Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures
Evarestov, Robert A
2012-01-01
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid –state physics and real-space quantum chemistry. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. In the second edition two new chapters are added in the application part II of t...
Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals
Evarestov, Robert A
2007-01-01
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...
Zwanziger, Ch.; Reinhold, J.
1980-02-01
The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.
International Nuclear Information System (INIS)
Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V
2008-01-01
The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature
Energy Technology Data Exchange (ETDEWEB)
Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu
2008-06-01
The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.
Extended Fenske-Hall LCAO MO Calculations for Mixed Methylene Dihalides
Ziemann, Hartmut; Paulun, Manfred
1988-10-01
The electronic structure of mixed methylene dihalides CH2XY (X, Y = F, Cl, Br. I) has been studied using extended Fenske-Hall LCAO MO method. The comparison with available photoelectron spectra confirmes previous assignments of all bands with binding energies <100 eV. The electronic structure changes occurring upon varying the halogen substituents are discussed.
LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids
International Nuclear Information System (INIS)
Chiba, T.
2001-01-01
We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)
LCAO fitting of positron 2D-ACAR momentum densities of non-metallic solids
Energy Technology Data Exchange (ETDEWEB)
Chiba, T. [National Inst. for Research in Inorganic Materials, Tsukuba, Ibaraki (Japan)
2001-07-01
We present a least-squares fitting method to fit and analyze momentum densities obtained by 2D-ACAR. The method uses an LCAO-MO as a fitting basis and thus is applicable to non-metals. Here we illustrate the method by taking MgO as an example. (orig.)
DFT LCAO and plane wave calculations of SrZrO3
International Nuclear Information System (INIS)
Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E.; Kotomin, E.A.
2005-01-01
The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO 3 phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO 3 phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
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Ahuja, Ushma [Department of Electrical Engineering, Veermata Jijabai Technological Institute, H. R. Mahajani Marg, Matunga (East), Mumbai 400019, Maharashtra (India); Kumar, Kishor; Joshi, Ritu [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Bhavsar, D.N. [Department of Physics, Bhavan' s Seth R.A. College of Science, Khanpur, Ahmedabad 380001, Gujarat (India); Heda, N.L., E-mail: nlheda@yahoo.co.in [Department of Pure and Applied Physics, University of Kota, Kota 324007, Rajasthan (India)
2016-07-01
We have employed linear combination of atomic orbitals (LCAO) method to compute the Mulliken’s population (MP), energy bands, density of states (DOS) and Compton profiles for hexagonal MoTeSe. The density functional theory (DFT) and hybridization of Hartree-Fock with DFT (B3LYP) have been used within the LCAO approximation. Performance of theoretical models has been tested by comparing the theoretical momentum densities with the experimental Compton profile of MoTeSe measured using {sup 137}Cs Compton spectrometer. It is seen that the B3LYP prescription gives a better agreement with the experimental data than other DFT based approximations. The energy bands and DOS depict an indirect band gap character in MoTeSe. In addition, a relative nature of bonding in MoTeSe and its isovalent MoTe{sub 2} is discussed in terms of equal-valence-electron-density (EVED) profiles. On the basis of EVED profiles it is seen that MoTeSe is more covalent than MoTe{sub 2}.
Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.
Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads
2018-06-27
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.
DFT LCAO and plane wave calculations of SrZrO{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E. [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof 198504 (Russian Federation); Kotomin, E.A. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstr. 1, 70569, Stuttgart (Germany)
2005-02-01
The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO{sub 3} phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO{sub 3} phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Extended Fenske-Hall LCAO MO calculations of core-level shifts in solid P compounds
Franke, R.; Chassé, T.; Reinhold, J.; Streubel, P.; Szargan, R.
1997-08-01
Extended Fenske-Hall LCAO-MO ΔSCF calculations on solids modelled as H-pseudoatom saturated clusters are reported. The computational results verify the experimentally obtained initial-state (effective atomic charges, Madelung potential) and relaxation-energy contributions to the XPS phosphorus core-level binding energy shifts measured in Na 3PO 3S, Na 3PO 4, Na 2PO 3F and NH 4PF 6 in reference to red phosphorus. It is shown that the different initial-state contributions observed in the studied phosphates are determined by local and nonlocal terms while the relaxation-energy contributions are mainly dependent on the nature of the nearest neighbors of the phosphorus atom.
The softness of an atom in a molecule and a functional group softness definition; an LCAO scale
International Nuclear Information System (INIS)
Giambiagi, M.; Giambiagi, M.S. de; Pires, J.M.; Pitanga, P.
1987-01-01
We introduce a scale for the softness of an atom in different molecules and we similarly define a functional group softness. These definitions, unlike previous ones, are not tied to the finite difference approximation neither, hence, to valence state ionization potentials and electron affinities; they result from the LCAO calculation itself. We conclude that a) the softness of an atom in a molecule shows wide variations; b) the geometric average of the softnesses of the atoms in the molecule gives the most consistent results for the molecular softnesses; c) the functional group softness is transferable within a homologous series. (Author) [pt
RHFPPP, SCF-LCAO-MO Calculation for Closed Shell and Open Shell Organic Molecules
International Nuclear Information System (INIS)
Bieber, A.; Andre, J.J.
1987-01-01
1 - Nature of physical problem solved: Complete program performs SCF-LCAO-MO calculations for both closed and open-shell organic pi-molecules. The Pariser-Parr-People approximations are used with- in the framework of the restricted Hartree-Fock method. The SCF calculation is followed, if desired, by a variational configuration interaction (CI) calculation including singly excited configurations. 2 - Method of solution: A standard procedure is used; at each step a real symmetric matrix has to be diagonalized. The self-consistency is checked by comparing the eigenvectors between two consecutive steps. 3 - Restrictions on the complexity of the problem: i) The calculations are restricted to planar molecules. ii) In order to avoid accumulation of round-off errors, in the iterative procedure, double precision arithmetic is used. iii) The program is restricted to systems up to about 16 atoms; however the size of the systems can easily be modified if required
LCAO calculations of SrTiO3 nanotubes
International Nuclear Information System (INIS)
Evarestov, Robert; Bandura, Andrei
2011-01-01
The large-scale first-principles simulation of the structure and stability of SrTiO 3 nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO 3 slabs consisting of two or four alternating (001) SrO and TiO 2 atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO 2 outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO 2 shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO 2 outer shell.
LCAO calculations of SrTiO{sub 3} nanotubes
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Evarestov, Robert; Bandura, Andrei, E-mail: re1973@re1973.spb.edu [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetsky Ave., 198504, Petrodvorets (Russian Federation)
2011-06-23
The large-scale first-principles simulation of the structure and stability of SrTiO{sub 3} nanotubes is performed for the first time using the periodic PBE0 LCAO method. The initial structures of the nanotubes have been obtained by the rolling up of the stoichiometric SrTiO{sub 3} slabs consisting of two or four alternating (001) SrO and TiO{sub 2} atomic planes. Nanotubes (NTs) with chiralities (n,0) and (n,n) have been studied. Two different NTs were constructed for each chirality: (I) with SrO outer shell, and (II) with TiO{sub 2} outer shell. Positions of all atoms have been optimized to obtain the most stable NT structure . In the majority of considered cases the inner or outer TiO{sub 2} shells of NT undergo a considerable reconstruction due to shrinkage or stretching of interatomic distances in the initial cubic perovskite structure. There were found two types of surface reconstruction: (1) breaking of Ti-O bonds with creating of Ti = O titanyl groups in outer surface; (2) inner surface folding due to Ti-O-Ti bending. Based on strain energy calculations the largest stability was found for (n,0) NTs with TiO{sub 2} outer shell.
International Nuclear Information System (INIS)
Zunger, A.
1975-07-01
Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)
Electronic structure and electron momentum density in TiSi
Energy Technology Data Exchange (ETDEWEB)
Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)
2013-03-01
We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David
2018-05-01
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.
International Nuclear Information System (INIS)
Tian, F.; Tian, H.; Whitmore, L.; Ye, L.Y.
2015-01-01
The energy dependent on volume of hexagonal close-packed (hcp) nickel with different magnetism is calculated by full-potential linearized augmented plane wave method. Based on the calculation ferromagnetic state is found to be the most stable state. The magnetic moment of hcp Ni is calculated and compared to those calculated by different pseudo-potential methods. Furthermore, it is also compared to that of face-centered cubic (fcc) one with the reason discussed
International Nuclear Information System (INIS)
Zeller, Rudolf
2013-01-01
Although the full-potential Korringa–Kohn–Rostoker Green function method yields accurate results for many physical properties, the convergence of calculated total energies with respect to the angular momentum cutoff is usually considered to be less satisfactory. This is surprising because accurate single-particle energies are expected if they are calculated by Lloyd’s formula and because accurate densities and hence accurate double-counting energies should result from the total energy variational principle. It is shown how the concept of projection potentials can be used as a tool to analyse the convergence behaviour. The key factor blocking fast convergence is identified and it is illustrated how total energies can be improved with only a modest increase of computing time. (paper)
Electron momentum distribution and electronic response of ceramic borides
Energy Technology Data Exchange (ETDEWEB)
Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324005 (India); Meena, B.S.; Mund, H.S. [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Sahariya, Jagrati [Department of Physics, Manipal University, Jaipur 303007 (India); Kumar, Kishor [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, Mohanlal Sukhadia University, Udaipur 313001 (India)
2017-03-15
Isotropic Compton profiles of transition metal based ceramics TaB and VB have been measured using {sup 137}Cs (661.65 keV) γ-ray Compton spectrometer. The experimental momentum densities are compared with those deduced using linear combination of atomic orbitals (LCAO) with Hartree-Fock (HF), density functional theory (DFT) with Wu-Cohen generalized gradient approximation (WCGGA) and also the hybridization of HF and DFT (namely B3PW and PBE0) schemes. It is found that LCAO-DFT-WCGGA scheme based profiles give an overall better agreement with the experimental data, for both the borides. In addition, we have computed the Mulliken's population (MP) charge transfer data, energy bands, density of states and Fermi surface topology of both the borides using full potential-linearized augmented plane wave (FP-LAPW) and LCAO methods with DFT-WCGGA scheme. Cross-overs of Fermi level by the energy bands corresponding to B-2p and valence d-states of transition metals lead to metallic character in both the compounds. Equal-valence-electron-density profiles and MP analysis suggest more ionic character of VB than that of TaB.
