (MR) images of the head. The model is applied to selected clinical images to demonstrate the loss of lesion visibility attributable to ''crossover'' and ''boundary effect.'' The model is also used to explain the origins of these problems, and to demonstrate that appropriate gray-scale manipulations can remedy these problems

  14. Behaviour of rare confined gases in a high-temperature ceramic matrix: modelling through semi-empirical approaches

    International Nuclear Information System (INIS)

    Arayro, Jack

    2015-01-01

    Uranium dioxide UO_2 is the standard fuel in nuclear pressurized water reactors (PWR). During the operation of the reactor the fuel pellets undergo thermal and mechanical stresses. For this reason it is very important to understand these thermomechanical properties of this system both in normal operation conditions and accidental situations (300 to 2000 K). During fission reactions of uranium, rare gases such as xenon are produced within the fuel. Due to their low solubility, these gases will either be released or form intra- and inter-granular bubbles inside the UO_2. The presence of these bubbles in the fuel has an impact on the thermomechanical properties of the latter. We focus in this thesis on the study of intragranular bubbles and their impact on the thermomechanical properties of UO_2, through modeling at the atomic scale. At this scale, intragranular bubbles take the shape of an octahedron, presenting mainly (111) and (100) facets. Given the complexity of the study of the stability of this octahedron, we have simplified the problem in order to study it in a more systematic way and to decouple the various effects. First, the stability of (100) and (111) extended surfaces of UO_2 and microstructural modifications generated by their relaxation were studied. In a second step, we determined adsorption isotherms of xenon on these relaxed surfaces, and compared them to the incorporation ones inside an empty box in order to isolate surface effects. A specific attention has been given to the microstructure of xenon in these systems. Finally, an analysis of the mechanical properties (pressure and stress profiles near by the surface) was achieved in order to get the pertinent quantities that will fed-up micromechanical models at higher scale. (author)

  15. Impact of oxide thickness on SEGR failure in vertical power MOSFETs: Development of a semi-empirical expression

    International Nuclear Information System (INIS)

    Titus, J.L.; Wheatley, C.F.; Burton, D.I.; Mouret, I.; Allenspach, M.; Brews, J.; Schrimpf, R.; Galloway, K.; Pease, R.L.

    1995-01-01

    This paper investigates the role that the gate oxide thickness (T ox ) plays on the gate and drain failure threshold voltages required to induce the onset of single-event gate rupture (SEGR). The impact of gate oxide thickness on SEGR is experimentally determined from vertical power metal-oxide semiconductor field-effect transistors (MOSFETs) having identical process and design parameters, except for the gate oxide thickness. Power MOSFETs from five variants were specially fabricated with nominal gate oxide thicknesses of 30, 50, 70, 100, and 150 nm. Devices from each variant were characterized to mono-energetic ion beams of Nickel, Bromine, Iodine, and Gold, Employing different bias conditions, failure thresholds for the onset of SEGR were determined for each oxide thickness. Applying these experimental test results, the previously published empirical expression is extended to include the effects of gate oxide thickness. In addition, observations of ion angle, temperature, cell geometry, channel conductivity, and curvature at high drain voltages are briefly discussed

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

    DEFF Research Database (Denmark)

    Christensen, A. S.; Svendsen, Casper Steinmann; Fedorov, D. G.

    2014-01-01

    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...

  17. 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)

  18. Modified Spectral Fatigue Methods for S-N Curves With MIL-HDBK-5J Coefficients

    Science.gov (United States)

    Irvine, Tom; Larsen, Curtis

    2016-01-01

    The rainflow method is used for counting fatigue cycles from a stress response time history, where the fatigue cycles are stress-reversals. The rainflow method allows the application of Palmgren-Miner's rule in order to assess the fatigue life of a structure subject to complex loading. The fatigue damage may also be calculated from a stress response power spectral density (PSD) using the semi-empirical Dirlik, Single Moment, Zhao-Baker and other spectral methods. These methods effectively assume that the PSD has a corresponding time history which is stationary with a normal distribution. This paper shows how the probability density function for rainflow stress cycles can be extracted from each of the spectral methods. This extraction allows for the application of the MIL-HDBK-5J fatigue coefficients in the cumulative damage summation. A numerical example is given in this paper for the stress response of a beam undergoing random base excitation, where the excitation is applied separately by a time history and by its corresponding PSD. The fatigue calculation is performed in the time domain, as well as in the frequency domain via the modified spectral methods. The result comparison shows that the modified spectral methods give comparable results to the time domain rainflow counting method.

  19. Application of the B.F.S. Method to Metallic Surfaces: Surface Alloys and Alloy Surfaces

    International Nuclear Information System (INIS)

    Bozzolo, Gullermo

    1997-01-01

    These notes introduce the BFS (Bozzolo-Ferrante-Smith) method for alloys, in the framework of what is available today in terms of computationally efficient and physically sound techniques for modeling of atomic systems. The BFS method belongs to the family of semi-empirical methods, which aim to balance scientific rigour with practical applications. The goal is to provide a tool that aids in the process of material analysis and development, supplementing the experimental work which by itself has limitations in terms of time, money, technology and human resources. One of the main advantages of the BFS method, basically tailored to assist in the problem of alloy design, is that it is easily applicable to the analysis of surface structure, with a satisfactory degree of accuracy. In these notes, first the role of semiempirical methods among the available tools for atomistic simulations is reviewed, followed by a description of the BFS method and a simple application in order to understand the operational procedure, and conclude reviewing some of the topics of current interest where techniques such as the BFS method play an important role in furthering the understanding os fundamental issues

  20. Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method

    National Research Council Canada - National Science Library

    Morrill, Jason

    2004-01-01

    A designer Quantitative Structure-Property Relationsbip (QSPR) based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical metbod was developed to predict the glass transition temperature (Tg...

  1. Aerodynamic optimization of wind turbine rotor using CFD/AD method

    Science.gov (United States)

    Cao, Jiufa; Zhu, Weijun; Wang, Tongguang; Ke, Shitang

    2018-05-01

    The current work describes a novel technique for wind turbine rotor optimization. The aerodynamic design and optimization of wind turbine rotor can be achieved with different methods, such as the semi-empirical engineering methods and more accurate computational fluid dynamic (CFD) method. The CFD method often provides more detailed aerodynamics features during the design process. However, high computational cost limits the application, especially for rotor optimization purpose. In this paper, a CFD-based actuator disc (AD) model is used to represent turbulent flow over a wind turbine rotor. The rotor is modeled as a permeable disc of equivalent area where the forces from the blades are distributed on the circular disc. The AD model is coupled with a Reynolds Averaged Navier-Stokes (RANS) solver such that the thrust and power are simulated. The design variables are the shape parameters comprising the chord, the twist and the relative thickness of the wind turbine rotor blade. The comparative aerodynamic performance is analyzed between the original and optimized reference wind turbine rotor. The results showed that the optimization framework can be effectively and accurately utilized in enhancing the aerodynamic performance of the wind turbine rotor.

  2. Study of the test method for prediction of air conditioning equipment seasonal performance

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, S.B.

    1980-05-01

    The test procedure, Method of Testing, Rating and Estimating the Seasonal Performance of Central Air-Conditioners and Heat Pumps Operating in the Cooling Mode, has been analyzed. The analysis of the test procedure incorporated two main functions: (1) to determine the validity of the test procedure; and (2) to determine if there are other alternate methods of obtaining the same results with less testing burden. Data were collected from industry and analyzed for any significant trends. Certain conclusions are drawn about the energy efficiency ratios, degradation coefficients and seasonal energy efficiency ratios. An error analysis was performed on the test procedure to determine the approximate amount of error when using this procedure. A semi-empirical model assuming a first order system response was developed to determine the factors that affect the part-load and cooling-load factors. The corresponding transient characteristics are then determined in terms of a single time constant. A thermostat demand cycle is used to determine the relationship between on-time and cycle-time. Recommendations are made regarding an alternate method being used to determine the seasonal energy efficiency ratio.

  3. A METHOD USING GNSS LH-REFLECTED SIGNALS FOR SOIL ROUGHNESS ESTIMATION

    Directory of Open Access Journals (Sweden)

    Y. Jia

    2018-04-01

    Full Text Available Global Navigation Satellite System Reflectometry (GNSS-R is based on the concept of receiving GPS signals reflected by the ground using a passive receiver. The receiver can be on the ground or installed on a small aircraft or UAV and collects the electromagnetic field scattered from the surface of the Earth. The received signals are then analyzed to determine the characteristics of the surface. Many research has been reported showing the capability of the GNSS-R technique. However, the roughness of the surface impacts the phase and amplitude of the received signals, which is still a worthwhile study. This paper presented a method can be used by GNSS-R to estimate the surface roughness. First, the data was calculated in the specular reflection with the assumption of a flat surface with different permittivity. Since the power reflectivity can be evaluated as the ratio of left-hand (LH reflected signal to the direct right-hand (RH signal. Then a semi-empirical roughness model was applied to the data for testing. The results showed the method can distinguish the water and the soil surface. The sensitivity of the parameters was also analyzed. It indicates this method for soil roughness estimation can be used by GNSS-R LH reflected signals. In the next step, several experiments need to be done for improving the model and exploring the way of the estimation.

  4. a Method Using Gnss Lh-Reflected Signals for Soil Roughness Estimation

    Science.gov (United States)

    Jia, Y.; Li, W.; Chen, Y.; Lv, H.; Pei, Y.

    2018-04-01

    Global Navigation Satellite System Reflectometry (GNSS-R) is based on the concept of receiving GPS signals reflected by the ground using a passive receiver. The receiver can be on the ground or installed on a small aircraft or UAV and collects the electromagnetic field scattered from the surface of the Earth. The received signals are then analyzed to determine the characteristics of the surface. Many research has been reported showing the capability of the GNSS-R technique. However, the roughness of the surface impacts the phase and amplitude of the received signals, which is still a worthwhile study. This paper presented a method can be used by GNSS-R to estimate the surface roughness. First, the data was calculated in the specular reflection with the assumption of a flat surface with different permittivity. Since the power reflectivity can be evaluated as the ratio of left-hand (LH) reflected signal to the direct right-hand (RH) signal. Then a semi-empirical roughness model was applied to the data for testing. The results showed the method can distinguish the water and the soil surface. The sensitivity of the parameters was also analyzed. It indicates this method for soil roughness estimation can be used by GNSS-R LH reflected signals. In the next step, several experiments need to be done for improving the model and exploring the way of the estimation.

  5. 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 searches. Fifty-three percent of the participants in the research also mentioned that the use of the combination of the two methods produced better results. For users, it is more appropriate to use a natural, language-based method, such as the visual method, in the 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.

  6. 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.

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

    International Nuclear Information System (INIS)

    Gherase, Mihai R; Fleming, David E B

    2011-01-01

    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 x 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. (note)

  9. 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.

  10. Linear-scaling quantum mechanical methods for excited states.

    Science.gov (United States)

    Yam, ChiYung; Zhang, Qing; Wang, Fan; Chen, GuanHua

    2012-05-21

    The poor scaling of many existing quantum mechanical methods with respect to the system size hinders their applications to large systems. In this tutorial review, we focus on latest research on linear-scaling or O(N) quantum mechanical methods for excited states. Based on the locality of quantum mechanical systems, O(N) quantum mechanical methods for excited states are comprised of two categories, the time-domain and frequency-domain methods. The former solves the dynamics of the electronic systems in real time while the latter involves direct evaluation of electronic response in the frequency-domain. The localized density matrix (LDM) method is the first and most mature linear-scaling quantum mechanical method for excited states. It has been implemented in time- and frequency-domains. The O(N) time-domain methods also include the approach that solves the time-dependent Kohn-Sham (TDKS) equation using the non-orthogonal localized molecular orbitals (NOLMOs). Besides the frequency-domain LDM method, other O(N) frequency-domain methods have been proposed and implemented at the first-principles level. Except one-dimensional or quasi-one-dimensional systems, the O(N) frequency-domain methods are often not applicable to resonant responses because of the convergence problem. For linear response, the most efficient O(N) first-principles method is found to be the LDM method with Chebyshev expansion for time integration. For off-resonant response (including nonlinear properties) at a specific frequency, the frequency-domain methods with iterative solvers are quite efficient and thus practical. For nonlinear response, both on-resonance and off-resonance, the time-domain methods can be used, however, as the time-domain first-principles methods are quite expensive, time-domain O(N) semi-empirical methods are often the practical choice. Compared to the O(N) frequency-domain methods, the O(N) time-domain methods for excited states are much more mature and numerically stable, and

  11. Optical properties of 1T and 2H phases of TaS2 and TaSe2

    Indian Academy of Sciences (India)

    10] have observed a phase transition to the H phase induced by a STM tip in ... Several semi-empirical band structure and ligand field models have been ... and Yoffe [12] have applied the semi-empirical tight binding (TB) method to calculate.

  12. 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.

  13. The study of redox mechanism of dobutamine at different pH media by electrochemical and in situ spectroelectrochemical methods

    International Nuclear Information System (INIS)

    Yang Gongjun; Xu Jingjuan; Chen Hongyuan

    2004-01-01

    Based on the comprehensive analyses of the experimental results of the electrochemical methods, in situ UV-Vis absorption spectra, in situ electron spin resonance (ESR), and attenuated total-internal reflection (ATR) as well as the calculation of UV-Vis absorption data by PM3 Semi-Empirical method, a reaction mechanism for the redox processes of dobutamine was presented. When the anodic sweep is carried out, dobutamine firstly undergoes a free radical reaction with one-electron and one-proton to form semi-quinone free radicals, which will continuously convert to its corresponding quinone form by further electrochemical oxidation reaction. The formed quinone cannot only undergo a cyclization process by chemical reaction to produce a new compound, which can be reduced at more negative potential, but also be reduced to form dobutamine again when subsequent cathodic sweep is followed. The cyclization rate is depended upon pH values, and it increases with the increase of pH. In neutral medium, the corresponding oxidation form of the cyclization reaction product is easy to convert to melanin

  14. Neutron shielding calculations in a proton therapy facility based on Monte Carlo simulations and analytical models: Criterion for selecting the method of choice

    International Nuclear Information System (INIS)

    Titt, U.; Newhauser, W. D.

    2005-01-01

    Proton therapy facilities are shielded to limit the amount of secondary radiation to which patients, occupational workers and members of the general public are exposed. The most commonly applied shielding design methods for proton therapy facilities comprise semi-empirical and analytical methods to estimate the neutron dose equivalent. This study compares the results of these methods with a detailed simulation of a proton therapy facility by using the Monte Carlo technique. A comparison of neutron dose equivalent values predicted by the various methods reveals the superior accuracy of the Monte Carlo predictions in locations where the calculations converge. However, the reliability of the overall shielding design increases if simulation results, for which solutions have not converged, e.g. owing to too few particle histories, can be excluded, and deterministic models are being used at these locations. Criteria to accept or reject Monte Carlo calculations in such complex structures are not well understood. An optimum rejection criterion would allow all converging solutions of Monte Carlo simulation to be taken into account, and reject all solutions with uncertainties larger than the design safety margins. In this study, the optimum rejection criterion of 10% was found. The mean ratio was 26, 62% of all receptor locations showed a ratio between 0.9 and 10, and 92% were between 1 and 100. (authors)

  15. Semi-Empirical Model of Toluene Transport in Polyethylene Membranes Based on the Data Using a New Type of Apparatus for Determining Gas Permeability, Diffusivity and Solubility

    Czech Academy of Sciences Publication Activity Database

    Setničková, Kateřina; Wagner, Zdeněk; Noble, R.; Uchytil, Petr

    2011-01-01

    Roč. 66, č. 22 (2011), s. 5566-5574 ISSN 0009-2509 R&D Projects: GA ČR GA104/09/1165; GA MŠk ME 889; GA ČR GCP106/10/J038 Institutional research plan: CEZ:AV0Z40720504 Keywords : mass transfer * diffusion * membrane s Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.431, year: 2011

  16. Derivation of a semi-empirical formula for the quantum efficiency of forward secondary electron emission from γ-irradiated metals. 2

    International Nuclear Information System (INIS)

    Nakamura, Masamoto; Katoh, Yoh

    1994-01-01

    An empirical formula for the quantum efficiency of electrons irradiated with 60 Co γ-rays was reported in a previous paper, but its physical meaning was not made clear. Then, a simple model was assumed, from which a formula for calculating the efficiency was theoretically derived. Some parameters in the formula were determined so that the calculated results might fit the experimental data. The above empirical formula was shown to be the same as the formula physically derived this time. Results from the semiempirical formula and experimental data for Al and Pb sample were in agreement within the limits of 5%. (author)

  17. Mass Spectrometric Study of Some Fluoroquinolone Drugs Using Electron Ionization and Chemical Ionization Techniques in Combination With Semi-Empirical Calculations

    International Nuclear Information System (INIS)

    Abd EL Kareem, M.S.M.

    2013-01-01

    A mass spectrometer of the type QMS (SSQ710) is used to record the electron ionization mass spectra of some 6-fluoroquinolones molecules, namely: Norfloxacin, Pefloxacin, Ciprofloxacin and Levofloxacin.While the chemical ionization mass spectra of these compounds are recorded using Thermo Finnigan TRACE DSQ GC/MS system.In EI mass spectra, the relative intensities for the molecular ions [M] +. of the studied compounds and the prominent fragment ions are reported and discussed. Furthermore, fragmentation patterns for the four compounds have been suggested and discussed and the most important fragmentation processes such as [M-CO 2 ] +. , [M-C 2 H 4 N] + and [M-CO 2 -C 2 H 4 N] + are investigated.On the other hand, the chemical ionization (CI) mass spectra of the compounds have been recorded using methane as the reagent gas. These spectra are discussed in terms of the structure of the compounds, with particular reference to their conventional electron ionization mass spectra. The protonated molecules [M + H] + are more relatively intense than [M] +. ions in the recorded EI mass spectra indicating higher stability in the case of [M + H] + .Also, fragmentation patterns for the four compounds have been suggested and discussed (using chemical ionization technique) and the most important fragmentation processes such as [MH-CO 2 ] +. , [MH-C 2 H 4 N] + and [MH-H 2 O] + are investigated.

  18. Corrigendum to "A semi-empirical airfoil stall noise model based on surface pressure measurements" [J. Sound Vib. 387 (2017) 127-162

    Science.gov (United States)

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

    2018-06-01

    In the above-mentioned paper, two model formulae were tuned to fit experimental data of surface pressure spectra measured in various wind tunnels. They correspond to high and low Reynolds number flow scalings, respectively. It turns out that there exist typographical errors in both formulae numbered (9) and (10) in the original paper. There, these formulae read:

  19. Investigation of excitation functions using new evaluated empirical and semi-empirical systematic for 14-15 MeV (n, t) reaction cross sections

    International Nuclear Information System (INIS)

    Tel, E.; Aydin, E. G.; Aydin, A.; Kaplan, A.