International Nuclear Information System (INIS)
Wang, C.S.; Freeman, A.J.
1979-01-01
We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations
Calculation of electron spectra of stoichiometric and nitrogen-deficient zirconium nitrides
International Nuclear Information System (INIS)
Ivashchenko, V.I.; Lisenko, A.A.; Zhurakovskij, E.A.; Bekenev, V.L.
1984-01-01
English structure using the method of associated plane waves - linear combinations of atom orbitals - coherent potential (APW-LCAO-CP) are given. The calculation results for ZrN electron spectrum indicate availability of a Zr-N binding and a Zr-N antibonding bands. The Fermi level lies in the antibonding metal band. While deffecting from the stoichiometric content the Fermi level simultaneously with filling the metal band shifts towards the Variation of the main kinetic parameters with increasing defectiveness in nitrogen is explained by increasing the number of antibonding collectivized electrons. Application of the combined method of APW-LCAO-CP gives a rather realistic picture of interatomic interaction in ZrNsub(x)
Generating potentially nilpotent full sign patterns
Kim, I.J.; Olesky, D.D.; Shader, B.L.; Driessche, van den P.; Holst, van der H.; Vander Meulen, K.N.
2009-01-01
A sign pattern is a matrix with entries in {+,-, 0}. A full sign pattern has no zero entries. The refined inertia of a matrix pattern is defined and techniques are developed for constructing potentially nilpotent full sign patterns. Such patterns are spectrally arbitrary. These techniques can also
Energy Technology Data Exchange (ETDEWEB)
Meena, B.S. [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Heda, N.L. [Department of Pure and Applied Physics, University of Kota, Kota 324010, Rajasthan (India); Kumar, Kishor; Bhatt, Samir; Mund, H.S. [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)
2016-03-01
We present the first ever studies on Compton profiles of AWO{sub 4} (A=Co, Ni and Cu) using 661.65 keV γ-rays emitted by {sup 137}Cs source. The experimental momentum densities have been employed to validate exchange and correlation potentials within linear combination of atomic orbitals (LCAO) method. Density functional theory (DFT) with local density approximation and generalized gradient approximation and also the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under LCAO scheme. The LCAO-B3LYP scheme is found to be in better agreement with the experimental data than other approximations considered in this work, suggesting applicability of B3LYP approach in predicting the electronic properties of these tungstates. The Mulliken’s population (MP) data show charge transfer from Co/Ni/Cu and W to O atoms. The experimental profiles when normalized to same area show almost similar localization of 3d electrons (in real space) of Ni and Cu which is lower than that of Co in their AWO{sub 4} environment.
Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)
Bhatt, Samir; Ahuja, Ushma; Kumar, Kishor; Heda, N. L.
2018-05-01
We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included.
Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme
Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm
2018-03-01
The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.
International Nuclear Information System (INIS)
Michalicek, Gregor
2015-01-01
Density functional theory (DFT) is the most widely-used first-principles theory for analyzing, describing and predicting the properties of solids based on the fundamental laws of quantum mechanics. The success of the theory is a consequence of powerful approximations to the unknown exchange and correlation energy of the interacting electrons and of sophisticated electronic structure methods that enable the computation of the density functional equations on a computer. A widely used electronic structure method is the full-potential linearized augmented plane-wave (FLAPW) method, that is considered to be one of the most precise methods of its kind and often referred to as a standard. Challenged by the demand of treating chemically and structurally increasingly more complex solids, in this thesis this method is revisited and extended along two different directions: (i) precision and (ii) efficiency. In the full-potential linearized augmented plane-wave method the space of a solid is partitioned into nearly touching spheres, centered at each atom, and the remaining interstitial region between the spheres. The Kohn-Sham orbitals, which are used to construct the electron density, the essential quantity in DFT, are expanded into a linearized augmented plane-wave basis, which consists of plane waves in the interstitial region and angular momentum dependent radial functions in the spheres. In this thesis it is shown that for certain types of materials, e.g., materials with very broad electron bands or large band gaps, or materials that allow the usage of large space-filling spheres, the variational freedom of the basis in the spheres has to be extended in order to represent the Kohn-Sham orbitals with high precision over a large energy spread. Two kinds of additional radial functions confined to the spheres, so-called local orbitals, are evaluated and found to successfully eliminate this error. A new efficient basis set is developed, named linearized augmented lattice
First-principles studies of electronic, transport and bulk properties of pyrite FeS2
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Dipendra Banjara
2018-02-01
Full Text Available We present results from first principle, local density approximation (LDA calculations of electronic, transport, and bulk properties of iron pyrite (FeS2. Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW method, as enhanced by Ekuma and Franklin (BZW-EF. We discuss the electronic energy bands, total and partial densities of states, electron effective masses, and the bulk modulus. Our calculated indirect band gap of 0.959 eV (0.96, using an experimental lattice constant of 5.4166 Å, at room temperature, is in agreement with the measured indirect values, for bulk samples, ranging from 0.84 eV to 1.03 ± 0.05 eV. Our calculated bulk modulus of 147 GPa is practically in agreement with the experimental value of 145 GPa. The calculated, partial densities of states reproduced the splitting of the Fe d bands to constitute the dominant upper most valence and lower most conduction bands, separated by the generally accepted, indirect, experimental band gap of 0.95 eV.
Full surface inspection methods regarding reinforcement corrosion of concrete structures
International Nuclear Information System (INIS)
Reichling, K.; Raupach, M.; Broomfield, J.; Gulikers, J.; L'Hostis, Valerie
2013-01-01
For reinforced concrete structures a localisation of all significant critical areas can only be done by a full surface inspection. The economic advantages are obvious: uncritical areas have not to be repaired expensively.The first step of the assessment should always be a visual inspection. The range of deterioration causes can be limited and the degree of deterioration may be estimated roughly. The inspection program can be adjusted to the requirements. By means of a full surface potential mapping areas with a high risk for chloride induced reinforcement corrosion can be localised, although no deteriorations are visually detectable at the concrete surface. In combination with concrete cover depth and resistivity measurements areas with corrosion promoting exposure conditions can be localised even if the reinforcement is not yet de-passivated. The following publication gives an overview about the essential full surface investigation methods to localise critical areas regarding corrosion of steel in concrete. The selection of methods is based on the inspection procedure given in reference 2. (authors)
CLOPW; a mixed basis set full potential electronic structure method
Bekker, H.G.; Bekker, Hermie Gerhard
1997-01-01
This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It
Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation
Cai, Xiao-Chuan; Gropp, William D.; Keyes, David E.; Melvin, Robin G.; Young, David P.
1996-01-01
We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.
Newton-Krylov-Schwarz algorithms for the 2D full potential equation
Energy Technology Data Exchange (ETDEWEB)
Cai, Xiao-Chuan [Univ. of Colorado, Boulder, CO (United States); Gropp, W.D. [Argonne National Lab., IL (United States); Keyes, D.E. [Old Dominion Univ. Norfolk, VA (United States)] [and others
1996-12-31
We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The main algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, can be made robust for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report favorable choices for numerical convergence rate and overall execution time on a distributed-memory parallel computer.
Evaluation of full-scope simulator testing methods
International Nuclear Information System (INIS)
Feher, M.P.; Moray, N.; Senders, J.W.; Biron, K.
1995-03-01
This report discusses the use of full scope nuclear power plant simulators in licensing examinations for Unit First Operators of CANDU reactors. The existing literature is reviewed, and an annotated bibliography of the more important sources provided. Since existing methods are judged inadequate, conceptual bases for designing a system for licensing are discussed, and a method proposed which would make use of objective scoring methods based on data collection in full-scope simulators. A field trial of such a method is described. The practicality of such a method is critically discussed and possible advantages of subjective methods of evaluation considered. (author). 32 refs., 1 tab., 4 figs
Evaluation of full-scope simulator testing methods
Energy Technology Data Exchange (ETDEWEB)
Feher, M P; Moray, N; Senders, J W; Biron, K [Human Factors North Inc., Toronto, ON (Canada)
1995-03-01
This report discusses the use of full scope nuclear power plant simulators in licensing examinations for Unit First Operators of CANDU reactors. The existing literature is reviewed, and an annotated bibliography of the more important sources provided. Since existing methods are judged inadequate, conceptual bases for designing a system for licensing are discussed, and a method proposed which would make use of objective scoring methods based on data collection in full-scope simulators. A field trial of such a method is described. The practicality of such a method is critically discussed and possible advantages of subjective methods of evaluation considered. (author). 32 refs., 1 tab., 4 figs.