    2007-01-01

    The hybrid reactor is a combination of the fusion and fission processes. In the fusion-fission 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 is 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 the 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 section 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 formulas by fitting two parameter for (n,t) reactions were given. All calculated results have been compared with the experimental data. By using the new cross sections formulas (n,t) reactions the obtained results have been discussed and compared with the available experimental data

  20. Development of a semi-empirical convective heat transfer correlation based on thermodynamic and optical measurements in a spark ignition engine

    International Nuclear Information System (INIS)

    Irimescu, Adrian; Merola, Simona Silvia; Tornatore, Cinzia; Valentino, Gerardo

    2015-01-01

    Highlights: • A new convective heat transfer correlation was developed for spark ignition engines. • Measurements in an experimental optical power unit were used for validation. • Fuel effects were correctly modeled and verified with methane and hydrogen. • Results were compared to two other widely used correlations. • Calibration was found to be easier for the proposed model. - Abstract: Internal combustion engines are still the main technology for energy conversion in automotive transport and are set to remain the main choice of propulsion solutions for some time to come. Development and design of these power units in the quest for improved efficiency and reduced environmental impact is increasingly reliant on simulations in order to reduce costs. Therefore, continuous improvement of sub-models used for numerical investigation is required so that correct and pertinent results are obtained. Convective heat transfer is receiving much attention in this respect, especially as direct injection spark ignition (DISI) engines can feature abnormal combustion phenomena such as mega-knock, mainly driven by local hot spots in the combustion chamber, that can be extremely damaging as they cannot be mitigated with existing control procedures. As a result, thermal stratification is more and more investigated through both quasi-dimensional and more complex computational fluid dynamics (CFD) codes. Alternative fuels are also extensively studied, especially as their specific properties that are different from those of gasoline can make their application challenging, thus requiring further insight in order to identify suitable injection and ignition control strategies. A new convective heat transfer correlation was developed for application in quasi-dimensional models, with a more fundamental basis combined with the application of a flow field model; results were compared to existing and extensively used empirical equations. Assessments were based on in-cylinder pressure measurements performed on a DISI engine fueled with gasoline, combined with the evaluation of flame area through optical techniques. Crank angle resolved UV–visible chemiluminescence was used for the analysis of early stage flame development and cycle resolved acquisitions were employed in order to visualize the main combustion phase. The effect of engine speed, load, spark advance and air–fuel ratio was investigated. Thermodynamic and optical data were found to be well correlated when applying the proposed model that also features simpler calibration. Further validation was performed by using heat flux measurements on another experimental power unit fueled with methane and hydrogen.

  1. Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: A GPU-accelerated molecular dynamics software

    Science.gov (United States)

    Yang, Lin; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Travesset, Alex

    2018-04-01

    We present an implementation of EAM and FS interatomic potentials, which are widely used in simulating metallic systems, in HOOMD-blue, a software designed to perform classical molecular dynamics simulations using GPU accelerations. We first discuss the details of our implementation and then report extensive benchmark tests. We demonstrate that single-precision floating point operations efficiently implemented on GPUs can produce sufficient accuracy when compared against double-precision codes, as demonstrated in test simulations of calculations of the glass-transition temperature of Cu64.5Zr35.5, and pair correlation function g (r) of liquid Ni3Al. Our code scales well with the size of the simulating system on NVIDIA Tesla M40 and P100 GPUs. Compared with another popular software LAMMPS running on 32 cores of AMD Opteron 6220 processors, the GPU/CPU performance ratio can reach as high as 4.6. The source code can be accessed through the HOOMD-blue web page for free by any interested user.

  2. Scattering by nonspherical particles of size comparable to wavelength - A new semi-empirical theory and its application to tropospheric aerosols

    Science.gov (United States)

    Pollack, J. B.; Cuzzi, J. N.

    1980-01-01

    A semiempirical theory is developed which is based on simple physical principles and comparisons with laboratory measurements. The ultimate utility of this approach rests on its ability to successfully reproduce the observed single-scattering phase function for a wide variety of particle shapes, sizes and refractive indices. This approximate theory is developed for evaluating the interaction of randomly oriented, nonspherical particles with the total intensity component of electromagnetic radiation. Mie theory is used when the particle size parameter x (ratio of particle circumference to wavelength) is less than some upper bound x sub zero (about 5). For x greater than x sub zero, the interaction is divided into three components: diffraction, external reflection and transmission. The application of the theory is illustrated by considering the influence of the shape of tropospheric aerosols on their contribution to the earth's global albedo.

  3. SEMI-EMPIRICAL WHITE DWARF INITIAL-FINAL MASS RELATIONSHIPS: A THOROUGH ANALYSIS OF SYSTEMATIC UNCERTAINTIES DUE TO STELLAR EVOLUTION MODELS

    International Nuclear Information System (INIS)

    Salaris, Maurizio; Serenelli, Aldo; Weiss, Achim; Miller Bertolami, Marcelo

    2009-01-01

    Using the most recent results about white dwarfs (WDs) in ten open clusters, we revisit semiempirical estimates of the initial-final mass relation (IFMR) in star clusters, with emphasis on the use of stellar evolution models. We discuss the influence of these models on each step of the derivation. One intention of our work is to use consistent sets of calculations both for the isochrones and the WD cooling tracks. The second one is to derive the range of systematic errors arising from stellar evolution theory. This is achieved by using different sources for the stellar models and by varying physical assumptions and input data. We find that systematic errors, including the determination of the cluster age, are dominating the initial mass values, while observational uncertainties influence the final mass primarily. After having determined the systematic errors, the initial-final mass relation allows us finally to draw conclusions about the physics of the stellar models, in particular about convective overshooting.

  4. DOSE210, A Semi-empirical Model for Prediction of Organ Distribution and Radiation Doses from Long Term Exposure to 210Pb and 210Po

    International Nuclear Information System (INIS)

    Salmon, P.L.; Bondarenko, O.A.; Henshaw, D.L.

    1999-01-01

    The DOSE210 model is an internal dosimetric model for 210 Pb and 210 Po which is based on current ICRP generic models. It is constrained and validated by reference to up-to-date published biokinetic data for both nuclides. The model has been validated primarily in regard to the relation between levels of chronic lifetime intake and organ concentrations of 210 Pb and 210 Po. To this end some adjustments to current ICRP biokinetic parameters have been made. The most substantial changes have been made to bone surface biokinetics of 210 Pb and 210 Po to reflect recent experimental studies on the microdistribution and radioactive equilibrium of these nuclides in bone, as well as measurements in biopsied human red bone marrow. An important dosimetric prediction of DOSE210 is a substantially lower dose to skeletal tissues from internal 210 Pb and 210 Po than that predicted by the current ICRP model. The most significant dose component predicted from lifetime environmental exposure to 210 Pb and 210 Po is the alpha dose to liver and kidney in infancy. Recycling of historic intakes of 210 Pb in the adult, principally from bone, is calculated to account for 22% of 210 Pb present in the plasma. (author)

  5. A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase

    Directory of Open Access Journals (Sweden)

    James W. Gauld

    2011-10-01

    Full Text Available Saccharopine reductase from Magnaporthe grisea, an NADPH-containing enzyme in the α-aminoadipate pathway, catalyses the formation of saccharopine, a precursor to L-lysine, from the substrates glutamate and α-aminoadipate-δ-semialdehyde. Its catalytic mechanism has been investigated using quantum mechanics/molecular mechanics (QM/MM ONIOM-based approaches. In particular, the overall catalytic pathway has been elucidated and the effects of electron correlation and the anisotropic polar protein environment have been examined via the use of the ONIOM(HF/6-31G(d:AMBER94 and ONIOM(MP2/6-31G(d//HF/6-31G(d:AMBER94 methods within the mechanical embedding formulism and ONIOM(MP2/6-31G(d//HF/6-31G(d:AMBER94 and ONIOM(MP2/6-311G(d,p//HF/6-31G(d:AMBER94 within the electronic embedding formulism. The results of the present study suggest that saccharopine reductase utilises a substrate-assisted catalytic pathway in which acid/base groups within the cosubstrates themselves facilitate the mechanistically required proton transfers. Thus, the enzyme appears to act most likely by binding the three required reactant molecules glutamate, α-aminoadipate-δ-semialdehyde and NADPH in a manner and polar environment conducive to reaction.

  6. A method for sensible heat flux model parameterization based on radiometric surface temperature and environmental factors without involving the parameter KB-1

    Science.gov (United States)

    Zhuang, Qifeng; Wu, Bingfang; Yan, Nana; Zhu, Weiwei; Xing, Qiang

    2016-05-01

    Sensible heat flux is a key component of land-atmosphere interaction. In most parameterizations it is calculated with surface-air temperature differences and total aerodynamic resistance to heat transfer (Rae) that is related to the KB-1 parameter. Suitable values are hard to obtain since KB-1 is related both to canopy characteristics and environmental conditions. In this paper, a parameterize method for sensible heat flux over vegetated surfaces (maize field and grass land in the Heihe river basin of northwest China) was proposed based on the radiometric surface temperature, surface resistance (Rs) and vapor pressures (saturated and actual) at the surface and the atmosphere above the canopy. A biophysics-based surface resistance model was revised to compute surface resistance with several environmental factors. The total aerodynamic resistance to heat transfer is directly calculated by combining the biophysics-based surface resistance and vapor pressures. One merit of this method is that the calculation of KB-1 can be avoided. The method provides a new way to estimate sensible heat flux over vegetated surfaces and its performance compares well to the LAS measured sensible heat and other empirical or semi-empirical KB-1 based estimations.

  7. A Method for Improving Hotspot Directional Signatures in BRDF Models Used for MODIS

    Science.gov (United States)

    Jiao, Ziti; Schaaf, Crystal B.; Dong, Yadong; Roman, Miguel; Hill, Michael J.; Chen, Jing M.; Wang, Zhuosen; Zhang, Hu; Saenz, Edward; Poudyal, Rajesh; hide

    2016-01-01

    The semi-empirical, kernel-driven, linear RossThick-LiSparseReciprocal (RTLSR) Bidirectional Reflectance Distribution Function (BRDF) model is used to generate the routine MODIS BRDFAlbedo product due to its global applicability and the underlying physics. A challenge of this model in regard to surface reflectance anisotropy effects comes from its underestimation of the directional reflectance signatures near the Sun illumination direction; also known as the hotspot effect. In this study, a method has been developed for improving the ability of the RTLSR model to simulate the magnitude and width of the hotspot effect. The method corrects the volumetric scattering component of the RTLSR model using an exponential approximation of a physical hotspot kernel, which recreates the hotspot magnitude and width using two free parameters (C(sub 1) and C(sub 2), respectively). The approach allows one to reconstruct, with reasonable accuracy, the hotspot effect by adjusting or using the prior values of these two hotspot variables. Our results demonstrate that: (1) significant improvements in capturing hotspot effect can be made to this method by using the inverted hotspot parameters; (2) the reciprocal nature allow this method to be more adaptive for simulating the hotspot height and width with high accuracy, especially in cases where hotspot signatures are available; and (3) while the new approach is consistent with the heritage RTLSR model inversion used to estimate intrinsic narrowband and broadband albedos, it presents some differences for vegetation clumping index (CI) retrievals. With the hotspot-related model parameters determined a priori, this method offers improved performance for various ecological remote sensing applications; including the estimation of canopy structure parameters.

  8. 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) .

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

    International Nuclear Information System (INIS)

    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

  10. Comparison of the lifting-line free vortex wake method and the blade-element-momentum theory regarding the simulated loads of multi-MW wind turbines

    International Nuclear Information System (INIS)

    Hauptmann, S; Bülk, M; Cheng, P W; Schön, L; Erbslöh, S; Boorsma, K; Grasso, F; Kühn, M

    2014-01-01

    Design load simulations for wind turbines are traditionally based on the blade- element-momentum theory (BEM). The BEM approach is derived from a simplified representation of the rotor aerodynamics and several semi-empirical correction models. A more sophisticated approach to account for the complex flow phenomena on wind turbine rotors can be found in the lifting-line free vortex wake method. This approach is based on a more physics based representation, especially for global flow effects. This theory relies on empirical correction models only for the local flow effects, which are associated with the boundary layer of the rotor blades. In this paper the lifting-line free vortex wake method is compared to a state- of-the-art BEM formulation with regard to aerodynamic and aeroelastic load simulations of the 5MW UpWind reference wind turbine. Different aerodynamic load situations as well as standardised design load cases that are sensitive to the aeroelastic modelling are evaluated in detail. This benchmark makes use of the AeroModule developed by ECN, which has been coupled to the multibody simulation code SIMPACK

  11. Comparison of the lifting-line free vortex wake method and the blade-element-momentum theory regarding the simulated loads of multi-MW wind turbines

    Science.gov (United States)

    Hauptmann, S.; Bülk, M.; Schön, L.; Erbslöh, S.; Boorsma, K.; Grasso, F.; Kühn, M.; Cheng, P. W.

    2014-12-01

    Design load simulations for wind turbines are traditionally based on the blade- element-momentum theory (BEM). The BEM approach is derived from a simplified representation of the rotor aerodynamics and several semi-empirical correction models. A more sophisticated approach to account for the complex flow phenomena on wind turbine rotors can be found in the lifting-line free vortex wake method. This approach is based on a more physics based representation, especially for global flow effects. This theory relies on empirical correction models only for the local flow effects, which are associated with the boundary layer of the rotor blades. In this paper the lifting-line free vortex wake method is compared to a state- of-the-art BEM formulation with regard to aerodynamic and aeroelastic load simulations of the 5MW UpWind reference wind turbine. Different aerodynamic load situations as well as standardised design load cases that are sensitive to the aeroelastic modelling are evaluated in detail. This benchmark makes use of the AeroModule developed by ECN, which has been coupled to the multibody simulation code SIMPACK.

  12. Effect of life-skills Training on Social Anxiety Symptoms and Stress Coping Methods in Teens in Families Support with Welfare Organization

    Directory of Open Access Journals (Sweden)

    M. Hassanvand Amouzadeh

    2015-06-01

    Full Text Available The aim of this study was to investigate the effect of life-skills training on social anxiety symptoms and stress coping methods in teens with social anxiety that are supported by welfare department. The research method was semi-empirical with two group's pretest-posttest design. The subjects of this study were socially anxious teens in families supported by welfare organization in Darreh shahr town. So, after first administration of Social Phobia Inventory (SPIN, 30 persons with highest scores were selected and randomly assigned in to an experimental group (15 persons and a control group (15 persons. The experimental group received “life-skills” training through thirteen two hour sessions twice a week. During this period no intervention was given to the control group. The instrument for this study, social phobia inventory Conver and etal (2000 (SPIN and parker & ender questionnaire of coping with stress (1991 were administered at the pretest and post-test stage to all participations. The result of multiple covariance analysis indicated that “life-skills” training significantly decreased the amount of social anxiety, emotion-based coping and evasion-based coping and so significant increase in the scores of problem-based coping in the experimental group as compared the control group (p=0.0001. The result of the study revealed that “life-skills” training could be used as a useful intervention for teens in families that are supported by welfare organization.

  13. 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

  14. Preliminary Groundwater Simulations To Compare Different Reconstruction Methods of 3-d Alluvial Heterogeneity

    Science.gov (United States)

    Teles, V.; de Marsily, G.; Delay, F.; Perrier, E.

    Alluvial floodplains are extremely heterogeneous aquifers, whose three-dimensional structures are quite difficult to model. In general, when representing such structures, the medium heterogeneity is modeled with classical geostatistical or Boolean meth- ods. Another approach, still in its infancy, is called the genetic method because it simulates the generation of the medium by reproducing sedimentary processes. We developed a new genetic model to obtain a realistic three-dimensional image of allu- vial media. It does not simulate the hydrodynamics of sedimentation but uses semi- empirical and statistical rules to roughly reproduce fluvial deposition and erosion. The main processes, either at the stream scale or at the plain scale, are modeled by simple rules applied to "sediment" entities or to conceptual "erosion" entities. The model was applied to a several kilometer long portion of the Aube River floodplain (France) and reproduced the deposition and erosion cycles that occurred during the inferred climate periods (15 000 BP to present). A three-dimensional image of the aquifer was gener- ated, by extrapolating the two-dimensional information collected on a cross-section of the floodplain. Unlike geostatistical methods, this extrapolation does not use a statis- tical spatial analysis of the data, but a genetic analysis, which leads to a more realistic structure. Groundwater flow and transport simulations in the alluvium were carried out with a three-dimensional flow code or simulator (MODFLOW), using different rep- resentations of the alluvial reservoir of the Aube River floodplain: first an equivalent homogeneous medium, and then different heterogeneous media built either with the traditional geostatistical approach simulating the permeability distribution, or with the new genetic model presented here simulating sediment facies. In the latter case, each deposited entity of a given lithology was assigned a constant hydraulic conductivity value. Results of these

  15. 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

  16. On the Reliability of Source Time Functions Estimated Using Empirical Green's Function Methods

    Science.gov (United States)

    Gallegos, A. C.; Xie, J.; Suarez Salas, L.

    2017-12-01

    The Empirical Green's Function (EGF) method (Hartzell, 1978) has been widely used to extract source time functions (STFs). In this method, seismograms generated by collocated events with different magnitudes are deconvolved. Under a fundamental assumption that the STF of the small event is a delta function, the deconvolved Relative Source Time Function (RSTF) yields the large event's STF. While this assumption can be empirically justified by examination of differences in event size and frequency content of the seismograms, there can be a lack of rigorous justification of the assumption. In practice, a small event might have a finite duration when the RSTF is retrieved and interpreted as the large event STF with a bias. In this study, we rigorously analyze this bias using synthetic waveforms generated by convolving a realistic Green's function waveform with pairs of finite-duration triangular or parabolic STFs. The RSTFs are found using a time-domain based matrix deconvolution. We find when the STFs of smaller events are finite, the RSTFs are a series of narrow non-physical spikes. Interpreting these RSTFs as a series of high-frequency source radiations would be very misleading. The only reliable and unambiguous information we can retrieve from these RSTFs is the difference in durations and the moment ratio of the two STFs. We can apply a Tikhonov smoothing to obtain a single-pulse RSTF, but its duration is dependent on the choice of weighting, which may be subjective. We then test the Multi-Channel Deconvolution (MCD) method (Plourde & Bostock, 2017) which assumes that both STFs have finite durations to be solved for. A concern about the MCD method is that the number of unknown parameters is larger, which would tend to make the problem rank-deficient. Because the kernel matrix is dependent on the STFs to be solved for under a positivity constraint, we can only estimate the rank-deficiency with a semi-empirical approach. Based on the results so far, we find that the

  17. Numerical methods to calculate solar radiation, validation through a new Graphic User Interface design

    International Nuclear Information System (INIS)

    Mesri, Mokhtaria

    2015-01-01

    Highlights: • Rare measuring networks in the developing world due to technical and fiscal reasons. • Insufficient attention is paid regarding to tools for solar energy systems design. • The new interface offers solutions to the insisting need for innovative decisions. • Comprehensive comparative studies are conducted using experimental measurements. • Results are with attractive margins of error in accordance with experimental data. - Abstract: The present paper is basically devoted to the estimation of solar radiation in order to provide data on the situation of solar applications in a given site; it also aims at contributing to the performance improvement of solar energy systems. I aim to show and evaluate the performance of the most appropriate models used to recover solar components at ground level, via confronting meteorological techniques to selected semi empirical methods. I have adopted an innovative approach to testing the theory through numerical simulation by providing a friendly user ergonomic Graphic User Interface ‘GUI’, carefully designed and that principally makes use of a large range of models for the calculation of solar components. In this article I may consider three numerical models namely: Lacis and Hansen, Atwater and Ball and Lui and Jordon, which are used here to elucidate the performance of such methods facing meteorological models such as those of Angstrom, Garg and Coppolino. I debate the advantages of these latest methods, and I argue that they are of big importance because the main variable that is used is sunshine duration. Some of them involve the water content in the atmosphere, a particularly important parameter which strongly absorbs solar radiation in the infrared region. They are also perfectly suited for locations where solar irradiance is not being measured by all hydrometeorological stations, and where only meteorological data are collected. I want to complete this paper by demonstrating the efficiency of the

  18. Modeling plant density and ponding water effects on flooded rice evapotranspiration and crop coefficients: critical discussion about the concepts used in current methods

    Science.gov (United States)

    Aschonitis, Vassilis; Diamantopoulou, Maria; Papamichail, Dimitris

    2018-05-01

    The aim of the study is to propose new modeling approaches for daily estimations of crop coefficient K c for flooded rice ( Oryza sativa L., ssp. indica) under various plant densities. Non-linear regression (NLR) and artificial neural networks (ANN) were used to predict K c based on leaf area index LAI, crop height, wind speed, water albedo, and ponding water depth. Two years of evapotranspiration ET c measurements from lysimeters located in a Mediterranean environment were used in this study. The NLR approach combines bootstrapping and Bayesian sensitivity analysis based on a semi-empirical formula. This approach provided significant information about the hidden role of the same predictor variables in the Levenberg-Marquardt ANN approach, which improved K c predictions. Relationships of production versus ET c were also built and verified by data obtained from Australia. The results of the study showed that the daily K c values, under extremely high plant densities (e.g., for LAI max > 10), can reach extremely high values ( K c > 3) during the reproductive stage. Justifications given in the discussion question both the K c values given by FAO and the energy budget approaches, which assume that ET c cannot exceed a specific threshold defined by the net radiation. These approaches can no longer explain the continuous increase of global rice yields (currently are more than double in comparison to the 1960s) due to the improvement of cultivars and agriculture intensification. The study suggests that the safest method to verify predefined or modeled K c values is through preconstructed relationships of production versus ET c using field measurements.

  19. A Method for Estimating the Aerodynamic Roughness Length with NDVI and BRDF Signatures Using Multi-Temporal Proba-V Data

    Directory of Open Access Journals (Sweden)

    Mingzhao Yu

    2016-12-01

    Full Text Available Aerodynamic roughness length is an important parameter for surface fluxes estimates. This paper developed an innovative method for estimation of aerodynamic roughness length (z0m over farmland with a new vegetation index, the Hot-darkspot Vegetation Index (HDVI. To obtain this new index, the normalized-difference hot-darkspot index (NDHD is introduced using a semi-empirical, kernel-driven bidirectional reflectance model with multi-temporal Proba-V 300-m top-of-canopy (TOC reflectance products. A linear relationship between HDVI and z0m was found during the crop growth period. Wind profiles data from two field automatic weather station (AWS were used to calibrate the model: one site is in Guantao County in Hai Basin, in which double-cropping systems and crop rotations with summer maize and winter wheat are implemented; the other is in the middle reach of the Heihe River Basin from the Heihe Watershed Allied Telemetry Experimental Research (HiWATER project, with the main crop of spring maize. The iterative algorithm based on Monin–Obukhov similarity theory is employed to calculate the field z0m from time series. Results show that the relationship between HDVI and z0m is more pronounced than that between NDVI and z0m for spring maize at Yingke site, with an R2 value that improved from 0.636 to 0.772. At Guantao site, HDVI also exhibits better performance than NDVI, with R2 increasing from 0.630 to 0.793 for summer maize and from 0.764 to 0.790 for winter wheat. HDVI can capture the impacts of crop residue on z0m, whereas NDVI cannot.

  20. 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.

  1. A practical method to calculate head scatter factors in wedged rectangular and irregular MLC shaped beams for external and internal wedges

    International Nuclear Information System (INIS)

    Georg, Dietmar; Olofsson, Joergen; Kuenzler, Thomas; Aiginger, Hannes; Karlsson, Mikael

    2004-01-01

    Factor based methods for absorbed dose or monitor unit calculations are often based on separate data sets for open and wedged beams. The determination of basic beam parameters can be rather time consuming, unless equivalent square methods are applied. When considering irregular wedged beams shaped with a multileaf collimator, parametrization methods for dosimetric quantities, e.g. output ratios or wedge factors as a function of field size and shape, become even more important. A practical method is presented to derive wedged output ratios in air (S c,w ) for any rectangular field and for any irregular MLC shaped beam. This method was based on open field output ratios in air (S c ) for a field with the same collimator setting, and a relation f w between S c,w and S c . The relation f w can be determined from measured output ratios in air for a few open and wedged fields including the maximum wedged field size. The function f w and its parametrization were dependent on wedge angle and treatment head design, i.e. they were different for internal and external wedges. The proposed method was tested for rectangular wedged fields on three accelerators with internal wedges (GE, Elekta, BBC) and two accelerators with external wedges (Varian). For symmetric regular beams the average deviation between calculated and measured S c,w /S c ratios was 0.3% for external wedges and about 0.6% for internal wedges. Maximum deviations of 1.8% were obtained for elongated rectangular fields on the GE and ELEKTA linacs with an internal wedge. The same accuracy was achieved for irregular MLC shaped wedged beams on the accelerators with MLC and internal wedges (GE and Elekta), with an average deviation <1% for the fields tested. The proposed method to determine output ratios in air for wedged beams from output ratios of open beams, combined with equivalent square approaches, can be easily integrated in empirical or semi-empirical methods for monitor unit calculations

  2. Parallel of semi-empirical results simulated by MCNP of X-ray spectra with a semiconductor; Paralelo de resultado semi- empiricos simulados por MCNPX de espectros de raios-X com um semicondutor

    Energy Technology Data Exchange (ETDEWEB)

    Santos, L.R.; Vivolo, V.; Potiens, M.P.A., E-mail: dossantos.lucasrodrigues@gmail.com [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Navarro, M.V.T.; Santos, W.S. [Universidade Federal de Uberlandia (INFIS/UFU), MG (Brazil). Instituto de Fisica

    2016-07-01

    The aim of this study was to use the MCNPX radiation transport code to simulate X-ray spectra generated by a constant voltage system in a CdTe semiconductor detector. As part of the validation process, we obtained a series of experimental spectra. Comparatively, in all cases there is a good correlation between the two spectra. There were no statistically significant differences between the experimental results with the simulated. (author)

  3. 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

  4. Distillation methods

    International Nuclear Information System (INIS)

    Konecny, C.

    1975-01-01

    Two main methods of separation using the distillation method are given and evaluated, namely evaporation and distillation in carrier gas flow. Two basic apparatus are described for illustrating the methods used. The use of the distillation method in radiochemistry is documented by a number of examples of the separation of elements in elemental state, volatile halogenides and oxides. Tables give a survey of distillation methods used for the separation of the individual elements and give conditions under which this separation takes place. The suitability of the use of distillation methods in radiochemistry is discussed with regard to other separation methods. (L.K.)

  5. 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.

  6. galerkin's methods

    African Journals Online (AJOL)

    user

    The assumed deflection shapes used in the approximate methods such as in the Galerkin's method were normally ... to direct compressive forces Nx, was derived by Navier. [3]. ..... tend to give higher frequency and stiffness, as well as.

  7. A Multi-Scale Computational Study on the Mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic)

    OpenAIRE

    Ion, Bogdan; Kazim, Erum; Gauld, James

    2014-01-01

    Nicotinamidase (Nic) is a key zinc-dependent enzyme in NAD metabolism that catalyzes the hydrolysis of nicotinamide to give nicotinic acid. A multi-scale computational approach has been used to investigate the catalytic mechanism, substrate binding and roles of active site residues of Nic from Streptococcus pneumoniae (SpNic). In particular, density functional theory (DFT), molecular dynamics (MD) and ONIOM quantum mechanics/molecular mechanics (QM/MM) methods have been employed. The o...

  8. Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study.

    Science.gov (United States)

    Senthilnathan, Dhurairajan; Kalaiselvan, Anbarasan; Venuvanalingam, Ponnambalam

    2013-01-01

    Azinomycin B--a well-known antitumor drug--forms cross-links with DNA through alkylation of purine bases and blocks tumor cell growth. This reaction has been modeled using the ONIOM (B3LYP/6-31+g(d):UFF) method to understand the mechanism and sequence selectivity. ONIOM results have been checked for reliability by comparing them with full quantum mechanics calculations for selected paths. Calculations reveal that, among the purine bases, guanine is more reactive and is alkylated by aziridine ring through the C10 position, followed by alkylation of the epoxide ring through the C21 position of Azinomycin B. While the mono alkylation is controlled kinetically, bis-alkylation is controlled thermodynamically. Solvent effects were included using polarized-continuum-model calculations and no significant change from gas phase results was observed.

  9. 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.

  10. Mining Method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Young Shik; Lee, Kyung Woon; Kim, Oak Hwan; Kim, Dae Kyung [Korea Institute of Geology Mining and Materials, Taejon (Korea, Republic of)

    1996-12-01

    The reducing coal market has been enforcing the coal industry to make exceptional rationalization and restructuring efforts since the end of the eighties. To the competition from crude oil and natural gas has been added the growing pressure from rising wages and rising production cost as the workings get deeper. To improve the competitive position of the coal mines against oil and gas through cost reduction, studies to improve mining system have been carried out. To find fields requiring improvements most, the technologies using in Tae Bak Colliery which was selected one of long running mines were investigated and analyzed. The mining method appeared the field needing improvements most to reduce the production cost. The present method, so-called inseam roadway caving method presently is using to extract the steep and thick seam. However, this method has several drawbacks. To solve the problems, two mining methods are suggested for a long term and short term method respectively. Inseam roadway caving method with long-hole blasting method is a variety of the present inseam roadway caving method modified by replacing timber sets with steel arch sets and the shovel loaders with chain conveyors. And long hole blasting is introduced to promote caving. And pillar caving method with chock supports method uses chock supports setting in the cross-cut from the hanging wall to the footwall. Two single chain conveyors are needed. One is installed in front of chock supports to clear coal from the cutting face. The other is installed behind the supports to transport caved coal from behind. This method is superior to the previous one in terms of safety from water-inrushes, production rate and productivity. The only drawback is that it needs more investment. (author). 14 tabs., 34 figs.

  11. 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....

  12. Discipline methods

    OpenAIRE

    Maria Kikila; Ioannis Koutelekos

    2012-01-01

    Child discipline is one of the most important elements of successful parenting. As discipline is defined the process that help children to learn appropriate behaviors and make good choices. Aim: The aim of the present study was to review the literature about the discipline methods. The method οf this study included bibliography research from both the review and the research literature, mainly in the pubmed data base which referred to the discipline methods. Results: In the literature it is ci...

  13. Maintenance methods

    International Nuclear Information System (INIS)

    Sanchis, H.; Aucher, P.

    1990-01-01

    The maintenance method applied at the Hague is summarized. The method was developed in order to solve problems relating to: the different specialist fields, the need for homogeneity in the maintenance work, the equipment diversity, the increase of the materials used at the Hague's new facilities. The aim of the method is to create a knowhow formalism, to facilitate maintenance, to ensure the running of the operations and to improve the estimation of the maintenance cost. One of the method's difficulties is the demonstration of the profitability of the maintenance operations [fr

  14. Spectroscopic methods

    International Nuclear Information System (INIS)

    Ivanovich, M.; Murray, A.

    1992-01-01

    The principles involved in the interaction of nuclear radiation with matter are described, as are the principles behind methods of radiation detection. Different types of radiation detectors are described and methods of detection such as alpha, beta and gamma spectroscopy, neutron activation analysis are presented. Details are given of measurements of uranium-series disequilibria. (UK)

  15. Method Mixins

    DEFF Research Database (Denmark)

    Ernst, Erik

    2002-01-01

    . Method mixins use shared name spaces to transfer information between caller and callee, as opposed to traditional invocation which uses parameters and returned results. This relieves a caller from dependencies on the callee, and it allows direct transfer of information further down the call stack, e......The procedure call mechanism has conquered the world of programming, with object-oriented method invocation being a procedure call in context of an object. This paper presents an alternative, method mixin invocations, that is optimized for flexible creation of composite behavior, where traditional...

  16. Method Mixins

    DEFF Research Database (Denmark)

    Ernst, Erik

    2002-01-01

    invocation is optimized for as-is reuse of existing behavior. Tight coupling reduces flexibility, and traditional invocation tightly couples transfer of information and transfer of control. Method mixins decouple these two kinds of transfer, thereby opening the doors for new kinds of abstraction and reuse......The procedure call mechanism has conquered the world of programming, with object-oriented method invocation being a procedure call in context of an object. This paper presents an alternative, method mixin invocations, that is optimized for flexible creation of composite behavior, where traditional....... Method mixins use shared name spaces to transfer information between caller and callee, as opposed to traditional invocation which uses parameters and returned results. This relieves a caller from dependencies on the callee, and it allows direct transfer of information further down the call stack, e...

  17. 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....

  18. Method Mixins

    DEFF Research Database (Denmark)

    Ernst, Erik

    2005-01-01

    The world of programming has been conquered by the procedure call mechanism, including object-oriented method invocation which is a procedure call in context of an object. This paper presents an alternative, method mixin invocations, that is optimized for flexible creation of composite behavior, ...... the call stack, e.g., to a callee's callee. The mechanism has been implemented in the programming language gbeta. Variants of the mechanism could be added to almost any imperative programming language.......The world of programming has been conquered by the procedure call mechanism, including object-oriented method invocation which is a procedure call in context of an object. This paper presents an alternative, method mixin invocations, that is optimized for flexible creation of composite behavior...

  19. Ensemble Methods

    Science.gov (United States)

    Re, Matteo; Valentini, Giorgio

    2012-03-01

    Ensemble methods are statistical and computational learning procedures reminiscent of the human social learning behavior of seeking several opinions before making any crucial decision. The idea of combining the opinions of different "experts" to obtain an overall “ensemble” decision is rooted in our culture at least from the classical age of ancient Greece, and it has been formalized during the Enlightenment with the Condorcet Jury Theorem[45]), which proved that the judgment of a committee is superior to those of individuals, provided the individuals have reasonable competence. Ensembles are sets of learning machines that combine in some way their decisions, or their learning algorithms, or different views of data, or other specific characteristics to obtain more reliable and more accurate predictions in supervised and unsupervised learning problems [48,116]. A simple example is represented by the majority vote ensemble, by which the decisions of different learning machines are combined, and the class that receives the majority of “votes” (i.e., the class predicted by the majority of the learning machines) is the class predicted by the overall ensemble [158]. In the literature, a plethora of terms other than ensembles has been used, such as fusion, combination, aggregation, and committee, to indicate sets of learning machines that work together to solve a machine learning problem [19,40,56,66,99,108,123], but in this chapter we maintain the term ensemble in its widest meaning, in order to include the whole range of combination methods. Nowadays, ensemble methods represent one of the main current research lines in machine learning [48,116], and the interest of the research community on ensemble methods is witnessed by conferences and workshops specifically devoted to ensembles, first of all the multiple classifier systems (MCS) conference organized by Roli, Kittler, Windeatt, and other researchers of this area [14,62,85,149,173]. Several theories have been

  20. 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

  1. Method Mixins

    DEFF Research Database (Denmark)

    Ernst, Erik

    2005-01-01

    The world of programming has been conquered by the procedure call mechanism, including object-oriented method invocation which is a procedure call in context of an object. This paper presents an alternative, method mixin invocations, that is optimized for flexible creation of composite behavior...... of abstraction and reuse. Method mixins use shared name spaces to transfer information between caller and callee, as opposed to traditional invocation which uses parameters and returned results. This relieves the caller from dependencies on the callee, and it allows direct transfer of information further down...... the call stack, e.g., to a callee's callee. The mechanism has been implemented in the programming language gbeta. Variants of the mechanism could be added to almost any imperative programming language....

  2. Concentration Dependences of the Surface Tension and Density of Solutions of Acetone-Ethanol-Water Systems at 293 K

    Science.gov (United States)

    Dadashev, R. Kh.; Dzhambulatov, R. S.; Mezhidov, V. Kh.; Elimkhanov, D. Z.

    2018-05-01

    Concentration dependences of the surface tension and density of solutions of three-component acetone-ethanol-water systems and the bounding binary systems at 273 K are studied. The molar volume, adsorption, and composition of surface layers are calculated. Experimental data and calculations show that three-component solutions are close to ideal ones. The surface tensions of these solutions are calculated using semi-empirical and theoretical equations. Theoretical equations qualitatively convey the concentration dependence of surface tension. A semi-empirical method based on the Köhler equation allows us to predict the concentration dependence of surface tension within the experimental error.

  3. 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

  4. 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

  5. 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.

  6. 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

  7. Chromatographic methods

    International Nuclear Information System (INIS)

    Marhol, M.; Stary, J.