Directory of Open Access Journals (Sweden)
Mehdi Raoofian Naeeni
2016-12-01
Full Text Available The problem of propagation of plane wave including body and surface waves propagating in a transversely isotropic half-space with a depth-wise axis of material symmetry is investigated in details. Using the advantage of representation of displacement fields in terms of two complete scalar potential functions, the coupled equations of motion are uncoupled and reduced to two independent equations for potential functions. In this paper, the secular equations for determination of body and surface wave velocities are derived in terms of both elasticity coefficients and the direction of propagation. In particular, the longitudinal, transverse and Rayleigh wave velocities are determined in explicit forms. It is also shown that in transversely isotropic materials, a Rayleigh wave may propagate in different manner from that of isotropic materials. Some numerical results for synthetic transversely isotropic materials are also illustrated to show the behavior of wave motion due to anisotropic nature of the problem.
Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules
International Nuclear Information System (INIS)
Ree, F.H.; Winter, N.W.
1980-01-01
Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed
Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.
Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola
We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.
Control Systems for Hyper-Redundant Robots Based on Artificial Potential Method
Directory of Open Access Journals (Sweden)
Mihaela Florescu
2015-06-01
Full Text Available This paper presents the control method of hyper-redundant robots based on the artificial potential approach. The principles of this method are shown and a suggestive example is offered. Then, the artificial potential method is applied to the case of a tentacle robot starting from the dynamic model of the robot. In addition, a series of results that are obtained through simulation is presented.
Full quantitative phase analysis of hydrated lime using the Rietveld method
Energy Technology Data Exchange (ETDEWEB)
Lassinantti Gualtieri, Magdalena, E-mail: magdalena.gualtieri@unimore.it [Dipartimento Ingegneria dei Materiali e dell' Ambiente, Universita Degli Studi di Modena e Reggio Emilia, Via Vignolese 905/a, I-41100 Modena (Italy); Romagnoli, Marcello; Miselli, Paola; Cannio, Maria [Dipartimento Ingegneria dei Materiali e dell' Ambiente, Universita Degli Studi di Modena e Reggio Emilia, Via Vignolese 905/a, I-41100 Modena (Italy); Gualtieri, Alessandro F. [Dipartimento di Scienze della Terra, Universita Degli Studi di Modena e Reggio Emilia, I-41100 Modena (Italy)
2012-09-15
Full quantitative phase analysis (FQPA) using X-ray powder diffraction and Rietveld refinements is a well-established method for the characterization of various hydraulic binders such as Portland cement and hydraulic limes. In this paper, the Rietveld method is applied to hydrated lime, a non-hydraulic traditional binder. The potential presence of an amorphous phase in this material is generally ignored. Both synchrotron radiation and a conventional X-ray source were used for data collection. The applicability of the developed control file for the Rietveld refinements was investigated using samples spiked with glass. The results were cross-checked by other independent methods such as thermal and chemical analyses. The sample microstructure was observed by transmission electron microscopy. It was found that the consistency between the different methods was satisfactory, supporting the validity of FQPA for this material. For the samples studied in this work, the amount of amorphous material was in the range 2-15 wt.%.
Full quantitative phase analysis of hydrated lime using the Rietveld method
International Nuclear Information System (INIS)
Lassinantti Gualtieri, Magdalena; Romagnoli, Marcello; Miselli, Paola; Cannio, Maria; Gualtieri, Alessandro F.
2012-01-01
Full quantitative phase analysis (FQPA) using X-ray powder diffraction and Rietveld refinements is a well-established method for the characterization of various hydraulic binders such as Portland cement and hydraulic limes. In this paper, the Rietveld method is applied to hydrated lime, a non-hydraulic traditional binder. The potential presence of an amorphous phase in this material is generally ignored. Both synchrotron radiation and a conventional X-ray source were used for data collection. The applicability of the developed control file for the Rietveld refinements was investigated using samples spiked with glass. The results were cross-checked by other independent methods such as thermal and chemical analyses. The sample microstructure was observed by transmission electron microscopy. It was found that the consistency between the different methods was satisfactory, supporting the validity of FQPA for this material. For the samples studied in this work, the amount of amorphous material was in the range 2–15 wt.%.
Elbanna, Hesham M.; Carlson, Leland A.
1992-01-01
The quasi-analytical approach is applied to the three-dimensional full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. Results are compared to those obtained by the direct finite difference approach and both methods are evaluated to determine their computational accuracy and efficiency. The quasi-analytical approach is shown to be accurate and efficient for large aerodynamic systems.
Directory of Open Access Journals (Sweden)
V.Ya. Nusinov
2017-08-01
Full Text Available The research determines that the current existing methods of enterprise’s economic potential estimation are based on the use of additive, multiplicative and rating models. It is determined that the existing methods have a row of defects. For example, not all the methods take into account the branch features of the analysis, and also the level of development of the enterprise comparatively with other enterprises. It is suggested to level such defects by an account at the estimation of potential integral level not only by branch features of enterprises activity but also by the intra-account economic clusterization of such enterprises. Scientific works which are connected with the using of clusters for the estimation of economic potential are generalized. According to the results of generalization it is determined that it is possible to distinguish 9 scientific approaches in this direction: the use of natural clusterization of enterprises with the purpose of estimation and increase of region potential; the use of natural clusterization of enterprises with the purpose of estimation and increase of industry potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of region potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of industry potential; the use of artificial clusterization of enterprises with the purpose of clustering potential estimation; the use of artificial clusterization of enterprises with the purpose of estimation of clustering competitiveness potential; the use of natural (artificial clusterization for the estimation of clustering efficiency; the use of natural (artificial clusterization for the increase of level at region (industries development; the use of methods of economic potential of region (industries estimation or its constituents for the construction of the clusters. It is determined that the use of clusterization method in
First principle electronic, structural, elastic, and optical properties of strontium titanate
Directory of Open Access Journals (Sweden)
Chinedu E. Ekuma
2012-03-01
Full Text Available We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO3 perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA potential and the linear combination of atomic orbitals (LCAO formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 Å, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 Å, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.
THE METHODS FOR ESTIMATING REGIONAL PROFESSIONAL MOBILE RADIO MARKET POTENTIAL
Directory of Open Access Journals (Sweden)
Y.À. Korobeynikov
2008-12-01
Full Text Available The paper represents the author’s methods of estimating regional professional mobile radio market potential, that belongs to high-tech b2b markets. These methods take into consideration such market peculiarities as great range and complexity of products, technological constraints and infrastructure development for the technological systems operation. The paper gives an estimation of professional mobile radio potential in Perm region. This estimation is already used by one of the systems integrator for its strategy development.
Optical dielectric function of intrinsic amorphous silicon
International Nuclear Information System (INIS)
Ching, W.Y.; Lin, C.C.
1978-01-01
The imaginary part of the optical dielectric function epsilon 2 (ω) has been calculated using a continuous-random-tetrahedral network as the structural model for the atomic positions. Here the electronic energies and wave functions are determined by first-principles calculations with the method of linear combinations of atomic orbitals (LCAO), and the momentum matrix elements are evaluated directly from the LCAO wave functions. The calculated dielectric function is in good overall agreement with experiment. At energies within 1 eV above the threshold, the epsilon 2 curve shows some structures that are due to interband transitions between the localized states near the band gap
Electronic structure of Ni{sub 2}TiAl: Theoretical aspects and Compton scattering measurement
Energy Technology Data Exchange (ETDEWEB)
Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Durga Nursery Road, Udaipur 313001, Rajasthan (India)
2012-11-01
In this paper, we report electron momentum density of Ni{sub 2}TiAl alloy using an in-house 20 Ci {sup 137}Cs (661.65 keV) Compton spectrometer. The experimental data have been analyzed in terms of energy bands and density of states computed using linear combination of atomic orbitals (LCAO) method. In the LCAO computations, we have considered local density approximation, generalized gradient approximation and recently developed second order generalized gradient approximation within the frame work of density functional theory. Anisotropies in theoretical Compton profiles along [1 0 0], [1 1 0] and [1 1 1] directions are also explained in terms of energy bands.