    1975-01-01

    The characteristics are given of chromatographic separation and the methods are listed. Methods and data on materials used in partition, adsorption, precipitation and ion exchange chromatography are listed and conditions are described under which ion partition takes place. Special attention is devoted to ion exchange chromatography where tables are given to show the course of values of the partition coefficients of different ions in dependence on the concentration of agents and the course of equilibrium sorptions on different materials in dependence on the solution pH. A theoretical analysis is given and the properties of the most widely used ion exchangers are listed. Experimental conditions and apparatus used for each type of chromatography are listed. (L.K.)

  8. 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.

  9. Sampling methods

    International Nuclear Information System (INIS)

    Loughran, R.J.; Wallbrink, P.J.; Walling, D.E.; Appleby, P.G.

    2002-01-01

    Methods for the collection of soil samples to determine levels of 137 Cs and other fallout radionuclides, such as excess 210 Pb and 7 Be, will depend on the purposes (aims) of the project, site and soil characteristics, analytical capacity, the total number of samples that can be analysed and the sample mass required. The latter two will depend partly on detector type and capabilities. A variety of field methods have been developed for different field conditions and circumstances over the past twenty years, many of them inherited or adapted from soil science and sedimentology. The use of them inherited or adapted from soil science and sedimentology. The use of 137 Cs in erosion studies has been widely developed, while the application of fallout 210 Pb and 7 Be is still developing. Although it is possible to measure these nuclides simultaneously, it is common for experiments to designed around the use of 137 Cs along. Caesium studies typically involve comparison of the inventories found at eroded or sedimentation sites with that of a 'reference' site. An accurate characterization of the depth distribution of these fallout nuclides is often required in order to apply and/or calibrate the conversion models. However, depending on the tracer involved, the depth distribution, and thus the sampling resolution required to define it, differs. For example, a depth resolution of 1 cm is often adequate when using 137 Cs. However, fallout 210 Pb and 7 Be commonly has very strong surface maxima that decrease exponentially with depth, and fine depth increments are required at or close to the soil surface. Consequently, different depth incremental sampling methods are required when using different fallout radionuclides. Geomorphic investigations also frequently require determination of the depth-distribution of fallout nuclides on slopes and depositional sites as well as their total inventories

  10. Decontaminating method

    International Nuclear Information System (INIS)

    Furukawa, Toshiharu; Shibuya, Kiichiro.

    1985-01-01

    Purpose: To provide a method of eliminating radioactive contaminations capable of ease treatment for decontaminated liquid wastes and grinding materials. Method: Those organic grinding materials such as fine wall nuts shell pieces cause no secondary contaminations since they are softer as compared with inorganic grinding materials, less pulverizable upon collision against the surface to be treated, being capable of reusing and producing no fine scattering powder. In addition, they can be treated by burning. The organic grinding material and water are sprayed by a nozzle to the surface to be treated, and decontaminated liquid wastes are separated into solid components mainly composed of organic grinding materials and liquid components mainly composed of water by filtering. The thus separated solid components are recovered in a storage tank for reuse as the grinding material and, after repeating use, subjected to burning treatment. While on the other hand, water is recovered into a storage tank and, after repeating use, purified by passing through an ion exchange resin-packed column and decontaminated to discharge. (Horiuchi, T.)

  11. 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.

  12. 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.

  13. Radiochemical methods

    International Nuclear Information System (INIS)

    Geary, W.J.

    1986-01-01

    This little volume is one of an extended series of basic textbooks on analytical chemistry produced by the Analytical Chemistry by Open Learning project in the UK. Prefatory sections explain its mission, and how to use the Open Learning format. Seventeen specific sections organized into five chaptrs begin with a general discussion of nuclear properties, types, and laws of nuclear decay and proceeds to specific discussions of three published papers (reproduced in their entirety) giving examples of radiochemical methods which were discussed in the previous chapter. Each section begins with an overview, contains one or more practical problems (called self-assessment questions or SAQ's), and concludes with a summary and a list of objectives for the student. Following the main body are answers to the SAQ's, and several tables of physical constants, SI prefixes, etc. A periodic table graces the inside back cover

  14. Moment methods and Lanczos methods

    International Nuclear Information System (INIS)

    Whitehead, R.R.

    1980-01-01

    In contrast to many of the speakers at this conference I am less interested in average properties of nuclei than in detailed spectroscopy. I will try to show, however, that the two are very closely connected and that shell-model calculations may be used to give a great deal of information not normally associated with the shell-model. It has been demonstrated clearly to us that the level spacing fluctuations in nuclear spectra convey very little physical information. This is true when the fluctuations are averaged over the entire spectrum but not if one's interest is in the lowest few states, whose spacings are relatively large. If one wishes to calculate a ground state (say) accurately, that is with an error much smaller than the excitation energy of the first excited state, very high moments, μ/sub n/, n approx. 200, are needed. As I shall show, we use such moments as a matter of course, albeit without actually calculating them; in fact I will try to show that, if at all possible, the actual calculations of moments is to be avoided like the plague. At the heart of the new shell-model methods embodied in the Glasgow shell-model program and one or two similar ones is the so-called Lanczos method and this, it turns out, has many deep and subtle connections with the mathematical theory of moments. It is these connections that I will explore here

  15. 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.

  16. 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...

  17. Development of input data to energy code for analysis of reactor fuel bundles

    International Nuclear Information System (INIS)

    Carre, F.O.; Todreas, N.E.

    1975-05-01

    The ENERGY 1 code is a semi-empirical method for predicting temperature distributions in wire wrapped rod bundles of a LMFBR. A comparison of ENERGY 1 and MISTRAL 2 is presented. The predictions of ENERGY 1 for special sets of data taken under geometric conditions at the limits of the code are analyzed. 14 references

  18. Numerical evaluation of the permeability and the Kozeny constant for two types of porous media

    NARCIS (Netherlands)

    Heijs, A.W.J.; Lowe, C.P.

    1995-01-01

    The permeabilities of a random array of spheres and a clay soil were calculated using the lattice-Boltzmann method. The structure of the clay soil was determined by computed tomography imaging. As observed experimentally, the semi-empirical Carman-Kozeny equation gave a good estimate for the

  19. Reaction of formaldehyde at the ortho- and para-positions of phenol: exploration of mechanisms using computational chemistry.

    Science.gov (United States)

    Anthony H. Conner; Melissa S. Reeves

    2001-01-01

    Computational chemistry methods can be used to explore the theoretical chemistry behind reactive systems, to compare the relative chemical reactivity of different systems, and, by extension, to predict the reactivity of new systems. Ongoing research has focused on the reactivity of a wide variety of phenolic compounds with formaldehyde using semi-empirical and ab...

  20. 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.

  1. Methods and models for accelerating dynamic simulation of fluid power circuits

    Energy Technology Data Exchange (ETDEWEB)

    Aaman, R.

    2011-07-01

    small fluid volumes, a pseudo-dynamic solver is proposed. Instead of integration of the pressure in a small volume, the pressure is solved as a steady-state pressure created in a separate cascade loop by numerical integration. The hydraulic capacitance V/Be of the parts of the circuit whose pressures are solved by the pseudo-dynamic method should be orders of magnitude smaller than that of those parts whose pressures are integrated. The key advantage of this novel method is that the numerical problems caused by the small volumes are completely avoided. The method is freely applicable regardless of the integration routine applied. The superiority of both above-mentioned methods is that they are suited for use together with the semi-empirical modelling method which necessarily does't require geometrical data of the valves and actuators to be modelled. In this modelling method, most of the needed component information can be taken from the manufacturer's nominal graphs.

  2. Semiempirical method to determine the uranium isotopic compositions

    International Nuclear Information System (INIS)

    Tegas Sutondo

    2008-01-01

    In a nuclear reactor design calculation, some variations of U 235 enrichment are commonly needed. This will affect the isotopic compositions of the 3 main uranium isotopes i.e. U 234 , U 235 and U 238 for the respective enrichment. Due to the limited compositions data available, it is urgent to make an approximate way that can be used to determine the compositions of the 3 isotopes, for the desired enrichments. This paper presents the theoretical background used for constructing a semi empirical formula to estimate the composition of the 3 uranium isotopes as a function of U 235 enrichment, obtained based on the measurement data available. Based on the available data, and the lack of compositions data within the enrichment range between 3.5 % and around 12 %, it is concluded that 2 separate linear equations i.e. for ≤ 3.5 % and ≥ 3.5 % might be needed for U 235 isotope. For the U 234 isotope, a polynomial equation of 4 th order is well suited to be used for the whole range of enrichment between 0.711 % and 20 %, whilst for higher enrichment (> 20 %), a power function seems to give a better approach. The composition of U 238 can then be determined from the U 235 and U 234 composition at the desired enrichment of U 235 . (author)

  3. 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...... 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....

  4. Condensing heat transfer following a loss-of-coolant accident

    International Nuclear Information System (INIS)

    Krotiuk, W.J.; Rubin, M.B.

    1978-01-01

    A new method for calculating the steam mass condensation energy removal rates on cold surfaces in contact with an air-steam mixture has been developed. This method is based on the principles of mass diffusion of steam from an area of high concentration to the condensing surface, which is an area of low steam concentration. This new method of calculating mass condensation has been programmed into the CONTEMPT-LT Mod 26 computer code, which calculates the pressure and temperature transients inside a light water reactor containment following a loss-of-coolant accident. The condensing heat transfer coefficient predicted by the mass diffusion method is compared to existing semi-empirical correlations and to the experimental results of the Carolinas Virginia Tube Reactor Containment natural decay test. Closer agreement with test results is shown in the calculation of containment pressure, temperature, and heat sink surface temperature using the mass diffusion condensation method than when using any existing semi-empirical correlation

  5. 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...

  6. BDF-methods

    DEFF Research Database (Denmark)

    Hostrup, Astrid Kuijers

    1999-01-01

    An introduction to BDF-methods is given. The use of these methods on differential algebraic equations (DAE's) with different indexes with respect to order, stability and convergens of the BDF-methods is presented.......An introduction to BDF-methods is given. The use of these methods on differential algebraic equations (DAE's) with different indexes with respect to order, stability and convergens of the BDF-methods is presented....

  7. Uranium price forecasting methods

    International Nuclear Information System (INIS)

    Fuller, D.M.

    1994-01-01

    This article reviews a number of forecasting methods that have been applied to uranium prices and compares their relative strengths and weaknesses. The methods reviewed are: (1) judgemental methods, (2) technical analysis, (3) time-series methods, (4) fundamental analysis, and (5) econometric methods. Historically, none of these methods has performed very well, but a well-thought-out model is still useful as a basis from which to adjust to new circumstances and try again

  8. 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...

  9. Transport equation solving methods

    International Nuclear Information System (INIS)

    Granjean, P.M.

    1984-06-01

    This work is mainly devoted to Csub(N) and Fsub(N) methods. CN method: starting from a lemma stated by Placzek, an equivalence is established between two problems: the first one is defined in a finite medium bounded by a surface S, the second one is defined in the whole space. In the first problem the angular flux on the surface S is shown to be the solution of an integral equation. This equation is solved by Galerkin's method. The Csub(N) method is applied here to one-velocity problems: in plane geometry, slab albedo and transmission with Rayleigh scattering, calculation of the extrapolation length; in cylindrical geometry, albedo and extrapolation length calculation with linear scattering. Fsub(N) method: the basic integral transport equation of the Csub(N) method is integrated on Case's elementary distributions; another integral transport equation is obtained: this equation is solved by a collocation method. The plane problems solved by the Csub(N) method are also solved by the Fsub(N) method. The Fsub(N) method is extended to any polynomial scattering law. Some simple spherical problems are also studied. Chandrasekhar's method, collision probability method, Case's method are presented for comparison with Csub(N) and Fsub(N) methods. This comparison shows the respective advantages of the two methods: a) fast convergence and possible extension to various geometries for Csub(N) method; b) easy calculations and easy extension to polynomial scattering for Fsub(N) method [fr

  10. Shutdown radiation level and man-rem control for water cooled reactors

    International Nuclear Information System (INIS)

    Cripps, S.J.; Regan, J.D.

    1978-01-01

    The importance of controlling the formation and subsequent deposition of active corrosion products (crud) is highlighted as a method of reducing occupational exposure. A semi-empirical model is described and used to predict the effectiveness of various methods of crud control. The relative merits of reactor coolant clean-up techniques including ion-exchange and electromagnetic filtration are assessed in terms of man-rem savings and associated cost penalties. (author)

  11. The structure of carbon nanotubes formed of graphene layers L4-8, L5-7, L3-12, L4-6-12

    Science.gov (United States)

    Shapovalova, K. E.; Belenkov, E. A.

    2017-11-01

    We geometrically calculate the optimized structure of nanotubes based on the graphene layers, using the method of molecular mechanics MM+. It was found that only the nanotubes, based on the graphene layers L4-8, L5-7, L3-12, L4-6-12, have a cylindrical form. Calculations of the sublimation energy, carried out using the semi-empirical quantum-mechanic method PM3, show that energy increases with the increase of nanotube diameters.

  12. 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...

  13. Inflow Turbulence Generation Methods

    Science.gov (United States)

    Wu, Xiaohua

    2017-01-01

    Research activities on inflow turbulence generation methods have been vigorous over the past quarter century, accompanying advances in eddy-resolving computations of spatially developing turbulent flows with direct numerical simulation, large-eddy simulation (LES), and hybrid Reynolds-averaged Navier-Stokes-LES. The weak recycling method, rooted in scaling arguments on the canonical incompressible boundary layer, has been applied to supersonic boundary layer, rough surface boundary layer, and microscale urban canopy LES coupled with mesoscale numerical weather forecasting. Synthetic methods, originating from analytical approximation to homogeneous isotropic turbulence, have branched out into several robust methods, including the synthetic random Fourier method, synthetic digital filtering method, synthetic coherent eddy method, and synthetic volume forcing method. This article reviews major progress in inflow turbulence generation methods with an emphasis on fundamental ideas, key milestones, representative applications, and critical issues. Directions for future research in the field are also highlighted.

  14. Methods of nonlinear analysis

    CERN Document Server

    Bellman, Richard Ernest

    1970-01-01

    In this book, we study theoretical and practical aspects of computing methods for mathematical modelling of nonlinear systems. A number of computing techniques are considered, such as methods of operator approximation with any given accuracy; operator interpolation techniques including a non-Lagrange interpolation; methods of system representation subject to constraints associated with concepts of causality, memory and stationarity; methods of system representation with an accuracy that is the best within a given class of models; methods of covariance matrix estimation;methods for low-rank mat

  15. Consumer Behavior Research Methods

    DEFF Research Database (Denmark)

    Chrysochou, Polymeros

    2017-01-01

    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...... 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...... of the methods and how to improve quality in consumer behavior research methods....

  16. 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...

  17. The three circle method

    International Nuclear Information System (INIS)

    Garncarek, Z.

    1989-01-01

    The three circle method in its general form is presented. The method is especially useful for investigation of shapes of agglomerations of objects. An example of its applications to investigation of galaxies distribution is given. 17 refs. (author)

  18. Design Methods in Practice

    DEFF Research Database (Denmark)

    Jensen, Torben Elgaard; Andreasen, Mogens Myrup

    2010-01-01

    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...... 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...... 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...

  19. Advances in Numerical Methods

    CERN Document Server

    Mastorakis, Nikos E

    2009-01-01

    Features contributions that are focused on significant aspects of current numerical methods and computational mathematics. This book carries chapters that advanced methods and various variations on known techniques that can solve difficult scientific problems efficiently.

  20. Basic Finite Element Method

    International Nuclear Information System (INIS)

    Lee, Byeong Hae

    1992-02-01

    This book gives descriptions of basic finite element method, which includes basic finite element method and data, black box, writing of data, definition of VECTOR, definition of matrix, matrix and multiplication of matrix, addition of matrix, and unit matrix, conception of hardness matrix like spring power and displacement, governed equation of an elastic body, finite element method, Fortran method and programming such as composition of computer, order of programming and data card and Fortran card, finite element program and application of nonelastic problem.

  1. 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.

  2. VALUATION METHODS- LITERATURE REVIEW

    OpenAIRE

    Dorisz Talas

    2015-01-01

    This paper is a theoretical overview of the often used valuation methods with the help of which the value of a firm or its equity is calculated. Many experts (including Aswath Damodaran, Guochang Zhang and CA Hozefa Natalwala) classify the methods. The basic models are based on discounted cash flows. The main method uses the free cash flow for valuation, but there are some newer methods that reveal and correct the weaknesses of the traditional models. The valuation of flexibility of managemen...

  3. 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.

  4. Possibilities of roentgenological method

    International Nuclear Information System (INIS)

    Sivash, Eh.S.; Sal'man, M.M.

    1980-01-01

    Literary and experimental data on estimating possibilities of roentgenologic investigations using an electron optical amplifier, X-ray television and roentgen cinematography are generalized. Different methods of studying gastro-intestinal tract are compared. The advantage of the roentgenologic method over the endoscopic method after stomach resection is shown [ru

  5. 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...

  6. 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

  7. DOE methods compendium

    International Nuclear Information System (INIS)

    Leasure, C.S.

    1992-01-01

    The Department of Energy (DOE) has established an analytical methods compendium development program to integrate its environmental analytical methods. This program is administered through DOE's Laboratory Management Division (EM-563). The primary objective of this program is to assemble a compendium of analytical chemistry methods of known performance for use by all DOE Environmental Restoration and Waste Management program. This compendium will include methods for sampling, field screening, fixed analytical laboratory and mobile analytical laboratory analyses. It will also include specific guidance on the proper selection of appropriate sampling and analytical methods in using specific analytical requirements

  8. 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.

  9. 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.

  10. 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

  11. Scramjet Thermal Management (Tenue thermique des superstatoreacteurs)

    Science.gov (United States)

    2010-09-01

    to propel such TSTO (Two Stage To Orbit) or Single Stage To Orbit ( SSTO ) vehicles. For example, in the scope of the French PREPHA program, the study...of a generic SSTO vehicle led to conclusion that the best type of airbreathing engine could be the dual-mode ramjet (subsonic then supersonic...convective heat transfer coefficient hg for each trajectory point) are mainly investigated with several semi-empirical methods. For a typical SSTO

  12. The formation of hydrogen in the radiolysis of water in closed volumes

    International Nuclear Information System (INIS)

    Kabakchi, S.A.; Lebedeva, I.E.

    1984-01-01

    By applying the sum total of the elementary reactions involving short-lived particles it is possible to fairly accurately calculate the kinetics of hydrogen formation and of its separation from water, and also to calculate the accumulation of hydrogen peroxide and oxygen during radiolysis of pure water and water solutions at room temperature. This paper describes a semi-empirical method to calculate the kinetics of hydrogen formation for certain cases encountered in nuclear power production. (author)

  13. Effectiveness of Attribution Retraining on Women's Depression and Anxiety After Miscarriage

    OpenAIRE

    Sharifi, Marzieh; Hajiheidari, Mahnaz; Khorvash, Fariborz; Mirabdollahi, Mansoureh Alsadat

    2013-01-01

    Background: Given miscarriage psychological consequences on the women health, the aim of the present study is the survey of effectiveness rate of attributive retraining interventions on women depression and anxiety reducing after miscarriage. Methods: The present study is semi-empiric and it′s made using control group, pre- and post-test execution and follow-up. Thirty-two women, who had recent experience of miscarriage, were selected among female referents to obstetricians and clinics in...

  14. Radiometric dating methods

    International Nuclear Information System (INIS)

    Bourdon, B.

    2003-01-01

    The general principle of isotope dating methods is based on the presence of radioactive isotopes in the geologic or archaeological object to be dated. The decay with time of these isotopes is used to determine the 'zero' time corresponding to the event to be dated. This paper recalls the general principle of isotope dating methods (bases, analytical methods, validation of results and uncertainties) and presents the methods based on natural radioactivity (Rb-Sr, Sm-Nd, U-Pb, Re-Os, K-Ar (Ar-Ar), U-Th-Ra- 210 Pb, U-Pa, 14 C, 36 Cl, 10 Be) and the methods based on artificial radioactivity with their applications. Finally, the methods based on irradiation damages (thermoluminescence, fission tracks, electron spin resonance) are briefly evoked. (J.S.)

  15. Performative Schizoid Method

    DEFF Research Database (Denmark)

    Svabo, Connie

    2016-01-01

    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......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...... 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...

  16. Angular correlation methods

    International Nuclear Information System (INIS)

    Ferguson, A.J.

    1974-01-01

    An outline of the theory of angular correlations is presented, and the difference between the modern density matrix method and the traditional wave function method is stressed. Comments are offered on particular angular correlation theoretical techniques. A brief discussion is given of recent studies of gamma ray angular correlations of reaction products recoiling with high velocity into vacuum. Two methods for optimization to obtain the most accurate expansion coefficients of the correlation are discussed. (1 figure, 53 references) (U.S.)

  17. Maximum Quantum Entropy Method

    OpenAIRE

    Sim, Jae-Hoon; Han, Myung Joon

    2018-01-01

    Maximum entropy method for analytic continuation is extended by introducing quantum relative entropy. This new method is formulated in terms of matrix-valued functions and therefore invariant under arbitrary unitary transformation of input matrix. As a result, the continuation of off-diagonal elements becomes straightforward. Without introducing any further ambiguity, the Bayesian probabilistic interpretation is maintained just as in the conventional maximum entropy method. The applications o...

  18. Rossi Alpha Method

    International Nuclear Information System (INIS)

    Hansen, G.E.

    1985-01-01

    The Rossi Alpha Method has proved to be valuable for the determination of prompt neutron lifetimes in fissile assemblies having known reproduction numbers at or near delayed critical. This workshop report emphasizes the pioneering applications of the method by Dr. John D. Orndoff to fast-neutron critical assemblies at Los Alamos. The value of the method appears to disappear for subcritical systems where the Rossi-α is no longer an α-eigenvalue

  19. Qualitative methods textbooks

    OpenAIRE

    Barndt, William

    2003-01-01

    Over the past few years, the number of political science departments offering qualitative methods courses has grown substantially. The number of qualitative methods textbooks has kept pace, providing instructors with an overwhelming array of choices. But how to decide which text to choose from this exhortatory smorgasbord? The scholarship desperately needs evaluated. Yet the task is not entirely straightforward: qualitative methods textbooks reflect the diversity inherent in qualitative metho...

  20. 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 satisfactor...... description of this momentum flow. The Box Method is a practical method for the description of an Air Terminal Device which will save grid points and ensure the right level of the momentum flow....

  1. 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...

  2. [Methods of quantitative proteomics].

    Science.gov (United States)

    Kopylov, A T; Zgoda, V G

    2007-01-01

    In modern science proteomic analysis is inseparable from other fields of systemic biology. Possessing huge resources quantitative proteomics operates colossal information on molecular mechanisms of life. Advances in proteomics help researchers to solve complex problems of cell signaling, posttranslational modification, structure and functional homology of proteins, molecular diagnostics etc. More than 40 various methods have been developed in proteomics for quantitative analysis of proteins. Although each method is unique and has certain advantages and disadvantages all these use various isotope labels (tags). In this review we will consider the most popular and effective methods employing both chemical modifications of proteins and also metabolic and enzymatic methods of isotope labeling.

  3. 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.

  4. Method of chronokinemetrical invariants

    International Nuclear Information System (INIS)

    Vladimirov, Yu.S.; Shelkovenko, A.Eh.

    1976-01-01

    A particular case of a general dyadic method - the method of chronokinemetric invariants is formulated. The time-like dyad vector is calibrated in a chronometric way, and the space-like vector - in a kinemetric way. Expressions are written for the main physical-geometrical values of the dyadic method and for differential operators. The method developed may be useful for predetermining the reference system of a single observer, and also for studying problems connected with emission and absorption of gravitational and electromagnetic waves [ru

  5. Nondestructive testing method

    International Nuclear Information System (INIS)

    Porter, J.F.

    1996-01-01

    Nondestructive testing (NDT) is the use of physical and chemical methods for evaluating material integrity without impairing its intended usefulness or continuing service. Nondestructive tests are used by manufaturer's for the following reasons: 1) to ensure product reliability; 2) to prevent accidents and save human lives; 3) to aid in better product design; 4) to control manufacturing processes; and 5) to maintain a uniform quality level. Nondestructive testing is used extensively on power plants, oil and chemical refineries, offshore oil rigs and pipeline (NDT can even be conducted underwater), welds on tanks, boilers, pressure vessels and heat exchengers. NDT is now being used for testing concrete and composite materials. Because of the criticality of its application, NDT should be performed and the results evaluated by qualified personnel. There are five basic nondestructive examination methods: 1) liquid penetrant testing - method used for detecting surface flaws in materials. This method can be used for metallic and nonmetallic materials, portable and relatively inexpensive. 2) magnetic particle testing - method used to detect surface and subsurface flaws in ferromagnetic materials; 3) radiographic testing - method used to detect internal flaws and significant variation in material composition and thickness; 4) ultrasonic testing - method used to detect internal and external flaws in materials. This method uses ultrasonics to measure thickness of a material or to examine the internal structure for discontinuities. 5) eddy current testing - method used to detect surface and subsurface flaws in conductive materials. Not one nondestructive examination method can find all discontinuities in all of the materials capable of being tested. The most important consideration is for the specifier of the test to be familiar with the test method and its applicability to the type and geometry of the material and the flaws to be detected

  6. 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.

  7. Heat transfer enhancement by additive in vertical falling film absorption of H2O/LiBr

    International Nuclear Information System (INIS)

    Cheng Wenlong; Houda, Kouichi; Chen Zeshao; Akisawa, Atsushi; Hu Peng; Kashiwagi, Takao

    2004-01-01

    The enhancement effects of additive on vertical falling film of water into aqueous lithium bromide (LiBr) were studied by an experimental method. Based on the Navier-Stokes equations of falling film absorption, a new dimensionless parameter, surface renewal number Rn, was introduced, and a semi-empirical equation of enhancement factor of additive was obtained. It was shown that the absorption Marangoni number Ma, the surface Marangoni number M aA , and the surface renewal number Rn enhance the heat transfer of absorption, however the adsorption number Π and the Reynolds number Re weaken the heat transfer of absorption. It was proved that the semi-empirical equation agreed well with the experimental results by introduction of the parameters related to surface tension characters presented by the authors into the equation

  8. 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.

  9. 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.

  10. Occupational dose due to neutrons in medical linear accelerators

    International Nuclear Information System (INIS)

    Larcher, Ana M.; Bonet Duran, Stella M.; Lerner, Ana M.

    2000-01-01

    This paper describes a semi-empirical method to calculate the occupational dose due to neutrons and capture gamma rays in medical linear accelerators. It compares theoretical dose values with measurements performed in several 15 MeV medical accelerators installed in the country. Good agreement has been found between calculations made using the model and dose measurements, except for those accelerator rooms in which the maze length was shorter than the postulated tenth value distance. For those cases the model seems to overestimate neutron dose. The results demonstrate that the semi-empirical model is a good tool for quick and conservative shielding calculations for radiation protection purposes. Nevertheless, it is necessary to continue with the measurements in order to perform a more accurate validation of the model. (author)

  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. Computational methods working group

    International Nuclear Information System (INIS)

    Gabriel, T.A.

    1997-09-01

    During the Cold Moderator Workshop several working groups were established including one to discuss calculational methods. The charge for this working group was to identify problems in theory, data, program execution, etc., and to suggest solutions considering both deterministic and stochastic methods including acceleration procedures.

  13. Method for exchanging data

    NARCIS (Netherlands)

    2014-01-01

    The present invention relates to a method for exchanging data between at least two servers with use of a gateway. Preferably the method is applied to healthcare systems. Each server holds a unique federated identifier, which identifier identifies a single patient (P). Thus, it is possible for the

  14. WWW: The Scientific Method

    Science.gov (United States)

    Blystone, Robert V.; Blodgett, Kevin

    2006-01-01

    The scientific method is the principal methodology by which biological knowledge is gained and disseminated. As fundamental as the scientific method may be, its historical development is poorly understood, its definition is variable, and its deployment is uneven. Scientific progress may occur without the strictures imposed by the formal…

  15. Methods of numerical relativity

    International Nuclear Information System (INIS)

    Piran, T.

    1983-01-01

    Numerical Relativity is an alternative to analytical methods for obtaining solutions for Einstein equations. Numerical methods are particularly useful for studying generation of gravitational radiation by potential strong sources. The author reviews the analytical background, the numerical analysis aspects and techniques and some of the difficulties involved in numerical relativity. (Auth.)

  16. Differential equation method

    International Nuclear Information System (INIS)

    Kotikov, A.V.

    1993-01-01

    A new method of massive Feynman diagrams calculation is presented. It provides a fairly simple procedure to obtain the result without the D-space integral calculation (for the dimensional regularization). Some diagrams are calculated as an illustration of this method capacities. (author). 7 refs

  17. DISCOURSE ON METHODS.

    Science.gov (United States)

    BOUCHER, JOHN G.

    THE AUTHOR STATES THAT BEFORE PRESENT FOREIGN LANGUAGE TEACHING METHODS CAN BE DISCUSSED INTELLIGENTLY, THE RESEARCH IN PSYCHOLOGY AND LINGUISTICS WHICH HAS INFLUENCED THE DEVELOPMENT OF THESE METHODS MUST BE CONSIDERED. MANY FOREIGN LANGUAGE TEACHERS WERE BEGINNING TO FEEL COMFORTABLE WITH THE AUDIOLINGUAL APPROACH WHEN NOAM CHOMSKY, IN HIS 1966…

  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. Attribute-Based Methods

    Science.gov (United States)

    Thomas P. Holmes; Wiktor L. Adamowicz

    2003-01-01

    Stated preference methods of environmental valuation have been used by economists for decades where behavioral data have limitations. The contingent valuation method (Chapter 5) is the oldest stated preference approach, and hundreds of contingent valuation studies have been conducted. More recently, and especially over the last decade, a class of stated preference...

  20. 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. It can lower ... at www.hormone.org/Spanish . Proven Weight Loss Methods Fact Sheet www.hormone.org

  1. Radiation borehole logging method

    International Nuclear Information System (INIS)

    Wylie, A.; Mathew, P.J.

    1977-01-01

    A method of obtaining an indication of the diameter of a borehole is described. The method comprises subjecting the walls of the borehole to monoenergetic gamma radiation and making measurements of the intensity of gamma radiation backscattered from the walls. The energy of the radiation is sufficiently high for the shape to be substantially independent of the density and composition of the borehole walls

  2. Isotope methods in hydrology

    International Nuclear Information System (INIS)

    Moser, H.; Rauert, W.

    1980-01-01

    Of the investigation methods used in hydrology, tracer methods hold a special place as they are the only ones which give direct insight into the movement and distribution processes taking place in surface and ground waters. Besides the labelling of water with salts and dyes, as in the past, in recent years the use of isotopes in hydrology, in water research and use, in ground-water protection and in hydraulic engineering has increased. This by no means replaces proven methods of hydrological investigation but tends rather to complement and expand them through inter-disciplinary cooperation. The book offers a general introduction to the application of various isotope methods to specific hydrogeological and hydrological problems. The idea is to place the hydrogeologist and the hydrologist in the position to recognize which isotope method will help him solve his particular problem or indeed, make a solution possible at all. He should also be able to recognize what the prerequisites are and what work and expenditure the use of such methods involves. May the book contribute to promoting cooperation between hydrogeologists, hydrologists, hydraulic engineers and isotope specialists, and thus supplement proven methods of investigation in hydrological research and water utilization and protection wherever the use of isotope methods proves to be of advantage. (orig./HP) [de

  3. Essential numerical computer methods

    CERN Document Server

    Johnson, Michael L

    2010-01-01

    The use of computers and computational methods has become ubiquitous in biological and biomedical research. During the last 2 decades most basic algorithms have not changed, but what has is the huge increase in computer speed and ease of use, along with the corresponding orders of magnitude decrease in cost. A general perception exists that the only applications of computers and computer methods in biological and biomedical research are either basic statistical analysis or the searching of DNA sequence data bases. While these are important applications they only scratch the surface of the current and potential applications of computers and computer methods in biomedical research. The various chapters within this volume include a wide variety of applications that extend far beyond this limited perception. As part of the Reliable Lab Solutions series, Essential Numerical Computer Methods brings together chapters from volumes 210, 240, 321, 383, 384, 454, and 467 of Methods in Enzymology. These chapters provide ...

  4. 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...

  5. Bayesian Monte Carlo method

    International Nuclear Information System (INIS)

    Rajabalinejad, M.

    2010-01-01

    To reduce cost of Monte Carlo (MC) simulations for time-consuming processes, Bayesian Monte Carlo (BMC) is introduced in this paper. The BMC method reduces number of realizations in MC according to the desired accuracy level. BMC also provides a possibility of considering more priors. In other words, different priors can be integrated into one model by using BMC to further reduce cost of simulations. This study suggests speeding up the simulation process by considering the logical dependence of neighboring points as prior information. This information is used in the BMC method to produce a predictive tool through the simulation process. The general methodology and algorithm of BMC method are presented in this paper. The BMC method is applied to the simplified break water model as well as the finite element model of 17th Street Canal in New Orleans, and the results are compared with the MC and Dynamic Bounds methods.

  6. 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...

  7. The surface analysis methods

    International Nuclear Information System (INIS)

    Deville, J.P.

    1998-01-01

    Nowadays, there are a lot of surfaces analysis methods, each having its specificity, its qualities, its constraints (for instance vacuum) and its limits. Expensive in time and in investment, these methods have to be used deliberately. This article appeals to non specialists. It gives some elements of choice according to the studied information, the sensitivity, the use constraints or the answer to a precise question. After having recalled the fundamental principles which govern these analysis methods, based on the interaction between radiations (ultraviolet, X) or particles (ions, electrons) with matter, two methods will be more particularly described: the Auger electron spectroscopy (AES) and x-rays photoemission spectroscopy (ESCA or XPS). Indeed, they are the most widespread methods in laboratories, the easier for use and probably the most productive for the analysis of surface of industrial materials or samples submitted to treatments in aggressive media. (O.M.)

  8. Cooperative method development

    DEFF Research Database (Denmark)

    Dittrich, Yvonne; Rönkkö, Kari; Eriksson, Jeanette

    2008-01-01

    The development of methods tools and process improvements is best to be based on the understanding of the development practice to be supported. Qualitative research has been proposed as a method for understanding the social and cooperative aspects of software development. However, qualitative...... research is not easily combined with the improvement orientation of an engineering discipline. During the last 6 years, we have applied an approach we call `cooperative method development', which combines qualitative social science fieldwork, with problem-oriented method, technique and process improvement....... The action research based approach focusing on shop floor software development practices allows an understanding of how contextual contingencies influence the deployment and applicability of methods, processes and techniques. This article summarizes the experiences and discusses the further development...

  9. 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...

  10. Determination method of radiostrontium

    International Nuclear Information System (INIS)

    1984-01-01

    This manual provides determination methods of strontium-90 and strontium-89 in the environment released from nuclear facilities, and it is a revised edition of the previous manual published in 1974. As for the preparation method of radiation counting sample, ion exchange method, oxalate separation method and solvent extraction method were adopted in addition to the method of fuming nitric acid separation adopted in the previous edition. Strontium-90 is determined by the separation and radioactivity determination of yttrium-90 in radioequilibrium with strontium-90. Strontium-89 is determined by subtraction of radioactivity of strontium-90 plus yttrium-90 from gross radioactivity of isolated strontium carbonate. Radioactivity determination should be carried out with a low-background 2 π-gas-flow counting system for the mounted sample on a filter having a chemical form of ferric hydroxide, yttrium oxalate or strontium carbonate. This manual describes sample preparation procedures as well as radioactivity counting procedures for environmental samples of precipitates as rain or snow, airborne dust, fresh water, sea water and soil, and also for ash sample made from biological or food samples such as grains, vegetables, tea leaves, pine needle, milk, marine organisms, and total diet, by employing a method of fuming nitric acid separation, ion exchange separation, oxalate precipitate separation or solvent extraction separation (only for an ash sample). Procedures for reagent chemicals preparation is also attached to this manual. (Takagi, S.)

  11. 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.

  12. 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....

  13. 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.

  14. Rubidium-strontium method

    International Nuclear Information System (INIS)

    Dubansky, A.

    1980-01-01

    The rubidium-strontium geological dating method is based on the determination of the Rb and Sr isotope ratio in rocks, mainly using mass spectrometry. The method is only practical for silicate minerals and rocks, potassium feldspars and slates. Also described is the rubidium-strontium isochrone method. This, however, requires a significant amount of experimental data and an analysis of large quantities of samples, often of the order of tons. The results are tabulated of rubidium-strontium dating of geological formations in the Czech Socialist Republic. (M.S.)

  15. 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....

  16. 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.

  17. Nuclear physics mathematical methods

    International Nuclear Information System (INIS)

    Balian, R.; Gervois, A.; Giannoni, M.J.; Levesque, D.; Maille, M.