Full Waveform Inversion Using Oriented Time Migration Method
Zhang, Zhendong
2016-04-12
Full waveform inversion (FWI) for reflection events is limited by its linearized update requirements given by a process equivalent to migration. Unless the background velocity model is reasonably accurate the resulting gradient can have an inaccurate update direction leading the inversion to converge into what we refer to as local minima of the objective function. In this thesis, I first look into the subject of full model wavenumber to analysis the root of local minima and suggest the possible ways to avoid this problem. And then I analysis the possibility of recovering the corresponding wavenumber components through the existing inversion and migration algorithms. Migration can be taken as a generalized inversion method which mainly retrieves the high wavenumber part of the model. Conventional impedance inversion method gives a mapping relationship between the migration image (high wavenumber) and model parameters (full wavenumber) and thus provides a possible cascade inversion strategy to retrieve the full wavenumber components from seismic data. In the proposed approach, consider a mild lateral variation in the model, I find an analytical Frechet derivation corresponding to the new objective function. In the proposed approach, the gradient is given by the oriented time-domain imaging method. This is independent of the background velocity. Specifically, I apply the oriented time-domain imaging (which depends on the reflection slope instead of a background velocity) on the data residual to obtain the geometrical features of the velocity perturbation. Assuming that density is constant, the conventional 1D impedance inversion method is also applicable for 2D or 3D velocity inversion within the process of FWI. This method is not only capable of inverting for velocity, but it is also capable of retrieving anisotropic parameters relying on linearized representations of the reflection response. To eliminate the cross-talk artifacts between different parameters, I
Energy Technology Data Exchange (ETDEWEB)
Wu, Feng; Ren, Yinghui; Bian, Wensheng, E-mail: bian@iccas.ac.cn [Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)
2016-08-21
The accurate time-independent quantum dynamics calculations on the ground-state tunneling splitting of malonaldehyde in full dimensionality are reported for the first time. This is achieved with an efficient method developed by us. In our method, the basis functions are customized for the hydrogen transfer process which has the effect of greatly reducing the size of the final Hamiltonian matrix, and the Lanczos method and parallel strategy are used to further overcome the memory and central processing unit time bottlenecks. The obtained ground-state tunneling splitting of 24.5 cm{sup −1} is in excellent agreement with the benchmark value of 23.8 cm{sup −1} computed with the full-dimensional, multi-configurational time-dependent Hartree approach on the same potential energy surface, and we estimate that our reported value has an uncertainty of less than 0.5 cm{sup −1}. Moreover, the role of various vibrational modes strongly coupled to the hydrogen transfer process is revealed.
Effective nucleus-nucleus potentials derived from the generator coordinate method
Energy Technology Data Exchange (ETDEWEB)
Friedrich, H; Canto, L F [Oxford Univ. (UK). Dept. of Theoretical Physics
1977-11-07
The equivalence of the generator coordinate method (GCM) and the resonating group method (RGM) and the formal equivalence of the RGM and the orthogonality condition model (OCM) lead to a relation connecting the effective nucleus-nucleus potentials of the OCM with matrix elements of the GCM. This relation may be used to derive effective nucleus-nucleus potentials directly from GCM matrix elements without explicit reference to the potentials of the RGM. In a first application local and l-independent effective potentials are derived from diagonal GCM matrix elements which represent the energy surfaces of a two-centre shell model. Using these potentials the OCM can reproduce the results of a full RGM calculation very well for the elastic scattering of two ..cap alpha..-particles and fairly well for elastic /sup 16/O-/sup 16/O scattering.
Broch, H; Hamza, A; Vasilescu, D
1996-06-01
Interaction between Guanine and the episulfonium form of Sulfur mustard (HD) was studied using the ab initio LCAO-MO method at the HF/6-31G level. The alkylation mechanism on guanine-N7 was analyzed by using a supermolecular modeling. Our stereostructural results associated with the molecular electrostatic potentials and HOMO-LUMO properties, show that in vacuum the alkylation of the N7 of guanine by HD in the aggressive episulfonium form is a direct process without transition state and of which the pathway is determined.
Method-Based Higher Education in Sustainability: The Potential of the Scenario Method
Directory of Open Access Journals (Sweden)
Richard Beecroft
2014-05-01
Full Text Available Both sustainability and education are challenging process-oriented objectives. When the aim is to combine both notions, as in Higher Education in Sustainability (HES, it is indispensable to first establish a common ground between them. In this paper, we characterise this common ground in terms of four aspects: future orientation, normativity, global perspective, and theory engaged in practice. Based on an analysis of the common ground, one method that is well-established in a wide range of sustainability sciences shows high potential for use in HES because it covers all four aspects in detail: the scenario method. We argue that a didactical reconstruction of the scenario method is necessary to utilise its potential and develop adequate forms of teaching in higher education. The scenario method is used to construct and analyse a set of alternative future developments to support decisions that have to be made in the present. Didactical reconstruction reveals a spectrum of objectives for which the scenario method can be employed: (1 projection; (2 teleological planning and (3 an explorative search for possibilities not yet considered. By studying and experimenting with this spectrum of objectives, students in HES can develop fundamental reflexive competencies in addressing the future in different ways that are relevant for both sustainability and education.
Numerical solution of the full potential equation using a chimera grid approach
Holst, Terry L.
1995-01-01
A numerical scheme utilizing a chimera zonal grid approach for solving the full potential equation in two spatial dimensions is described. Within each grid zone a fully-implicit approximate factorization scheme is used to advance the solution one interaction. This is followed by the explicit advance of all common zonal grid boundaries using a bilinear interpolation of the velocity potential. The presentation is highlighted with numerical results simulating the flow about a two-dimensional, nonlifting, circular cylinder. For this problem, the flow domain is divided into two parts: an inner portion covered by a polar grid and an outer portion covered by a Cartesian grid. Both incompressible and compressible (transonic) flow solutions are included. Comparisons made with an analytic solution as well as single grid results indicate that the chimera zonal grid approach is a viable technique for solving the full potential equation.
An automated full-symmetry Patterson search method
International Nuclear Information System (INIS)
Rius, J.; Miravitlles, C.
1987-01-01
A full-symmetry Patterson search method is presented that performs a molecular coarse rotation search in vector space and orientation refinement using the σ function. The oriented molecule is positioned using the fast translation function τ 0 , which is based on the automated interpretation of τ projections using the sum function. This strategy reduces the number of Patterson-function values to be stored in the rotation search, and the use of the τ 0 function minimizes the required time for the development of all probable rotation search solutions. The application of this method to five representative test examples is shown. (orig.)
An accurate method for the determination of unlike potential parameters from thermal diffusion data
International Nuclear Information System (INIS)
El-Geubeily, S.
1997-01-01
A new method is introduced by means of which the unlike intermolecular potential parameters can be determined from the experimental measurements of the thermal diffusion factor as a function of temperature. The method proved to be easy, accurate, and applicable two-, three-, and four-parameter potential functions whose collision integrals are available. The potential parameters computed by this method are found to provide a faith full representation of the thermal diffusion data under consideration. 3 figs., 4 tabs
CSIR Research Space (South Africa)
Obiro, WC
2012-02-01
Full Text Available , and postprandial hyperglycaemia in diabetics. Various aspects of V-amylose structure, methods of preparation, factors that affect its formation, and the significance and potential applications of the V-amylose complexes are reviewed....
The H+ molecule in strong magnetic fields
International Nuclear Information System (INIS)
Melo, L.C. de; Das, T.K.; Ferreira, R.; Miranda, L.C.M.; Brandi, H.S.
1976-01-01
A LCAO-MO treatment of the H 2 + based on hydrogen-like atomic orbitals is described. Trial wave functions to calculate binding energy and potential curves of H 2 + in the presence of magnetic fields in the range 10 8 G 10 G, are used [pt
Motion Planning for Omnidirectional Wheeled Mobile Robot by Potential Field Method
Directory of Open Access Journals (Sweden)
Weihao Li
2017-01-01
Full Text Available In this paper, potential field method has been used to navigate a three omnidirectional wheels’ mobile robot and to avoid obstacles. The potential field method is used to overcome the local minima problem and the goals nonreachable with obstacles nearby (GNRON problem. For further consideration, model predictive control (MPC has been used to incorporate motion constraints and make the velocity more realistic and flexible. The proposed method is employed based on the kinematic model and dynamics model of the mobile robot in this paper. To show the performance of proposed control scheme, simulation studies have been carried to perform the motion process of mobile robot in specific workplace.
An efficient method for hybrid density functional calculation with spin-orbit coupling
Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui
2018-03-01
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.
International Nuclear Information System (INIS)
Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.
2008-01-01
Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru
Full-sky formulae for weak lensing power spectra from total angular momentum method
International Nuclear Information System (INIS)
Yamauchi, Daisuke; Taruya, Atsushi; Namikawa, Toshiya
2013-01-01
We systematically derive full-sky formulae for the weak lensing power spectra generated by scalar, vector and tensor perturbations from the total angular momentum (TAM) method. Based on both the geodesic and geodesic deviation equations, we first give the gauge-invariant expressions for the deflection angle and Jacobi map as observables of the CMB lensing and cosmic shear experiments. We then apply the TAM method, originally developed in the theoretical studies of CMB, to a systematic derivation of the angular power spectra. The TAM representation, which characterizes the total angular dependence of the spatial modes projected along a line-of-sight, can carry all the information of the lensing modes generated by scalar, vector, and tensor metric perturbations. This greatly simplifies the calculation, and we present a complete set of the full-sky formulae for angular power spectra in both the E-/B-mode cosmic shear and gradient-/curl-mode lensing potential of deflection angle. Based on the formulae, we give illustrative examples of non-vanishing B-mode cosmic shear and curl-mode of deflection angle in the presence of the vector and tensor perturbations, and explicitly compute the power spectra
Making full use of wind power potential in North America -- possibilities
Energy Technology Data Exchange (ETDEWEB)
Guillaud, Christian
2010-09-15
The anticipated increase in electrical load in North America up to the year 2050 will be at least 50%. Wind potential in North America is enormous, well in excess of the expected requirements. However, the amount of wind capacity, which can be directly connected to a grid is limited to 20% of the installed capacity because of technical constraints. Technologies to enable full wind potential to be harnessed still need to be developed; they will consist in storing wind energy in hydroelectric reservoirs or generating hydrogen. However, the resulting cost of electricity will be somewhat higher than present.