    1984-01-01

    The nuclear physics mathematical methods, applied to the collective motion theory, to the reduction of the degrees of freedom and to the order and disorder phenomena; are investigated. In the scope of the study, the following aspects are discussed: the entropy of an ensemble of collective variables; the interpretation of the dissipation, applying the information theory; the chaos and the universality; the Monte-Carlo method applied to the classical statistical mechanics and quantum mechanics; the finite elements method, and the classical ergodicity [fr

  18. 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...

  19. Electromigration method in radiochemistry

    International Nuclear Information System (INIS)

    Makarova, T.P.; Stepanov, A.V.

    1977-01-01

    Investigations are reviewd of the period 1969-1975 accomplished by such methods as zonal electrophoresis in countercurrent, focusing electrophoresis, isotachophoresis, electrophoresis with elution, continuous two-dimensional electrophoresis. Since the methods considered are based on the use of porous fillers for stabilizing the medium, some attention is given to the effect of the solid-solution interface on the shape and rate of motion of the zones of the rare-earth elements investigated, Sr and others. The trend of developing electrophoresis as a method for obtaining high-purity elements is emphasized

  20. 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

  1. 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...... of the model correction factor method, is that in simpler form not using gradient information on the original limit state function or only using this information once, a drastic reduction of the number of limit state evaluation is obtained together with good approximations on the reliability. Methods...

  2. Imaging methods in otorhinolaryngology

    International Nuclear Information System (INIS)

    Frey, K.W.; Mees, K.; Vogl, T.

    1989-01-01

    This book is the work of an otorhinolaryngologist and two radiologists, who combined their experience and efforts in order to solve a great variety and number of problems encountered in practical work, taking into account the latest technical potentials and the practical feasibility, which is determined by the equipment available. Every chapter presents the full range of diagnostic methods applicable, starting with the suitable plain radiography methods and proceeding to the various tomographic scanning methods, including conventional tomography. Every technique is assessed in terms of diagnostic value and drawbacks. (orig./MG) With 778 figs [de

  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. Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex.

    Science.gov (United States)

    Meng, Rui-Hong; Cao, Xiong; Hu, Shuang-Qi; Hu, Li-Shuang

    2017-08-01

    The cooperativity effects of the H-bonding interactions in HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane)∙∙∙HMX∙∙∙FA (formamide), HMX∙∙∙HMX∙∙∙H 2 O and HMX∙∙∙HMX∙∙∙HMX complexes involving the chair and chair-chair HMX are investigated by using the ONIOM2 (CAM-B3LYP/6-31++G(d,p):PM3) and ONIOM2 (M06-2X/6-31++G(d,p):PM3) methods. The solvent effect of FA or H 2 O on the cooperativity effect in HMX∙∙∙HMX∙∙∙HMX are evaluated by the integral equation formalism polarized continuum model. The results show that the cooperativity and anti-cooperativity effects are not notable in all the systems. Although the effect of solvation on the binding energy of ternary system HMX∙∙∙HMX∙∙∙HMX is not large, that on the cooperativity of H-bonds is notable, which leads to the mutually strengthened H-bonding interaction in solution. This is perhaps the reason for the formation of different conformation of HMX in different solvent. Surface electrostatic potential and reduced density gradient are used to reveal the nature of the solvent effect on cooperativity effect in HMX∙∙∙HMX∙∙∙HMX. Graphical abstract RDG isosurface and electrostatic potential surface of HMX∙∙∙HMX∙∙∙HMX.

  5. Development of Test Methods for Structural Components of a Dual Cooled Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Young Ho; Lee, Kang Hee; Kim, Hyung Kyu; Yoon, Kyung Ho; Kim, Jae Yong

    2009-01-15

    The most unique feature of a dual-cooled fuel is that the outer diameter of a fuel rod is considerably increased due to an internal coolant passage additionally formed inside the rod. This increases the fuel rod's weight and decreases the gap between the fuel rods. Change of the weight and gap causes the shape and the performance of a fuel rod support structure to be necessarily altered. It also alters the flow-induced vibration (FIV) as well as the fretting wear characteristics of a fuel rod. These are directly related with the integrity of the rod so that they should be investigated in the design stage. Finite element analysis and semi-empirical formulae can be used to roughly investigate the support performance and FIV of a fuel rod, respectively. However, the fretting wear characteristic can be investigated only through an experiment. The support performance and FIV need experiment as well to obtain the characteristics more accurately. Therefore, experimental investigation of those has been included in the present project scope. In the second year, it has been planned to establish the experimental devices and technologies to accommodate the altered dimensions and feature of a dual-cooled fuel. As a result, devices to obtain the characteristics of fuel rod supports and holddown springs were developed. As for the FIV and fretting wear characteristics, the existing facilities were modified. Experimental procedures were also re-established this year.

  6. 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.

  7. Ensemble Data Mining Methods

    Science.gov (United States)

    Oza, Nikunj C.

    2004-01-01

    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 better prediction accuracy than any of the individual models could on their own. The basic goal when designing an ensemble is the same as when establishing a committee of people: each member of the committee should be as competent as possible, but the members should be complementary to one another. If the members are not complementary, Le., if they always agree, then the committee is unnecessary---any one member is sufficient. If the members are complementary, then when one or a few members make an error, the probability is high that the remaining members can correct this error. Research in ensemble methods has largely revolved around designing ensembles consisting of competent yet complementary models.

  8. Diagnostic method and reagent

    International Nuclear Information System (INIS)

    Edgington, T.S.; Plow, E.F.

    1979-01-01

    The discovery of an isomeric species of carcinoembryonic antigen and methods of isolation, identification and utilization as a radiolabelled species of the same as an aid in the diagnosis of adenocarcinomas of the gastrointestinal tract are disclosed. 13 claims

  9. Methods of dating

    Energy Technology Data Exchange (ETDEWEB)

    Gatty, B

    1986-04-01

    Scientific methods of dating, born less than thirty years ago, have recently improved tremendously. First the dating principles will be given; then it will be explained how, through natural radioactivity, we can have access to the age of an event or an object; the case of radiocarbon will be especially emphasized. The principle of relative methods such as thermoluminescence or paleomagnetism will also be shortly given. What is the use for dating. The fields of its application are numerous; through these methods, relatively precise ages can be given to the major events which have been keys in the history of universe, life and man; thus, dating is a useful scientific tool in astrophysics, geology, biology, anthropology and archeology. Even if certain ages are still subject to controversies, we can say that these methods have confirmed evolution's continuity, be it on a cosmic, biologic or human scale, where ages are measured in billions, millions or thousands of years respectively.

  10. Energy consumption assessment methods

    Energy Technology Data Exchange (ETDEWEB)

    Sutherland, K S

    1975-01-01

    The why, what, and how-to aspects of energy audits for industrial plants, and the application of energy accounting methods to a chemical plant in order to assess energy conservation possibilities are discussed. (LCL)

  11. 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.

  12. Predictive Methods of Pople

    Indian Academy of Sciences (India)

    Chemistry for their pioneering contri butions to the development of computational methods in quantum chemistry and density functional theory .... program of Pop Ie for ab-initio electronic structure calculation of molecules. This ab-initio MO ...

  13. 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.

  14. Methods of neutron spectrometry

    International Nuclear Information System (INIS)

    Doerschel, B.

    1981-01-01

    The different methods of neutron spectrometry are based on the direct measurement of neutron velocity or on the use of suitable energy-dependent interaction processes. In the latter case the measuring effect of a detector is connected with the searched neutron spectrum by an integral equation. The solution needs suitable unfolding procedures. The most important methods of neutron spectrometry are the time-of-flight method, the crystal spectrometry, the neutron spectrometry by use of elastic collisions with hydrogen nuclei, and neutron spectrometry with the aid of nuclear reactions, especially of the neutron-induced activation. The advantages and disadvantages of these methods are contrasted considering the resolution, the measurable energy range, the sensitivity, and the experimental and computational efforts. (author)

  15. 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...

  16. 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.

  17. Number projection method

    International Nuclear Information System (INIS)

    Kaneko, K.

    1987-01-01

    A relationship between the number projection and the shell model methods is investigated in the case of a single-j shell. We can find a one-to-one correspondence between the number projected and the shell model states

  18. Etching method employing radiation

    International Nuclear Information System (INIS)

    Chapman, B.N.; Winters, H.F.

    1982-01-01

    This invention provides a method for etching a silicon oxide, carbide, nitride, or oxynitride surface using an electron or ion beam in the presence of a xenon or krypton fluoride. No additional steps are required after exposure to radiation

  19. GEM simulation methods development

    International Nuclear Information System (INIS)

    Tikhonov, V.; Veenhof, R.

    2002-01-01

    A review of methods used in the simulation of processes in gas electron multipliers (GEMs) and in the accurate calculation of detector characteristics is presented. Such detector characteristics as effective gas gain, transparency, charge collection and losses have been calculated and optimized for a number of GEM geometries and compared with experiment. A method and a new special program for calculations of detector macro-characteristics such as signal response in a real detector readout structure, and spatial and time resolution of detectors have been developed and used for detector optimization. A detailed development of signal induction on readout electrodes and electronics characteristics are included in the new program. A method for the simulation of charging-up effects in GEM detectors is described. All methods show good agreement with experiment

  20. Improved radioanalytical methods

    International Nuclear Information System (INIS)

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

    1995-01-01

    Methods for the chemical characterization of the environment are being developed under a multitask project for the Analytical Services Division (EM-263) within the US Department of Energy (DOE) Office of Environmental Management. This project focuses on improvement of radioanalytical methods with an emphasis on faster and cheaper routine methods. We have developed improved methods, for separation of environmental levels of technetium-99 and strontium-89/90, radium, and actinides from soil and water; and for separation of actinides from soil and water matrix interferences. Among the novel separation techniques being used are element- and class-specific resins and membranes. (The 3M Corporation is commercializing Empore trademark membranes under a cooperative research and development agreement [CRADA] initiated under this project). We have also developed methods for simultaneous detection of multiple isotopes using inductively coupled plasma-mass spectrometry (ICP-MS). The ICP-MS method requires less rigorous chemical separations than traditional radiochemical analyses because of its mass-selective mode of detection. Actinides and their progeny have been isolated and concentrated from a variety of natural water matrices by using automated batch separation incorporating selective resins prior to ICP-MS analyses. In addition, improvements in detection limits, sample volume, and time of analysis were obtained by using other sample introduction techniques, such as ultrasonic nebulization and electrothermal vaporization. Integration and automation of the separation methods with the ICP-MS methodology by using flow injection analysis is underway, with an objective of automating methods to achieve more reproducible results, reduce labor costs, cut analysis time, and minimize secondary waste generation through miniaturization of the process

  1. 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

  2. Nuclear methods monitor nutrition

    International Nuclear Information System (INIS)

    Allen, B.J.

    1988-01-01

    Neutron activation of nitrogen and hydrogen in the body, the isotope dilution technique and the measurement of naturally radioactive potassium in the body are among the new nuclear methods, now under collaborative development by the Australian Nuclear Scientific and Technology Organization and medical specialists from several Sydney hospitals. These methods allow medical specialists to monitor the patient's response to various diets and dietary treatments in cases of cystic fibrosis, anorexia nervosa, long-term surgical trauma, renal diseases and AIDS. ills

  3. The fission track method

    International Nuclear Information System (INIS)

    Hansen, K.

    1990-01-01

    During the last decade fission track (FT) analysis has evolved as an important tool in exploration for hydrocarbon resources. Most important is this method's ability to yield information about temperatures at different times (history), and thus relate oil generation and time independently of other maturity parameters. The purpose of this paper is to introduce the basics of the method and give an example from the author's studies. (AB) (14 refs.)

  4. Experimental physics method

    International Nuclear Information System (INIS)

    Jeong, Yang Su; Oh, Byeong Seong

    2010-05-01

    This book introduces measurement and error, statistics of experimental data, population, sample variable, distribution function, propagation of error, mean and measurement of error, adjusting to rectilinear equation, common sense of error, experiment method, and record and statement. It also explains importance of error of estimation, systematic error, random error, treatment of single variable, significant figure, deviation, mean value, median, mode, sample mean, sample standard deviation, binomial distribution, gauss distribution, and method of least squares.

  5. Methods for measuring shrinkage

    OpenAIRE

    Chapman, Paul; Templar, Simon

    2006-01-01

    This paper presents findings from research amongst European grocery retailers into their methods for measuring shrinkage. The findings indicate that: there is no dominant method for valuing or stating shrinkage; shrinkage in the supply chain is frequently overlooked; data is essential in pinpointing where and when loss occurs and that many retailers collect data at the stock-keeping unit (SKU) level and do so every 6 months. These findings reveal that it is difficult to benc...

  6. Method of saccharifying cellulose

    Science.gov (United States)

    Johnson, E.A.; Demain, A.L.; Madia, A.

    1983-05-13

    A method is disclosed of saccharifying cellulose by incubation with the cellulase of Clostridium thermocellum in a broth containing an efficacious amount of thiol reducing agent. Other incubation parameters which may be advantageously controlled to stimulate saccharification include the concentration of alkaline earth salts, pH, temperature, and duration. By the method of the invention, even native crystalline cellulose such as that found in cotton may be completely saccharified.

  7. 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.

  8. 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

  9. A comparison of three radiation models for the calculation of nozzle arcs

    International Nuclear Information System (INIS)

    Dixon, C M; Yan, J D; Fang, M T C

    2004-01-01

    Three radiation models, the semi-empirical model based on net emission coefficients (Zhang et al 1987 J. Phys. D: Appl. Phys. 20 386-79), the five-band P1 model (Eby et al 1998 J. Phys. D: Appl. Phys. 31 1578-88), and the method of partial characteristics (Aubrecht and Lowke 1994 J. Phys. D: Appl. Phys. 27 2066-73; Sevast'yanenko 1979 J. Eng. Phys. 36 138-48), are used to calculate the radiation transfer in an SF6 nozzle arc. The temperature distributions computed by the three models are compared with the measurements of Leseberg and Pietsch (1981 Proc. 4th Int. Symp. on Switching Arc Phenomena (Lodz, Poland) pp 236-40) and Leseberg (1982 PhD Thesis RWTH Aachen, Germany). It has been found that all three models give similar distributions of radiation loss per unit time and volume. For arcs burning in axially dominated flow, such as arcs in nozzle flow, the semi-empirical model and the P1 model give accurate predictions when compared with experimental results. The prediction by the method of partial characteristics is poorest. The computational cost is the lowest for the semi-empirical model

  10. The ICARE Method

    Science.gov (United States)

    Henke, Luke

    2010-01-01

    The ICARE method is a flexible, widely applicable method for systems engineers to solve problems and resolve issues in a complete and comprehensive manner. The method can be tailored by diverse users for direct application to their function (e.g. system integrators, design engineers, technical discipline leads, analysts, etc.). The clever acronym, ICARE, instills the attitude of accountability, safety, technical rigor and engagement in the problem resolution: Identify, Communicate, Assess, Report, Execute (ICARE). This method was developed through observation of Space Shuttle Propulsion Systems Engineering and Integration (PSE&I) office personnel approach in an attempt to succinctly describe the actions of an effective systems engineer. Additionally it evolved from an effort to make a broadly-defined checklist for a PSE&I worker to perform their responsibilities in an iterative and recursive manner. The National Aeronautics and Space Administration (NASA) Systems Engineering Handbook states, engineering of NASA systems requires a systematic and disciplined set of processes that are applied recursively and iteratively for the design, development, operation, maintenance, and closeout of systems throughout the life cycle of the programs and projects. ICARE is a method that can be applied within the boundaries and requirements of NASA s systems engineering set of processes to provide an elevated sense of duty and responsibility to crew and vehicle safety. The importance of a disciplined set of processes and a safety-conscious mindset increases with the complexity of the system. Moreover, the larger the system and the larger the workforce, the more important it is to encourage the usage of the ICARE method as widely as possible. According to the NASA Systems Engineering Handbook, elements of a system can include people, hardware, software, facilities, policies and documents; all things required to produce system-level results, qualities, properties, characteristics

  11. VALUATION METHODS- LITERATURE REVIEW

    Directory of Open Access Journals (Sweden)

    Dorisz Talas

    2015-07-01

    Full Text Available This paper is a theoretical overview of the often used valuation methods with the help of which the value of a firm or its equity is calculated. Many experts (including Aswath Damodaran, Guochang Zhang and CA Hozefa Natalwala classify the methods. The basic models are based on discounted cash flows. The main method uses the free cash flow for valuation, but there are some newer methods that reveal and correct the weaknesses of the traditional models. The valuation of flexibility of management can be conducted mainly with real options. This paper briefly describes the essence of the Dividend Discount Model, the Free Cash Flow Model, the benefit from using real options and the Residual Income Model. There are a few words about the Adjusted Present Value approach as well. Different models uses different premises, and an overall truth is that if the required premises are real and correct, the value will be appropriately accurate. Another important condition is that experts, analysts should choose between the models on the basis of the purpose of valuation. Thus there are no good or bad methods, only methods that fit different goals and aims. The main task is to define exactly the purpose, then to find the most appropriate valuation technique. All the methods originates from the premise that the value of an asset is the present value of its future cash flows. According to the different points of view of different techniques the resulted values can be also differed from each other. Valuation models and techniques should be adapted to the rapidly changing world, but the basic statements remain the same. On the other hand there is a need for more accurate models in order to help investors get as many information as they could. Today information is one of the most important resources and financial models should keep up with this trend.

  12. 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.

  13. Advances in iterative methods

    International Nuclear Information System (INIS)

    Beauwens, B.; Arkuszewski, J.; Boryszewicz, M.

    1981-01-01

    Results obtained in the field of linear iterative methods within the Coordinated Research Program on Transport Theory and Advanced Reactor Calculations are summarized. The general convergence theory of linear iterative methods is essentially based on the properties of nonnegative operators on ordered normed spaces. The following aspects of this theory have been improved: new comparison theorems for regular splittings, generalization of the notions of M- and H-matrices, new interpretations of classical convergence theorems for positive-definite operators. The estimation of asymptotic convergence rates was developed with two purposes: the analysis of model problems and the optimization of relaxation parameters. In the framework of factorization iterative methods, model problem analysis is needed to investigate whether the increased computational complexity of higher-order methods does not offset their increased asymptotic convergence rates, as well as to appreciate the effect of standard relaxation techniques (polynomial relaxation). On the other hand, the optimal use of factorization iterative methods requires the development of adequate relaxation techniques and their optimization. The relative performances of a few possibilities have been explored for model problems. Presently, the best results have been obtained with optimal diagonal-Chebyshev relaxation

  14. Independent random sampling methods

    CERN Document Server

    Martino, Luca; Míguez, Joaquín

    2018-01-01

    This book systematically addresses the design and analysis of efficient techniques for independent random sampling. Both general-purpose approaches, which can be used to generate samples from arbitrary probability distributions, and tailored techniques, designed to efficiently address common real-world practical problems, are introduced and discussed in detail. In turn, the monograph presents fundamental results and methodologies in the field, elaborating and developing them into the latest techniques. The theory and methods are illustrated with a varied collection of examples, which are discussed in detail in the text and supplemented with ready-to-run computer code. The main problem addressed in the book is how to generate independent random samples from an arbitrary probability distribution with the weakest possible constraints or assumptions in a form suitable for practical implementation. The authors review the fundamental results and methods in the field, address the latest methods, and emphasize the li...

  15. 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.

  16. Bayesian methods in reliability

    Science.gov (United States)

    Sander, P.; Badoux, R.

    1991-11-01

    The present proceedings from a course on Bayesian methods in reliability encompasses Bayesian statistical methods and their computational implementation, models for analyzing censored data from nonrepairable systems, the traits of repairable systems and growth models, the use of expert judgment, and a review of the problem of forecasting software reliability. Specific issues addressed include the use of Bayesian methods to estimate the leak rate of a gas pipeline, approximate analyses under great prior uncertainty, reliability estimation techniques, and a nonhomogeneous Poisson process. Also addressed are the calibration sets and seed variables of expert judgment systems for risk assessment, experimental illustrations of the use of expert judgment for reliability testing, and analyses of the predictive quality of software-reliability growth models such as the Weibull order statistics.

  17. 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...

  18. Nuclear methods for tribology

    International Nuclear Information System (INIS)

    Racolta, P.M.

    1994-01-01

    The tribological field of activity is mainly concerned with the relative movement of different machine components, friction and wear phenomena and their dependence upon lubrication. Tribological studies on friction and wear processes are important because they lead to significant parameter-improvements of engineering tools and machinery components. A review of fundamental aspects of both friction and wear phenomena is presented. A number of radioindicator-based methods have been known for almost four decades, differing mainly with respect to the mode of introducing the radio-indicators into the machine part to be studied. All these methods briefly presented in this paper are based on the measurement of the activity of wear products and therefore require high activity levels of the part. For this reason, such determinations can be carried out only in special laboratories and under conditions which do not usually agree with the conditions of actual use. What is required is a sensitive, fast method allowing the determination of wear under any operating conditions, without the necessity of stopping and disassembling the machine. The above mentioned requirements are the features that have made the Thin Layer Activation technique (TLA) the most widely used method applied in wear and corrosion studies in the last two decades. The TLA principle, taking in account that wear and corrosion processes are characterised by a loss of material, consists in an ion beam irradiation of a well defined volume of a machine part subjected to wear. The radioactivity level changes can usually be measured by gamma-ray spectroscopy methods. A review of both main TLA fields of application in major laboratories abroad and of those performed at the U-120 cyclotron of I.P.N.E.-Bucharest together with the existing trends to extend other nuclear analytical methods to tribological studies is presented as well. (author). 25 refs., 6 figs., 2 tabs

  19. Methods for pretreating biomass

    Science.gov (United States)

    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.

  20. 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

  1. Research on teaching methods.

    Science.gov (United States)

    Oermann, M H

    1990-01-01

    Research on teaching methods in nursing education was categorized into studies on media, CAI, and other nontraditional instructional strategies. While the research differed, some generalizations may be made from the findings. Multimedia, whether it is used for individual or group instruction, is at least as effective as traditional instruction (lecture and lecture-discussion) in promoting cognitive learning, retention of knowledge, and performance. Further study is needed to identify variables that may influence learning and retention. While learner attitudes toward mediated instruction tended to be positive, investigators failed to control for the effect of novelty. Control over intervening variables was lacking in the majority of studies as well. Research indicated that CAI is as effective as other teaching methods in terms of knowledge gain and retention. Attitudes toward CAI tended to be favorable, with similar problems in measurement as those evidenced in studies of media. Chang (1986) also recommends that future research examine the impact of computer-video interactive instruction on students, faculty, and settings. Research is needed on experimental teaching methods, strategies for teaching problem solving and clinical judgment, and ways of improving the traditional lecture and discussion. Limited research in these areas makes generalizations impossible. There is a particular need for research on how to teach students the diagnostic reasoning process and encourage critical thinking, both in terms of appropriate teaching methods and the way in which those strategies should be used. It is interesting that few researchers studied lecture and lecture-discussion except as comparable teaching methods for research on other strategies. Additional research questions may be generated on lecture and discussion in relation to promoting concept learning, an understanding of nursing and other theories, transfer of knowledge, and development of cognitive skills. Few

  2. Carbon 14 dating method

    International Nuclear Information System (INIS)

    Fortin, Ph.

    2000-01-01

    This document gives a first introduction to 14 C dating as it is put into practice at the radiocarbon dating centre of Claude-Bernard university (Lyon-1 univ., Villeurbanne, France): general considerations and recalls of nuclear physics; the 14 C dating method; the initial standard activity; the isotopic fractioning; the measurement of samples activity; the liquid-scintillation counters; the calibration and correction of 14 C dates; the preparation of samples; the benzene synthesis; the current applications of the method. (J.S.)

  3. 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

  4. 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

  5. Speeding Fermat's factoring method

    Science.gov (United States)

    McKee, James

    A factoring method is presented which, heuristically, splits composite n in O(n^{1/4+epsilon}) steps. There are two ideas: an integer approximation to sqrt(q/p) provides an O(n^{1/2+epsilon}) algorithm in which n is represented as the difference of two rational squares; observing that if a prime m divides a square, then m^2 divides that square, a heuristic speed-up to O(n^{1/4+epsilon}) steps is achieved. The method is well-suited for use with small computers: the storage required is negligible, and one never needs to work with numbers larger than n itself.

  6. High frequency asymptotic methods

    International Nuclear Information System (INIS)

    Bouche, D.; Dessarce, R.; Gay, J.; Vermersch, S.

    1991-01-01

    The asymptotic methods allow us to compute the interaction of high frequency electromagnetic waves with structures. After an outline of their foundations with emphasis on the geometrical theory of diffraction, it is shown how to use these methods to evaluate the radar cross section (RCS) of complex tri-dimensional objects of great size compared to the wave-length. The different stages in simulating phenomena which contribute to the RCS are reviewed: physical theory of diffraction, multiple interactions computed by shooting rays, research for creeping rays. (author). 7 refs., 6 figs., 3 insets

  7. 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

  8. Electrorheological fluids and methods

    Science.gov (United States)

    Green, Peter F.; McIntyre, Ernest C.

    2015-06-02

    Electrorheological fluids and methods include changes in liquid-like materials that can flow like milk and subsequently form solid-like structures under applied electric fields; e.g., about 1 kV/mm. Such fluids can be used in various ways as smart suspensions, including uses in automotive, defense, and civil engineering applications. Electrorheological fluids and methods include one or more polar molecule substituted polyhedral silsesquioxanes (e.g., sulfonated polyhedral silsesquioxanes) and one or more oils (e.g., silicone oil), where the fluid can be subjected to an electric field.

  9. Method of sterilization

    International Nuclear Information System (INIS)

    Peel, J.L.; Waites, W.M.

    1981-01-01

    A method of sterilisation of food packaging is described which comprises treating microorganisms with an ultraviolet irradiated solution of hydrogen peroxide to render the microorganisms non-viable. The wavelength of ultraviolet radiation used is wholly or predominantly below 325 nm and the concentration of the hydrogen peroxide is no greater than 10% by weight. The method is applicable to a wide variety of microorganisms including moulds, yeasts, bacteria, viruses and protozoa and finds particular application in the destruction of spore-forming bacteria, especially those which are dairy contaminants. (U.K.)

  10. 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.

  11. Monte Carlo methods

    Directory of Open Access Journals (Sweden)

    Bardenet Rémi

    2013-07-01

    Full Text Available Bayesian inference often requires integrating some function with respect to a posterior distribution. Monte Carlo methods are sampling algorithms that allow to compute these integrals numerically when they are not analytically tractable. We review here the basic principles and the most common Monte Carlo algorithms, among which rejection sampling, importance sampling and Monte Carlo Markov chain (MCMC methods. We give intuition on the theoretical justification of the algorithms as well as practical advice, trying to relate both. We discuss the application of Monte Carlo in experimental physics, and point to landmarks in the literature for the curious reader.

  12. The SPH homogeneization method

    International Nuclear Information System (INIS)

    Kavenoky, Alain

    1978-01-01

    The homogeneization of a uniform lattice is a rather well understood topic while difficult problems arise if the lattice becomes irregular. The SPH homogeneization method is an attempt to generate homogeneized cross sections for an irregular lattice. Section 1 summarizes the treatment of an isolated cylindrical cell with an entering surface current (in one velocity theory); Section 2 is devoted to the extension of the SPH method to assembly problems. Finally Section 3 presents the generalisation to general multigroup problems. Numerical results are obtained for a PXR rod bundle assembly in Section 4

  13. 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

  14. Probabilistic methods for physics

    International Nuclear Information System (INIS)

    Cirier, G

    2013-01-01

    We present an asymptotic method giving a probability of presence of the iterated spots of R d by a polynomial function f. We use the well-known Perron Frobenius operator (PF) that lets certain sets and measure invariant by f. Probabilistic solutions can exist for the deterministic iteration. If the theoretical result is already known, here we quantify these probabilities. This approach seems interesting to use for computing situations when the deterministic methods don't run. Among the examined applications, are asymptotic solutions of Lorenz, Navier-Stokes or Hamilton's equations. In this approach, linearity induces many difficult problems, all of whom we have not yet resolved.

  15. 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.

  16. Supercritical fluid analytical methods

    International Nuclear Information System (INIS)

    Smith, R.D.; Kalinoski, H.T.; Wright, B.W.; Udseth, H.R.

    1988-01-01

    Supercritical fluids are providing the basis for new and improved methods across a range of analytical technologies. New methods are being developed to allow the detection and measurement of compounds that are incompatible with conventional analytical methodologies. Characterization of process and effluent streams for synfuel plants requires instruments capable of detecting and measuring high-molecular-weight compounds, polar compounds, or other materials that are generally difficult to analyze. The purpose of this program is to develop and apply new supercritical fluid techniques for extraction, separation, and analysis. These new technologies will be applied to previously intractable synfuel process materials and to complex mixtures resulting from their interaction with environmental and biological systems

  17. A flexible homework method

    Science.gov (United States)

    Bao, Lei; Stonebraker, Stephen R.; Sadaghiani, Homeyra

    2008-09-01

    The traditional methods of assigning and grading homework in large enrollment physics courses have raised concerns among many instructors and students. In this paper we discuss a cost-effective approach to managing homework that involves making half of the problem solutions available to students before the homework is due. In addition, students are allowed some control in choosing which problems to solve. This paper-based approach to homework provides more detailed and timely support to students and increases the amount of self-direction in the homework process. We describe the method and present preliminary results on how students have responded.

  18. Molecular methods for biofilms

    KAUST Repository

    Ferrera, Isabel; Balagué , Vanessa; Voolstra, Christian R.; Aranda, Manuel; Bayer, Till; Abed, Raeid M.M.; Dobretsov, Sergey; Owens, Sarah M.; Wilkening, Jared; Fessler, Jennifer L.; Gilbert, Jack A.

    2014-01-01

    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

  19. 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

  20. Modeling and optimization for proton exchange membrane fuel cell stack using aging and challenging P systems based optimization algorithm

    International Nuclear Information System (INIS)

    Yang, Shipin; Chellali, Ryad; Lu, Xiaohua; Li, Lijuan; Bo, Cuimei

    2016-01-01

    Accurate models of PEM (proton exchange membrane) fuel cells are of great significance for the analysis and the control for power generation. We present a new semi-empirical model to predict the voltage outputs of PEM fuel cell stacks. We also introduce a new estimation method, called AC-POA (aging and challenging P systems based optimization algorithm) allowing deriving the parameters of the semi-empirical model. In our model, the cathode inlet pressure is selected as an additional factor to modify the expression of concentration over-voltage V con for traditional Amphlett's PEM fuel cell model. In AC-POA, the aging-mechanism inspired object updating rule is merged in existing P system. We validate through experiments the effectiveness of AC-POA and the fitting accuracy of our model. Modeling comparison results show that the predictions of our model are the best in terms of fitting to actual sample data. - Highlights: • Presented a p c -based modificatory semi-empirical model for PEMFC stack. • Introduced a new aging inspired improved parameter estimation algorithm, AC-POA. • Validated the effectiveness of the AC-POA and the new model. • Remodeled the practical PEM fuel cell 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. Leak detection method

    International Nuclear Information System (INIS)

    1978-01-01

    This invention provides a method for removing nuclear fuel elements from a fabrication building while at the same time testing the fuel elements for leaks without releasing contaminants from the fabrication building or from the fuel elements. The vacuum source used, leak detecting mechanism and fuel element fabrication building are specified to withstand environmental hazards. (UK)

  3. 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.

  4. Methods for Risk Analysis

    International Nuclear Information System (INIS)

    Alverbro, Karin

    2010-01-01

    Many decision-making situations today affect humans and the environment. In practice, many such decisions are made without an overall view and prioritise one or other of the two areas. Now and then these two areas of regulation come into conflict, e.g. the best alternative as regards environmental considerations is not always the best from a human safety perspective and vice versa. This report was prepared within a major project with the aim of developing a framework in which both the environmental aspects and the human safety aspects are integrated, and decisions can be made taking both fields into consideration. The safety risks have to be analysed in order to be successfully avoided and one way of doing this is to use different kinds of risk analysis methods. There is an abundance of existing methods to choose from and new methods are constantly being developed. This report describes some of the risk analysis methods currently available for analysing safety and examines the relationships between them. The focus here is mainly on human safety aspects

  5. HEV and cirrhosis: methods

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. HEV and cirrhosis: methods. Study group. Patients with cirrhosis and recent jaundice for <30 d. Controls. Patients with liver cirrhosis but no recent worsening. Exclusions. Significant alcohol consumption. Recent hepatotoxic drugs. Recent antiviral therapy. Recent ...

  6. Method of killing microorganisms

    International Nuclear Information System (INIS)

    Tensmeyer, L.G.

    1980-01-01

    A method of sterilizing the contents of containers involves exposure to a plasma induced therein by focusing a high-power laser beam in an electromagnetic field preferably for a period of from 1.0 millisec to 1.0 secs. (U.K.)

  7. Method of signal analysis

    International Nuclear Information System (INIS)

    Berthomier, Charles

    1975-01-01

    A method capable of handling the amplitude and the frequency time laws of a certain kind of geophysical signals is described here. This method is based upon the analytical signal idea of Gabor and Ville, which is constructed either in the time domain by adding an imaginary part to the real signal (in-quadrature signal), or in the frequency domain by suppressing negative frequency components. The instantaneous frequency of the initial signal is then defined as the time derivative of the phase of the analytical signal, and his amplitude, or envelope, as the modulus of this complex signal. The method is applied to three types of magnetospheric signals: chorus, whistlers and pearls. The results obtained by analog and numerical calculations are compared to results obtained by classical systems using filters, i.e. based upon a different definition of the concept of frequency. The precision with which the frequency-time laws are determined leads then to the examination of the principle of the method and to a definition of instantaneous power density spectrum attached to the signal, and to the first consequences of this definition. In this way, a two-dimensional representation of the signal is introduced which is less deformed by the analysis system properties than the usual representation, and which moreover has the advantage of being obtainable practically in real time [fr

  8. TRAC methods and models

    International Nuclear Information System (INIS)

    Mahaffy, J.H.; Liles, D.R.; Bott, T.F.

    1981-01-01

    The numerical methods and physical models used in the Transient Reactor Analysis Code (TRAC) versions PD2 and PF1 are discussed. Particular emphasis is placed on TRAC-PF1, the version specifically designed to analyze small-break loss-of-coolant accidents

  9. 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...

  10. Immunocytochemical methods and protocols

    National Research Council Canada - National Science Library

    Javois, Lorette C

    1999-01-01

    ... monoclonal antibodies to study cell differentiation during embryonic development. For a select few disciplines volumes have been published focusing on the specific application of immunocytochemical techniques to that discipline. What distinguished Immunocytochemical Methods and Protocols from earlier books when it was first published four years ago was i...

  11. Adhesive compositions and methods

    Science.gov (United States)

    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.

  12. Ferrari's Method and Technology

    Science.gov (United States)

    Althoen, Steve

    2005-01-01

    Some tips that combine knowledge of mathematics history and technology for adapting Ferrar's method to factor quintics with a TI-83 graphing calculator are presented. A demonstration on the use of the root finder and regression capabilities of the graphing calculator are presented, so that the tips can be easily adapted for any graphing calculator…

  13. Truth and Methods.

    Science.gov (United States)

    Dasenbrock, Reed Way

    1995-01-01

    Examines literary theory's displacing of "method" in the New Historicist criticism. Argues that Stephen Greenblatt and Lee Paterson imply that no objective historical truth is possible and as a result do not give methodology its due weight in their criticism. Questions the theory of "truth" advanced in this vein of literary…

  14. Sparse Classification - Methods & Applications

    DEFF Research Database (Denmark)

    Einarsson, Gudmundur

    for analysing such data carry the potential to revolutionize tasks such as medical diagnostics where often decisions need to be based on only a few high-dimensional observations. This explosion in data dimensionality has sparked the development of novel statistical methods. In contrast, classical statistics...

  15. Method of complex scaling

    International Nuclear Information System (INIS)

    Braendas, E.

    1986-01-01

    The method of complex scaling is taken to include bound states, resonances, remaining scattering background and interference. Particular points of the general complex coordinate formulation are presented. It is shown that care must be exercised to avoid paradoxical situations resulting from inadequate definitions of operator domains. A new resonance localization theorem is presented

  16. Alternative methods in criticality

    International Nuclear Information System (INIS)

    Pedicini, J.M.