On the Potential of Full Duplex Communication in 5G Small Cell Networks
DEFF Research Database (Denmark)
Mahmood, Nurul Huda; Berardinelli, Gilberto; Tavares, Fernando Menezes Leitão
2015-01-01
, the potential throughput gain may not be 100% as promised. In this study, we evaluate the performance of full duplex communication in a dense small cell scenario as targeted by future 5th Generation (5G) radio access technology under the ideal assumptions of a full buffer, always active traffic model...
Enterprise’s employment potential: concept, components and evaluation methods
Directory of Open Access Journals (Sweden)
Korbut K.Ye.
2017-06-01
Full Text Available The present study deals with the main interpretations and views of scientists on the economic category «labor potential». The conditions and factors affecting the labor potential are given. The author makes the classification and provides the general characteristic to the factors, which characterize the mechanism of formation of the labor potential. The detailed description of the main components and the components of the labor potential at the enterprise has been determined, analyzed and provided. The levels of the labor potential manifestation are summarized, and examined, and the explanation is given to each of them. The general characteristic of the constituent elements of workers’ labor potential is provided. The principal data of the labor potential at the micro level are provided. The main types of the labor potential at the enterprise are singled out and characterized in detail by the level of aggregated estimates, by the range of coverage of opportunities, by the nature of participation in the production and economic process and by the place in the socio-economic system of the enterprise. Considerable attention is paid to the views of scientists on the main methods of assessing the labor potential of the enterprise.
Iterated interactions method. Realistic NN potential
International Nuclear Information System (INIS)
Gorbatov, A.M.; Skopich, V.L.; Kolganova, E.A.
1991-01-01
The method of iterated potential is tested in the case of realistic fermionic systems. As a base for comparison calculations of the 16 O system (using various versions of realistic NN potentials) by means of the angular potential-function method as well as operators of pairing correlation were used. The convergence of genealogical series is studied for the central Malfliet-Tjon potential. In addition the mathematical technique of microscopical calculations is improved: new equations for correlators in odd states are suggested and the technique of leading terms was applied for the first time to calculations of heavy p-shell nuclei in the basis of angular potential functions
Vibrational and Thermal Properties of Oxyanionic Crystals
Korabel'nikov, D. V.
2018-03-01
The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.
International Nuclear Information System (INIS)
Oszwaldowski, R; Vazquez, H; Pou, P; Ortega, J; Perez, R; Flores, F
2003-01-01
A new DF-LCAO (density functional with local combination of atomic orbitals) method is used to calculate the electronic properties of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA), C 6 H 6 , CH 4 , and CO. The method, called the OO (orbital occupancy) method, is a DF-based theory, which uses the OOs instead of ρ(r) to calculate the exchange and correlation energies. In our calculations, we compare the OO method with the conventional local density approximation approach. Our results show that, using a minimal basis set, we obtain equilibrium bond lengths and binding energies for PTCDA, C 6 H 6 , and CH 4 which are respectively within 6, and 10-15% of the experimental values. We have also calculated the affinity and ionization levels, as well as the optical gap, for benzene and PTCDA and have found that a variant of Koopmans' theorem works well for these molecules. Using this theorem we calculate the Koopmans relaxation energies of the σ- and π-orbitals for PTCDA and have obtained this molecule's density of states which compares well with experimental evidence
Sliding surface searching method for slopes containing a potential weak structural surface
Directory of Open Access Journals (Sweden)
Aijun Yao
2014-06-01
Full Text Available Weak structural surface is one of the key factors controlling the stability of slopes. The stability of rock slopes is in general concerned with set of discontinuities. However, in soft rocks, failure can occur along surfaces approaching to a circular failure surface. To better understand the position of potential sliding surface, a new method called simplex-finite stochastic tracking method is proposed. This method basically divides sliding surface into two parts: one is described by smooth curve obtained by random searching, the other one is polyline formed by the weak structural surface. Single or multiple sliding surfaces can be considered, and consequently several types of combined sliding surfaces can be simulated. The paper will adopt the arc-polyline to simulate potential sliding surface and analyze the searching process of sliding surface. Accordingly, software for slope stability analysis using this method was developed and applied in real cases. The results show that, using simplex-finite stochastic tracking method, it is possible to locate the position of a potential sliding surface in the slope.
A method for projecting full-scale performance of CO/sub 2/ flooding in the Willard Unit
International Nuclear Information System (INIS)
Bilhartz, H.L.; Charlson, G.S.; Stalkup, F.I.; Miller, C.C.
1985-01-01
A non-producing CO/sub 2/ flood tertiary recovery test was recently completed in the Willard Unit of Wasson Field. Flood responses during waterflood and alternate injection of CO/sub 2/ and water were monitored at a logging observation well using compensated neutron and pulsed neutron logs. A pressure core was taken to measure residual oil saturations at the test conclusion. The overall objective of the testing was to obtain information for evaluating the potential for full-scale CO/sub 2/ flooding in the unit. Out method for making this evaluation involves: (1) defining CO/sub 2/ flood displacement efficiency and representing this efficiency in a miscible flood reservoir simulator; (2) defining a representative average reservoir description; and (3) projecting full-scale CO/sub 2/ flood performance with the simulator. The paper provides a status report on progress to assess CO/sub 2/ flooding potential for the Willard Unit in this manner
The Methodical Approaches to Activation of Innovative Potential of Enterprise
Directory of Open Access Journals (Sweden)
Berveno Oksana V.
2017-12-01
Full Text Available The article is aimed at developing theoretical provisions and practical recommendations on methods of management and activation of innovative potential of enterprises. Assessment of innovative potential of enterprise should be carried out from different positions, taking into consideration all external and internal possibilities of enterprise as to carrying out an innovation activity. The system of management of innovation activity and implementation of innovative potential at enterprise should be closely woven in the general management of the enterprise. Activation of innovative potential of enterprise foresees adoption of the whole system of strategic decisions, which are aimed at creation of the most favorable conditions for implementation of innovative potential with obtaining of planned results. The system of activization of innovative potential should develop a number of organizational decisions on interaction of elements of the most innovative potential in the process of innovation activity and cooperation of innovative potential with other subsystems of the enterprise. Results of these organizational decisions in many respects determine efficiency of innovation activity of the enterprise.
Parametric potential determination by the canonical function method
International Nuclear Information System (INIS)
Tannous, C.; Fakhreddine, K.; Langlois, J.
1999-01-01
The canonical function method (CFM) is a powerful means for solving the radial Schroedinger equation (RSE). The mathematical difficulty of the RSE lies in the fact it is a singular boundary value problem. The CFM turns it into a regular initial value problem and allows the full determination of the spectrum of the Schroedinger operator without calculating the eigenfunctions. Following the parametrisation suggested by Klapisch and Green-Sellin-Zachor we develop a CFM to optimise the potential parameters in order to reproduce the experimental quantum defect results for various Rydberg series of He, Ne and Ar as evaluated from Moore's data. (orig.)
Single-site Green function of the Dirac equation for full-potential electron scattering
Energy Technology Data Exchange (ETDEWEB)
Kordt, Pascal
2012-05-30
I present an elaborated analytical examination of the Green function of an electron scattered at a single-site potential, for both the Schroedinger and the Dirac equation, followed by an efficient numerical solution, in both cases for potentials of arbitrary shape without an atomic sphere approximation. A numerically stable way to calculate the corresponding regular and irregular wave functions and the Green function is via the angular Lippmann-Schwinger integral equations. These are solved based on an expansion in Chebyshev polynomials and their recursion relations, allowing to rewrite the Lippmann-Schwinger equations into a system of algebraic linear equations. Gonzales et al. developed this method for the Schroedinger equation, where it gives a much higher accuracy compared to previous perturbation methods, with only modest increase in computational effort. In order to apply it to the Dirac equation, I developed relativistic Lippmann-Schwinger equations, based on a decomposition of the potential matrix into spin spherical harmonics, exploiting certain properties of this matrix. The resulting method was embedded into a Korringa-Kohn-Rostoker code for density functional calculations. As an example, the method is applied by calculating phase shifts and the Mott scattering of a tungsten impurity. (orig.)
Single-site Green function of the Dirac equation for full-potential electron scattering
International Nuclear Information System (INIS)
Kordt, Pascal
2012-01-01
I present an elaborated analytical examination of the Green function of an electron scattered at a single-site potential, for both the Schroedinger and the Dirac equation, followed by an efficient numerical solution, in both cases for potentials of arbitrary shape without an atomic sphere approximation. A numerically stable way to calculate the corresponding regular and irregular wave functions and the Green function is via the angular Lippmann-Schwinger integral equations. These are solved based on an expansion in Chebyshev polynomials and their recursion relations, allowing to rewrite the Lippmann-Schwinger equations into a system of algebraic linear equations. Gonzales et al. developed this method for the Schroedinger equation, where it gives a much higher accuracy compared to previous perturbation methods, with only modest increase in computational effort. In order to apply it to the Dirac equation, I developed relativistic Lippmann-Schwinger equations, based on a decomposition of the potential matrix into spin spherical harmonics, exploiting certain properties of this matrix. The resulting method was embedded into a Korringa-Kohn-Rostoker code for density functional calculations. As an example, the method is applied by calculating phase shifts and the Mott scattering of a tungsten impurity. (orig.)