    1982-01-01

    In this thesis two new methods of calculating the criticality of a nuclear system are introduced and verified. Most methods of determining the criticality of a nuclear system depend implicitly upon knowledge of the angular flux, net currents, or moments of the angular flux, on the system surface in order to know the leakage. For small systems, leakage is the predominant element in criticality calculations. Unfortunately, in these methods the least accurate fluxes, currents, or moments are those occurring near system surfaces or interfaces. This is due to a mathematical inability to satisfy rigorously with a finite order angular polynomial expansion or angular difference technique the physical boundary conditions which occur on these surfaces. Consequently, one must accept large computational effort or less precise criticality calculations. The methods introduced in this thesis, including a direct leakage operator and an indirect multiple scattering leakage operator, obviate the need to know angular fluxes accurately at system boundaries. Instead, the system wide scalar flux, an integral quantity which is substantially easier to obtain with good precision is sufficient to obtain production, absorption, scattering, and leakage rates

  17. Materials and Methods

    African Journals Online (AJOL)

    David Norris

    genetic variance and its distribution in the population structure can lead to the design of optimum ... Recent developments in statistical methods and computing algorithms ..... This may be an indication of the general effect of the population structure. .... Presentation at the 40th anniversary, Institute of Genetics and Animal.

  18. 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.

  19. Embodied Design Ideation methods

    DEFF Research Database (Denmark)

    Wilde, Danielle; Vallgårda, Anna; Tomico, Oscar

    2017-01-01

    Embodied design ideation practices work with relationships between body, material and context to enliven design and research potential. Methods are often idiosyncratic and – due to their physical nature – not easily transferred. This presents challenges for designers wishing to develop and share ...

  20. gel template method

    Indian Academy of Sciences (India)

    TiO2 nanotubes have been synthesized by sol–gel template method using alumina membrane. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy, UV absorption spectrum and X-ray diffraction techniques have been used to investigate the structure, morphology and optical ...

  1. Audience Methods and Gratifications.

    Science.gov (United States)

    Lull, James

    A model of need gratification inspired by the work of K.E. Rosengren suggests a theoretical framework making it possible to identify, measure, and assess the components of the need gratification process with respect to the mass media. Methods having cognitive and behavioral components are designed by individuals to achieve need gratification. Deep…

  2. Method for forming ammonia

    Science.gov (United States)

    Kong, Peter C.; Pink, Robert J.; Zuck, Larry D.

    2008-08-19

    A method for forming ammonia is disclosed and which includes the steps of forming a plasma; providing a source of metal particles, and supplying the metal particles to the plasma to form metal nitride particles; and providing a substance, and reacting the metal nitride particles with the substance to produce ammonia, and an oxide byproduct.

  3. Fashion, Mediations & Method Assemblages

    DEFF Research Database (Denmark)

    Sommerlund, Julie; Jespersen, Astrid Pernille

    of handling multiple, fluid realities with multiple, fluid methods. Empirically, the paper works with mediation in fashion - that is efforts the active shaping of relations between producer and consumer through communication, marketing and PR. Fashion mediation is by no means simple, but organise complex...

  4. Universal Image Steganalytic Method

    Directory of Open Access Journals (Sweden)

    V. Banoci

    2014-12-01

    Full Text Available In the paper we introduce a new universal steganalytic method in JPEG file format that is detecting well-known and also newly developed steganographic methods. The steganalytic model is trained by MHF-DZ steganographic algorithm previously designed by the same authors. The calibration technique with the Feature Based Steganalysis (FBS was employed in order to identify statistical changes caused by embedding a secret data into original image. The steganalyzer concept utilizes Support Vector Machine (SVM classification for training a model that is later used by the same steganalyzer in order to identify between a clean (cover and steganographic image. The aim of the paper was to analyze the variety in accuracy of detection results (ACR while detecting testing steganographic algorithms as F5, Outguess, Model Based Steganography without deblocking, JP Hide and Seek which represent the generally used steganographic tools. The comparison of four feature vectors with different lengths FBS (22, FBS (66 FBS(274 and FBS(285 shows promising results of proposed universal steganalytic method comparing to binary methods.

  5. 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.

  6. 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…

  7. Kriging : Methods and Applications

    NARCIS (Netherlands)

    Kleijnen, J.P.C.

    2017-01-01

    In this chapter we present Kriging— also known as a Gaussian process (GP) model— which is a mathematical interpolation method. To select the input combinations to be simulated, we use Latin hypercube sampling (LHS); we allow uniform and non-uniform distributions of the simulation inputs. Besides

  8. 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.

  9. 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

  10. 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.

  11. Methods of information processing

    Energy Technology Data Exchange (ETDEWEB)

    Kosarev, Yu G; Gusev, V D

    1978-01-01

    Works are presented on automation systems for editing and publishing operations by methods of processing symbol information and information contained in training selection (ranking of objectives by promise, classification algorithm of tones and noise). The book will be of interest to specialists in the automation of processing textural information, programming, and pattern recognition.

  12. Dual completion method

    Energy Technology Data Exchange (ETDEWEB)

    Mamedov, N Ya; Kadymova, K S; Dzhafarov, Sh T

    1963-10-28

    One type of dual completion method utilizes a single tubing string. Through the use of the proper tubing equipment, the fluid from the low-productive upper formation is lifted by utilizing the surplus energy of a submerged pump, which handles the production from the lower stratum.

  13. Methods Evolved by Observation

    Science.gov (United States)

    Montessori, Maria

    2016-01-01

    Montessori's idea of the child's nature and the teacher's perceptiveness begins with amazing simplicity, and when she speaks of "methods evolved," she is unveiling a methodological system for observation. She begins with the early childhood explosion into writing, which is a familiar child phenomenon that Montessori has written about…

  14. Alternative methods in criticality

    International Nuclear Information System (INIS)

    Pedicini, J.M.

    1982-01-01

    Two new methods of calculating the criticality of a nuclear system are introduced and verified. Most methods of determining the criticality of a nuclear system depend implicitly upon knowledge of the angular flux, net currents, or moments of the angular flux, on the system surface in order to know the leakage. For small systems, leakage is the predominant element in criticality calculations. Unfortunately, in these methods the least accurate fluxes, currents, or moments are those occuring near system surfaces or interfaces. This is due to a mathematical inability to satisfy rigorously with a finite order angular polynomial expansion or angular difference technique the physical boundary conditions which occur on these surfaces. Consequently, one must accept large computational effort or less precise criticality calculations. The methods introduced in this thesis, including a direct leakage operator and an indirect multiple scattering leakage operator, obviate the need to know angular fluxes accurately at system boundaries. Instead, the system wide scalar flux, an integral quantity which is substantially easier to obtain with good precision, is sufficient to obtain production, absorption, scattering, and leakage rates

  15. WATER CHEMISTRY ASSESSMENT METHODS

    Science.gov (United States)

    This section summarizes and evaluates the surfce water column chemistry assessment methods for USEPA/EMAP-SW, USGS-NAQA, USEPA-RBP, Oho EPA, and MDNR-MBSS. The basic objective of surface water column chemistry assessment is to characterize surface water quality by measuring a sui...

  16. 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.

  17. 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

  18. Die singulation method

    Science.gov (United States)

    Swiler, Thomas P.; Garcia, Ernest J.; Francis, Kathryn M.

    2013-06-11

    A method is disclosed for singulating die from a semiconductor substrate (e.g. a semiconductor-on-insulator substrate or a bulk silicon substrate) containing an oxide layer (e.g. silicon dioxide or a silicate glass) and one or more semiconductor layers (e.g. monocrystalline or polycrystalline silicon) located above the oxide layer. The method etches trenches through the substrate and through each semiconductor layer about the die being singulated, with the trenches being offset from each other around at least a part of the die so that the oxide layer between the trenches holds the substrate and die together. The trenches can be anisotropically etched using a Deep Reactive Ion Etching (DRIE) process. After the trenches are etched, the oxide layer between the trenches can be etched away with an HF etchant to singulate the die. A release fixture can be located near one side of the substrate to receive the singulated die.

  19. Epitope prediction methods

    DEFF Research Database (Denmark)

    Karosiene, Edita

    Analysis. The chapter provides detailed explanations on how to use different methods for T cell epitope discovery research, explaining how input should be given as well as how to interpret the output. In the last chapter, I present the results of a bioinformatics analysis of epitopes from the yellow fever...... peptide-MHC interactions. Furthermore, using yellow fever virus epitopes, we demonstrated the power of the %Rank score when compared with the binding affinity score of MHC prediction methods, suggesting that this score should be considered to be used for selecting potential T cell epitopes. In summary...... immune responses. Therefore, it is of great importance to be able to identify peptides that bind to MHC molecules, in order to understand the nature of immune responses and discover T cell epitopes useful for designing new vaccines and immunotherapies. MHC molecules in humans, referred to as human...

  20. Methods for forming particles

    Science.gov (United States)

    Fox, Robert V.; Zhang, Fengyan; Rodriguez, Rene G.; Pak, Joshua J.; Sun, Chivin

    2016-06-21

    Single source precursors or pre-copolymers of single source precursors are subjected to microwave radiation to form particles of a I-III-VI.sub.2 material. Such particles may be formed in a wurtzite phase and may be converted to a chalcopyrite phase by, for example, exposure to heat. The particles in the wurtzite phase may have a substantially hexagonal shape that enables stacking into ordered layers. The particles in the wurtzite phase may be mixed with particles in the chalcopyrite phase (i.e., chalcopyrite nanoparticles) that may fill voids within the ordered layers of the particles in the wurtzite phase thus produce films with good coverage. In some embodiments, the methods are used to form layers of semiconductor materials comprising a I-III-VI.sub.2 material. Devices such as, for example, thin-film solar cells may be fabricated using such methods.

  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. 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...

  3. Grid generation methods

    CERN Document Server

    Liseikin, Vladimir D

    2010-01-01

    This book is an introduction to structured and unstructured grid methods in scientific computing, addressing graduate students, scientists as well as practitioners. Basic local and integral grid quality measures are formulated and new approaches to mesh generation are reviewed. In addition to the content of the successful first edition, a more detailed and practice oriented description of monitor metrics in Beltrami and diffusion equations is given for generating adaptive numerical grids. Also, new techniques developed by the author are presented, in particular a technique based on the inverted form of Beltrami’s partial differential equations with respect to control metrics. This technique allows the generation of adaptive grids for a wide variety of computational physics problems, including grid clustering to given function values and gradients, grid alignment with given vector fields, and combinations thereof. Applications of geometric methods to the analysis of numerical grid behavior as well as grid ge...

  4. 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.

  5. 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...... construction as a support to working systematically practice-led research project. The design model is being developed through design laboratories and workshops with students and professionals who provide feedback that lead to incremental improvements. Working with this model construction-as-method reveals...... 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...

  6. Semiconductor testing method

    International Nuclear Information System (INIS)

    Brown, Stephen.

    1992-01-01

    In a method of avoiding use of nuclear radiation, eg gamma rays, X-rays, electron beams, for testing semiconductor components for resistance to hard radiation, which hard radiation causes data corruption in some memory devices and 'latch-up' in others, similar fault effects can be achieved using a xenon or other 'light' flash gun even though the penetration of light is significantly less than that of gamma rays. The method involves treating a device with gamma radiation, measuring a particular fault current at the onset of a fault event, repeating the test with light to confirm the occurrence of the fault event at the same measured fault current, and using the fault current value as a reference for future tests using light on similar devices. (author)

  7. Quaternary dating methods

    International Nuclear Information System (INIS)

    Mahaney, W.C.

    1984-01-01

    The papers in this book cover absolute, relative and multiple dating methods, and have been written by specialists from a number of different earth sciences disciplines - their common interest being the dating of geological materials within the Quaternary. Papers on absolute dating methods discuss radiocarbon, uranium-series, potassium argon, 40 Ar/ 39 Ar, paleomagnetic, obsidian hydration, thermoluminescence, amino acid racemization, tree rings, and lichenometric techniques. Those on relative dating include discussions on various geomorphic relative age indicators such as drainage density changes, hypsometric integrals, bifurcation ratios, stream junction angles, spur morphology, hillslope geometry, and till sheet characteristics. The papers on multiple dating cite examples from the Rocky Mountains, Australia, Lake Agassiz Basin, and the Southern Andes. Also included is the panel discussion which reviews and assesses the information presented, and a field trip guide which discusses the sequences of Wisconian tills and interlayered lacustrine and fluvial sediments. (orig.)

  8. method with pseudopotentials

    International Nuclear Information System (INIS)

    Szasz, L.

    1980-01-01

    The Xα method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the Xα method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application it is shown that the model explains the shell-structure of atoms by the property that the pseudo-orbitals for the (ns), (np), (nd) etc. electrons are, in a very good approximation, the solutions of the same equation and have their maxima at the same point thereby creating the peaks in the radial density characterizing the shell structure. (orig.)

  9. 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.

  10. Motor degradation prediction methods

    International Nuclear Information System (INIS)

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

    1996-01-01

    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

  11. Thermoluminescence dating method

    International Nuclear Information System (INIS)

    Zink, A.

    2004-01-01

    A crystal that is submitted to radiation stores energy and releases this energy under the form of light whenever it is heated. These 2 properties: the ability to store energy and the ability to reset the energy stored are the pillars on which time dating methods like thermoluminescence are based. A typical accuracy of the thermoluminescence method is between 5 to 7% but an accuracy of 3% can be reached with a sufficient number of measurement. This article describes the application of thermoluminescence to the dating of a series of old terra-cotta statues. This time measurement is absolute and does not require any calibration, it represents the time elapsed since the last heating of the artifact. (A.C.)

  12. Method of reducing zirconium

    International Nuclear Information System (INIS)

    Megy, J.A.

    1980-01-01

    A method was developed for making nuclear-grade zirconium from a zirconium compound, which ismore economical than previous methods since it uses aluminum as the reductant metal rather than the more expensive magnesium. A fused salt phase containing the zirconium compound to be reduced is first prepared. The fused salt phase is then contacted with a molten metal phase which contains aluminum and zinc. The reduction is effected by mutual displacment. Aluminum is transported from the molten metal phase to the fused salt phase, replacing zirconium in the salt. Zirconium is transported from the fused salt phase to the molten metal phase. The fused salt phase and the molten metal phase are then separated, and the solvent metal and zirconium are separated by distillation or other means. (DN)

  13. 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.

  14. in the DSMC Method

    Directory of Open Access Journals (Sweden)

    Fong-Zhi Chen

    2001-01-01

    Full Text Available In this study, the Plücker coordinates representation is used to formulate the ruled surface and the molecular path for pumping speed performance evaluation of a molecular vacuum pump. The ruled surface represented by the Pliicker coordinates is used to develop a criterion for when gas molecules hit the pump surface wall. The criterion is applied to analyze the flow rate of a new developed vacuum pump in transition regimes by using the DSMC (Direct Simulation Monte Carlo method. When a molecule flies in a neutral electrical field its path is a straight line. If the molecular path and the generators of a ruled surface are both represented by the Pliicker coordinates, the position of the molecular hit on the wall can be verified by the reciprocal condition of the lines. The Plücker coordinates representation is quite convenient in the DSMC method for this three-dimensional molecular flow simulation.

  15. 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....

  16. Ion sensing method

    Science.gov (United States)

    Smith, Richard Harding; Martin, Glenn Brian

    2004-05-18

    The present invention allows the determination of trace levels of ionic substances in a sample solution (ions, metal ions, and other electrically charged molecules) by coupling a separation method, such as liquid chromatography, with ion selective electrodes (ISE) prepared so as to allow detection at activities below 10.sup.-6 M. The separation method distributes constituent molecules into fractions due to unique chemical and physical properties, such as charge, hydrophobicity, specific binding interactions, or movement in an electrical field. The separated fractions are detected by means of the ISE(s). These ISEs can be used singly or in an array. Accordingly, modifications in the ISEs are used to permit detection of low activities, specifically, below 10.sup.-6 M, by using low activities of the primary analyte (the molecular species which is specifically detected) in the inner filling solution of the ISE. Arrays constructed in various ways allow flow-through sensing for multiple ions.

  17. Laser device and method

    International Nuclear Information System (INIS)

    Myers, J.D.

    1986-01-01

    A method is described of treatment of opacity of the lens of an eye resulting from foreign matter at the back surface of the eye lens within the vitreous fluid body of the eye with a passively Q-switched laser device. The method consists of: (a) generating a single lasing pulse emitted from the laser device focused within the eye vitreous fluid body, spaced from the lens back surface, creating a microplasma dot in the vitreous fluid body (b) then increasing the frequency of the lasing pulses emitted from the lasing device having a frequency greater than the life of the microplasma to generate an elongated lasing plasma within the eye vitreous fluid moving toward the lens back surface, until the elongated lasing plasma contacts and destroys the foreign matter

  18. Dislocation-dynamics method

    International Nuclear Information System (INIS)

    Van Brutzel, L.

    2015-01-01

    Dislocation-Dynamics (DD) technique is identified as the method able to model the evolution of material plastic properties as a function of the microstructural transformation predicted at the atomic scale. Indeed, it is the only simulation method capable of taking into account the collective behaviour of a large number of dislocations inside a realistic microstructure. DD simulations are based on the elastic dislocation theory following rules inherent to the dislocation core structure often call 'local rules'. All the data necessary to establish the local rules for DD have to come directly from experiment or alternatively from simulations carried out at the atomic scale such as molecular dynamics or ab initio calculations. However, no precise information on the interaction between two dislocations or between dislocations and defects induced by irradiation are available for nuclear fuels. Therefore, in this article the DD technique will be presented and some examples are given of what can be achieved with it. (author)

  19. 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.

  20. Stereoscopic methods in TEM

    International Nuclear Information System (INIS)

    Thomas, L.E.

    1975-07-01

    Stereoscopic methods used in TEM are reviewed. The use of stereoscopy to characterize three-dimensional structures observed by TEM has become widespread since the introduction of instruments operating at 1 MV. In its emphasis on whole structures and thick specimens this approach differs significantly from conventional methods of microstructural analysis based on three-dimensional image reconstruction from a number of thin-section views. The great advantage of stereo derives from the ability to directly perceive and measure structures in three-dimensions by capitalizing on the unsurpassed human ability for stereoscopic matching of corresponding details on picture pairs showing the same features from different viewpoints. At this time, stereo methods are aimed mainly at structural understanding at the level of dislocations, precipitates, and irradiation-induced point-defect clusters in crystal and on the cellular irradiation-induced point-defect clusters in crystal and on the cellular level of biological specimens. 3-d reconstruction methods have concentrated on the molecular level where image resolution requirements dictate the use of very thin specimens. One recent application of three-dimensional coordinate measurements is a system developed for analyzing depth variations in the numbers, sizes and total volumes of voids produced near the surfaces of metal specimens during energetic ion bombardment. This system was used to correlate the void volumes at each depth along the ion range with the number of atomic displacements produced at that depth, thereby unfolding the entire swelling versus dose relationship from a single stereo view. A later version of this system incorporating computer-controlled stereo display capabilities is now being built