Prediction of hyperbilirubinemia by noninvasive methods in full-term newborns
Directory of Open Access Journals (Sweden)
Danijela Furlan
2013-02-01
Full Text Available Introduction: The noninvasive screening methods for bilirubin determination were studied prospectively in a group of full-term healthy newborns with the aim of early prediction of pathological neonatal hyperbilirubinemia. Laboratory determination of bilirubin (Jendrassik-Grof (JG was compared to the noninvasive transcutaneous bilirubin (TcBIL together with the determination of bilirubin in cord blood.Methods: The study group consisted of 284 full-term healthy consecutively born infants in the period from March to June 2011. The whole group was divided into a group of physiological (n=199, and a group of pathological hyperbilirubinemia (n=85 according to the level of total bilirubin (220 μmol/L. Bilirubin in cord blood (CbBIL and from capillary blood at the age of three days was determined according to the JG, on the 3rd day TcBIL was also detected by Bilicheck bilirubinometer. The Kolmogorov-Smirnov and Mann-Whitney tests were used for the statistical analysis.Results: Bilirubin concentrations were statisti cally significantly different (CbBIL (p<0,001 on the 3rd day control sample (p<0,001, TcBil (p<0,001 between the groups of newborns with physiological (n=199 and pathological (n=85 hyperbilirubinemia. Using the cut-off value of cord blood bilirubin 28 μmol/L, we could predict the development of pathological hyperbiliru binemia with 98.8% prognostic specificity, and with 100% sensitivity that newborns will not require a phototherapy (all irradiated newborns were taken into account. We confirmed an excellent agreement between bilirubin concentrations determined by the TcBIL and JG methods for both groups of healthy full-term newborns.Conclusion: Based on our results, we could recommend that determination of the cord blood bilirubin in combination with the measurement of TcBIL should be implemented into practice for early prediction of pathological hyperbilirubinemia in full-term healthy newborns. The advantages of both methods in the routine
Agriculture’s Soil Conservation Programs Miss Full Potential in the Fight against Soil Erosion.
1983-11-28
Soil Loss Equation ( USLE ) and Wind Erosion Equation can be used with a reasonable degree of accuracy. It is the intention of ASCS to expand VC/SL to...HD-R37 495 AGRICULTURE’S SOIL CONSERVATION PROGRAMS MISS FULL i/i POTENTIAL IN THE FIGHT.(U) GENERAL ACCOUNTING OFFICE WASHINGTON DC RESOURCES...GENERAL Report To The Congress OF THE UNITED STATES Agriculture’s Soil Conservation Programs Miss Full Potential In The Fight Against Soil Erosion
A Denoising Method for LiDAR Full-Waveform Data
Directory of Open Access Journals (Sweden)
Xudong Lai
2015-01-01
Full Text Available Decomposition of LiDAR full-waveform data can not only enhance the density and positioning accuracy of a point cloud, but also provide other useful parameters, such as pulse width, peak amplitude, and peak position which are important information for subsequent processing. Full-waveform data usually contain some random noises. Traditional filtering algorithms always cause distortion in the waveform. λ/μ filtering algorithm is based on Mean Shift method. It can smooth the signal iteratively and will not cause any distortion in the waveform. In this paper, an improved λ/μ filtering algorithm is proposed, and several experiments on both simulated waveform data and real waveform data are implemented to prove the effectiveness of the proposed algorithm.
Application of a Chimera Full Potential Algorithm for Solving Aerodynamic Problems
Holst, Terry L.; Kwak, Dochan (Technical Monitor)
1997-01-01
A numerical scheme utilizing a chimera zonal grid approach for solving the three dimensional full potential equation is described. Special emphasis is placed on describing the spatial differencing algorithm around the chimera interface. Results from two spatial discretization variations are presented; one using a hybrid first-order/second-order-accurate scheme and the second using a fully second-order-accurate scheme. The presentation is highlighted with a number of transonic wing flow field computations.
Methods for determination of biomethane potential of feedstocks: a review
Directory of Open Access Journals (Sweden)
Raphael Muzondiwa Jingura
2017-06-01
Full Text Available Biogas produced during anaerobic digestion (AD of biodegradable organic materials. AD is a series of biochemical reactions in which microorganisms degrade organic matter under anaerobic conditions. There are many biomass resources that can be degraded by AD to produce biogas. Biogas consists of methane, carbon dioxide, and trace amounts of other gases. The gamut of feedstocks used in AD includes animal manure, municipal solid waste, sewage sludge, and various crops. Several factors affect the potential of feedstocks for biomethane production. The factors include nutrient content, total and volatile solids (VS content, chemical and biological oxygen demand, carbon/nitrogen ratio, and presence of inhibitory substances. The biochemical methane potential (BMP, often defined as the maximum volume of methane produced per g of VS substrate provides an indication of the biodegradability of a substrate and its potential to produce methane via AD. The BMP test is a method of establishing a baseline for performance of AD. BMP data are useful for designing AD parameters in order to optimise methane production. Several methods which include experimental and theoretical methods can be used to determine BMP. The objective of this paper is to review several methods with a special focus on their advantages and disadvantages. The review shows that experimental methods, mainly the BMP test are widely used. The BMP test is credited for its reliability and validity. There are variants of BMP assays as well. Theoretical models are alternative methods to estimate BMP. They are credited for being fast and easy to use. Spectroscopy has emerged as a new experimental tool to determine BMP. Each method has its own advantages and disadvantages with reference to efficacy, time, and ease of use. Choosing a method to use depends on various exigencies. More work needs to be continuously done in order to improve the various methods used to determine BMP.
A Systematic Method to Synthesize New Transformerless Full-bridge Grid-tied Inverters
DEFF Research Database (Denmark)
Wang, Hongliang; Burton, Sarah; Liu, Yan-Fei
2014-01-01
Many inverter topologies have been proposed to eliminate the leakage current of transformerless Full Bridge Grid-Tied photovoltaic (PV) inverters. These include implementations such as the H5, H6, and HERIC topologies, among others. In this paper, a new full bridge topology synthesis method, called...... the MN synthesis method, is proposed. The MN method introduces two criteria that can be used to synthesize all of the possible topologies, including the existing topologies as well as new simplified topologies. This method concludes that there are only 15 simplified topologies available. Most simplified...... topologies from MN method have been verified by existing papers and patents....
Evaluating the Level of the Export-Import Potential of Industrial Enterprises: Methodical Support
Directory of Open Access Journals (Sweden)
Otenko Vasyl I.
2017-04-01
Full Text Available The article provides a detailed description of the methodical support for evaluating the level of development and use of the export-import potential of industrial enterprises. The place of evaluation in the system of management of the enterprise’s export-import potential (EIPE, as well as its conceptual content have been defined. An implementation of the proposed methodical support for evaluation of the EIPE has been displayed on the example of the major industrial enterprises of the city of Kharkiv. It has been substantiated that the objectivity and effectiveness of evaluation of the level of export-import potential of industrial enterprises is methodically ensured by: the system of partial indicators allowing for regular monitoring and diagnosing tendencies in the status and the use of the EIPE; the analytical tool – i.e. cluster, factor, and canonical analyzes to identify causal relationships in the components of potential and to determine the indicators of impact; the development and use of the EIPE, as well as the evaluation procedure itself, which is recommended for implementation in accordance with the appropriate stages.
Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix
International Nuclear Information System (INIS)
Franca, Fernando
1995-01-01
In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)
Energy Technology Data Exchange (ETDEWEB)
Franca, Fernando
1995-12-31
In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.
Rockers, Peter C; Tugwell, Peter; Røttingen, John-Arne; Bärnighausen, Till
2017-09-01
Although the number of quasi-experiments conducted by health researchers has increased in recent years, there clearly remains unrealized potential for using these methods for causal evaluation of health policies and programs globally. This article proposes five prescriptions for capturing the full value of quasi-experiments for health research. First, new funding opportunities targeting proposals that use quasi-experimental methods should be made available to a broad pool of health researchers. Second, administrative data from health programs, often amenable to quasi-experimental analysis, should be made more accessible to researchers. Third, training in quasi-experimental methods should be integrated into existing health science graduate programs to increase global capacity to use these methods. Fourth, clear guidelines for primary research and synthesis of evidence from quasi-experiments should be developed. Fifth, strategic investments should be made to continue to develop new innovations in quasi-experimental methodologies. Tremendous opportunities exist to expand the use of quasi-experimental methods to increase our understanding of which health programs and policies work and which do not. Health researchers should continue to expand their commitment to rigorous causal evaluation with quasi-experimental methods, and international institutions should increase their support for these efforts. Copyright © 2017 Elsevier Inc. All rights reserved.
Full-potential multiple scattering theory with space-filling cells for bound and continuum states.
Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R
2010-05-12
We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.
Transport coefficients of Quark-Gluon plasma with full QCD potential
J. P., Prasanth; Bannur, Vishnu M.
2018-05-01
The shear viscosity η, bulk viscosity ζ and their ratio with the entropy density, η / s, ζ / s have been studied in a quark-gluon plasma (QGP) within the cluster expansion method. The cluster expansion method allows us to include the interaction between the partons in the deconfined phase and to calculate the equation of state of quark-gluon plasma. It has been argued that the interactions present in the equation of state, the modified Cornell potential significantly contributes to the viscosity. The results obtained within our approaches agree with lattice quantum chromodynamics (LQCD) equation of state. We obtained η / s ≈ 0 . 128 within the temperature range T /Tc ∈ [ 0 . 9 , 1 . 5 ] which is very close to the theoretical lower bound η / s ≥ 1 /(4 π) in Yang-Mills theory. We also demonstrate that the effects of ζ / s at freezeout are possibly large.
Equation of motion method in appearance potential spectra of simple metals
International Nuclear Information System (INIS)
Tay, G.
2004-01-01
Full Text. The equation of motion method is applied to function Tk 1 K 2 K 3 K 4 which describes, the propagation of two particles in the presence of the core hole. Neglecting final state interactions and assuming constant matrix elements, X-ray yield and the associated appearance potential spectrum is found to depend on the convolution of the empty density of states above the Fermi level of the metal. (author)
Vijayakumar, R.; Shivaramu; Ramamurthy, N.; Ford, M. J.
2008-12-01
Here we report the first ever 137Cs Compton spectroscopy study of lithium fluoride. The spherical average Compton profiles of lithium fluoride are deduced from Compton scattering measurements on poly crystalline sample at gamma ray energy of 662 keV. To compare the experimental data, we have computed the spherical average Compton profiles using self-consistent Hartree-Fock wave functions employed on linear combination of atomic orbital (HF-LCAO) approximation. The directional Compton profiles and their anisotropic effects are also calculated using the same HF-LCAO approximation. The experimental spherical average profiles are found to be in good agreement with the corresponding HF-LCAO calculations and in qualitative agreement with Hartree-Fock free atom values. The present experimental isotropic and calculated directional profiles are also compared with the available experimental isotropic and directional Compton profiles using 59.54 and 159 keV γ-rays.
Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model
International Nuclear Information System (INIS)
Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En
2012-01-01
We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.
Application of potential harmonic expansion method to BEC ...
Indian Academy of Sciences (India)
We adopt the potential harmonics expansion method for an ab initio solu- ... commonly adopted mean-field theories, our method is capable of handling ..... potentials in self-consistent mean-field calculation [7] gives wrong results as the.
Pierron, Fabrice
2012-01-01
The Virtual Fields Method: Extracting Constitutive Mechanical Parameters from Full-field Deformation Measurements is the first book on the Virtual Fields Method (VFM), a technique to identify materials mechanical properties from full-field measurements. Firmly rooted with extensive theoretical description of the method, the book presents numerous examples of application to a wide range of materials (composites, metals, welds, biomaterials) and situations (static, vibration, high strain rate). The authors give a detailed training section with examples of progressive difficulty to lead the reader to program the VFM and include a set of commented Matlab programs as well as GUI Matlab-based software for more general situations. The Virtual Fields Method: Extracting Constitutive Mechanical Parameters from Full-field Deformation Measurements is an ideal book for researchers, engineers, and students interested in applying the VFM to new situations motivated by their research.
Application of the Asymptotic Taylor Expansion Method to Bistable Potentials
Directory of Open Access Journals (Sweden)
Okan Ozer
2013-01-01
Full Text Available A recent method called asymptotic Taylor expansion (ATEM is applied to determine the analytical expression for eigenfunctions and numerical results for eigenvalues of the Schrödinger equation for the bistable potentials. Optimal truncation of the Taylor series gives a best possible analytical expression for eigenfunctions and numerical results for eigenvalues. It is shown that the results are obtained by a simple algorithm constructed for a computer system using symbolic or numerical calculation. It is observed that ATEM produces excellent results consistent with the existing literature.
Methods to preserve potentially toxigenic fungi
Directory of Open Access Journals (Sweden)
Lucas Costa Guimarães
2014-01-01
Full Text Available Microorganisms are a source of many high-value compounds which are useful to every living being, such as humans, plants and animals. Since the process of isolating and improving a microorganism can be lengthy and expensive, preserving the obtained characteristic is of paramount importance, so the process does not need to be repeated. Fungi are eukaryotic, achlorophyllous, heterotrophic organisms, usually filamentous, absorb their food, can be either macro or microscopic, propagate themselves by means of spores and store glycogen as a source of storage. Fungi, while infesting food, may produce toxic substances such as mycotoxins. The great genetic diversity of the Kingdom Fungi renders the preservation of fungal cultures for many years relevant. Several international reference mycological culture collections are maintained in many countries. The methodologies that are most fit for preserving microorganisms for extended periods are based on lowering the metabolism until it reaches a stage of artificial dormancy . The goal of this study was to analyze three methods for potentially toxigenic fungal conservation (Castellani's, continuous subculture and lyophilization and to identify the best among them.
Directory of Open Access Journals (Sweden)
G Boroni
2017-03-01
Full Text Available Lattice Boltzmann Method (LBM has shown great potential in fluid simulations, but performance issues and difficulties to manage complex boundary conditions have hindered a wider application. The upcoming of Graphic Processing Units (GPU Computing offered a possible solution for the performance issue, and methods like the Immersed Boundary (IB algorithm proved to be a flexible solution to boundaries. Unfortunately, the implicit IB algorithm makes the LBM implementation in GPU a non-trivial task. This work presents a fully parallel GPU implementation of LBM in combination with IB. The fluid-boundary interaction is implemented via GPU kernels, using execution configurations and data structures specifically designed to accelerate each code execution. Simulations were validated against experimental and analytical data showing good agreement and improving the computational time. Substantial reductions of calculation rates were achieved, lowering down the required time to execute the same model in a CPU to about two magnitude orders.
International Nuclear Information System (INIS)
Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.
2005-01-01
Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found
Study of internal rotation in molecules using molecular orbital method in the CNDO/BW approximation
International Nuclear Information System (INIS)
Pedrosa, M.S.
1987-10-01
It is presented a LCAO-MO-SCF study of Internal Rotation for the molecules C 2 H 6 , CH 3 NH 2 , H 2 O 2 , and N 2 H 4 by ysing the CNDO/BW approximation and an M-center energy partition. Our results are compared with those obtained with the CNDO/2 approximation. It is shown that there are differences in the analysis of the process involved in the internal rotation barriers mechanism. Thus the interpretation of the results is strongly dependent on the parametrization used. (author) [pt
Microseismic imaging using a source-independent full-waveform inversion method
Wang, Hanchen
2016-09-06
Using full waveform inversion (FWI) to locate microseismic and image microseismic events allows for an automatic process (free of picking) that utilizes the full wavefield. However, waveform inversion of microseismic events faces incredible nonlinearity due to the unknown source location (space) and function (time). We develop a source independent FWI of microseismic events to invert for the source image, source function and the velocity model. It is based on convolving reference traces with the observed and modeled data to mitigate the effect of an unknown source ignition time. The adjoint-state method is used to derive the gradient for the source image, source function and velocity updates. The extended image for source wavelet in z axis is extracted to check the accuracy of the inverted source image and velocity model. Also the angle gather is calculated to see if the velocity model is correct. By inverting for all the source image, source wavelet and the velocity model, the proposed method produces good estimates of the source location, ignition time and the background velocity for part of the SEG overthrust model.
Microseismic imaging using a source-independent full-waveform inversion method
Wang, Hanchen
2016-01-01
Using full waveform inversion (FWI) to locate microseismic and image microseismic events allows for an automatic process (free of picking) that utilizes the full wavefield. However, waveform inversion of microseismic events faces incredible nonlinearity due to the unknown source location (space) and function (time). We develop a source independent FWI of microseismic events to invert for the source image, source function and the velocity model. It is based on convolving reference traces with the observed and modeled data to mitigate the effect of an unknown source ignition time. The adjoint-state method is used to derive the gradient for the source image, source function and velocity updates. The extended image for source wavelet in z axis is extracted to check the accuracy of the inverted source image and velocity model. Also the angle gather is calculated to see if the velocity model is correct. By inverting for all the source image, source wavelet and the velocity model, the proposed method produces good estimates of the source location, ignition time and the background velocity for part of the SEG overthrust model.
Full three-dimensional isotropic transformation media
International Nuclear Information System (INIS)
García-Meca, C; Martí, J; Martínez, A; Ortuño, R
2014-01-01
We present a method that enables the implementation of full three-dimensional (3D) transformation media with minimized anisotropy. It is based on a special kind of shape-preserving mapping and a subsequent optimization process. For sufficiently smooth transformations, the resulting anisotropy can be neglected, paving the way for practically realizable 3D devices. The method is independent of the considered wave phenomenon and can thus be applied to any field for which a transformational technique exists, such as acoustics or thermodynamics. Full 3D isotropy has an additional important implication for optical transformation media, as it eliminates the need for magnetic materials in many situations. To illustrate the potential of the method, we design 3D counterparts of transformation-based electromagnetic squeezers and bends. (paper)
On the Potential of Full Duplex Performance in 5G Ultra-Dense Small Cell Networks
DEFF Research Database (Denmark)
Gatnau, Marta; Fleischer, Marko; Berardinelli, Gilberto
2016-01-01
inter-cell interference and traffic constraints. In this paper, we first study the self-interference cancellation capabilities by using a real demonstrator. Results show that achieving ~110 dB of cancellation is already possible with the current available technology, thus providing the required level...... of isolation to build an operational full duplex node. Secondly, we investigate the inter-cell interference and traffic constraints impact on the full duplex performance in 5th generation systems. System level results show that both the traffic and the inter-cell interference can significantly reduce...... the potential gain of full duplex with respect to half duplex. However, for large traffic asymmetry, full duplex can boost the performance of the lightly loaded link....
Design of potentially active ligands for SH2 domains by molecular modeling methods
Directory of Open Access Journals (Sweden)
Hurmach V. V.
2014-07-01
Full Text Available Search for new chemical structures possessing specific biological activity is a complex problem that needs the use of the latest achievements of molecular modeling technologies. It is well known that SH2 domains play a major role in ontogenesis as intermediaries of specific protein-protein interactions. Aim. Developing an algorithm to investigate the properties of SH2 domain binding, search for new potential active compounds for the whole SH2 domains class. Methods. In this paper, we utilize a complex of computer modeling methods to create a generic set of potentially active compounds targeting universally at the whole class of SH2 domains. A cluster analysis of all available three-dimensional structures of SH2 domains was performed and general pharmacophore models were formulated. The models were used for virtual screening of collection of drug-like compounds provided by Enamine Ltd. Results. The design technique for library of potentially active compounds for SH2 domains class was proposed. Conclusions. The original algorithm of SH2 domains research with molecular docking method was developed. Using our algorithm, the active compounds for SH2 domains were found.
Superfield tadpole method for SUSY effective potential
International Nuclear Information System (INIS)
Srivastava, P.P.
1983-01-01
Superfield formulation of Weinberg's tadpole method to compute the effective potential in supersymmetric theories is illustrated by considering the general renormalizable action involving only chiral scalar superfields. Unconstrained superfield potentials are introduced to simplify the ''effective'' superfield propagator which is derived in a compact form. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Tandy, P.; Yu, Ming; Leahy, C.; Jayanthi, C. S.; Wu, S. Y. [Department of Physics and Astronomy, University of Louisville, Louisville, Kentucky 40292 (United States)
2015-03-28
An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.
Screening of Potential Remediation Methods for the 200-ZP-1 Operable Unit at the Hanford Site
Energy Technology Data Exchange (ETDEWEB)
Truex, Michael J.; Nimmons, Michael J.; Johnson, Christian D.; Dresel, P EVAN.; Murray, Christopher J.
2006-08-07
A screening-level evaluation of potential remediation methods for application to the contaminants of concern (COC) in the 200-ZP-1 Operable Unit at the Hanford Site was conducted based on the methods outlined in the Guidance for Conducting Remedial Investigations and Feasibility Studies under CERCLA Interim Final. The scope of this screening was to identify the most promising remediation methods for use in the more detailed analysis of remediation alternatives that will be conducted as part of the full feasibility study. The screening evaluation was conducted for the primary COC (potential major risk drivers). COC with similar properties were grouped for the screening evaluation. The screening evaluation was conducted in two primary steps. The initial screening step evaluated potential remediation methods based on whether they can be effectively applied within the environmental setting of the 200-ZP-1 Operable Unit for the specified contaminants. In the second step, potential remediation methods were screened using scoping calculations to estimate the scale of infrastructure, overall quantities of reagents, and conceptual approach for applying the method for each defined grouping of COC. Based on these estimates, each method was screened with respect to effectiveness, implementability, and relative cost categories of the CERCLA feasibility study screening process defined in EPA guidance.
Coupling Empowerment Based Application of Extension Method for Geothermal Potential Assessment
Directory of Open Access Journals (Sweden)
Qing Zhang
2018-01-01
Full Text Available Plenty of mathematics researches provide feasibility to calculate the weights of geothermal controlling factors and have been applied in geothermal potential assessment. In order to avoid the disadvantages of subjective and objective weighting calculation methods, an extension theory integrated weighting method was put forward, by combining with the process of AHP and mean variance method. The improved method can reach an agreement on subjective understanding of impact factors’ roles and data-based calculation weights. Then by replacing the point values with intervals, the extension theory was used in classification of geothermal assessment, according to extension judgment matrix. The evaluation results showed perfect performance in classification of impact factors, especially in Wudalianchi area, where 10 out of 11 selected impact factors agreed well with the actual evaluation grades. The study can provide a guidance for primary stage of geothermal investigation including the impact factor selection, weights calculation for impact factors, and the factors’ classification in geothermal assessment.
Pairs of chalcogen impurities in silicon
International Nuclear Information System (INIS)
Paula Junior, H.F. de.
1988-01-01
The electronic structure of complex defects in silicon involving oxygen and sulfur (O-O, S-O and S-S), occupying different positions in the host crystal is studied. It is shown that the many-electron effects (via configuration interaction) are important to describe the correct ground state. The orbital base set is obtained through the LCAO-MO-INDO/S method. (author) [pt
Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.
2018-04-01
We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.
Baryon interactions in lattice QCD: the direct method vs. the HAL QCD potential method
Iritani, T.; HAL QCD Collaboration
We make a detailed comparison between the direct method and the HAL QCD potential method for the baryon-baryon interactions, taking the $\\Xi\\Xi$ system at $m_\\pi= 0.51$ GeV in 2+1 flavor QCD and using both smeared and wall quark sources. The energy shift $\\Delta E_\\mathrm{eff}(t)$ in the direct method shows the strong dependence on the choice of quark source operators, which means that the results with either (or both) source are false. The time-dependent HAL QCD method, on the other hand, gives the quark source independent $\\Xi\\Xi$ potential, thanks to the derivative expansion of the potential, which absorbs the source dependence to the next leading order correction. The HAL QCD potential predicts the absence of the bound state in the $\\Xi\\Xi$($^1$S$_0$) channel at $m_\\pi= 0.51$ GeV, which is also confirmed by the volume dependence of finite volume energy from the potential. We also demonstrate that the origin of the fake plateau in the effective energy shift $\\Delta E_\\mathrm{eff}(t)$ at $t \\sim 1$ fm can be clarified by a few low-lying eigenfunctions and eigenvalues on the finite volume derived from the HAL QCD potential, which implies that the ground state saturation of $\\Xi\\Xi$($^1$S$_0$) requires $t \\sim 10$ fm in the direct method for the smeared source on $(4.3 \\ \\mathrm{fm})^3$ lattice, while the HAL QCD method does not suffer from such a problem.
A simple method for generating exactly solvable quantum mechanical potentials
Williams, B W
1993-01-01
A simple transformation method permitting the generation of exactly solvable quantum mechanical potentials from special functions solving second-order differential equations is reviewed. This method is applied to Gegenbauer polynomials to generate an attractive radial potential. The relationship of this method to the determination of supersymmetric quantum mechanical superpotentials is discussed, and the superpotential for the radial potential is also derived. (author)
Multilayer airdrome pavement modeling on the base of numeically-analythical method of potential
Directory of Open Access Journals (Sweden)
О.М. Шевченко
2004-04-01
Full Text Available There are problems of the take into account the multilayered foundation distributive properties which are ignored in the elementary case of Winkler foundation at calculation of constructions on the elastic foundation. In article the apparatus realization of numerically-analytical method of potential for a problem about stress and strain state analysis is considered for the multilayered pavement consisting from two isotropic layers with a separating layer between.
International Nuclear Information System (INIS)
Gennaro, Gisella; Katz, Luc; Souchay, Henri; Alberelli, Claudio; Maggio, Cosimo di
2005-01-01
A phantom study was performed in full-field digital mammography to investigate the opportunity and the magnitude of a possible dose reduction that would leave the image quality above the accepted thresholds associated with some classical phantoms. This preliminary work is intended to lay the groundwork for a future clinical study on the impact of dose reduction on clinical results. Three different mammography phantoms (ACR RMI 156, CIRS 11A and CDMAM 3.4) were imaged by a full-field digital mammography unit (GE Senographe 2000D) at different dose levels. Images were rated by three observers with softcopy reading and scoring methods specific to each phantom. Different types of data analysis were applied to the ACR (American College of Radiology) and the other two phantoms, respectively. With reference to the minimum acceptance score in screen/film accreditation programmes, the ACR phantom showed that about 45% dose reduction could be applied, while keeping the phantom scores above that threshold. A relative comparison was done for CIRS and CDMAM, for which no threshold is defined. CIRS scoring remained close to the reference level down to 40% dose reduction, the inter- and intra-observer variability being the main source of uncertainty. Contrast-detail curves provided by CDMAM overlapped down to 50% dose reduction, at least for object contrast values ranging between 30% and 3%. This multi-phantom study shows the potential of further reducing the dose in full-field digital mammography beyond the current values. A common dose reduction factor around 50% seems acceptable for all phantoms. However, caution is required before extrapolating the results for clinical use, given the limitations of these widely used phantoms, mainly related to their limited dynamic range and uniform background
Impact mitigation using kinematic constraints and the full space parameterization method
Energy Technology Data Exchange (ETDEWEB)
Morgansen, K.A.; Pin, F.G.
1996-02-01
A new method for mitigating unexpected impact of a redundant manipulator with an object in its environment is presented. Kinematic constraints are utilized with the recently developed method known as Full Space Parameterization (FSP). System performance criterion and constraints are changed at impact to return the end effector to the point of impact and halt the arm. Since large joint accelerations could occur as the manipulator is halted, joint acceleration bounds are imposed to simulate physical actuator limitations. Simulation results are presented for the case of a simple redundant planar manipulator.
Towards a Kohn-Sham potential via the optimized effective-potential method
International Nuclear Information System (INIS)
Norman, M.R.; Koelling, D.D.
1984-01-01
The optimized effective-potential (OEP) method is applied to a self-interaction-corrected local-spin-density (SIC-LSD) energy functional. The local potential which results has the useful properties of being both self-interaction free and orbital independent, and it can thus be regarded as a good approximation to the exact Kohn-Sham potential. A number of atomic systems are examined in the exchange-only and in the Ceperley-Alder exchange-correlation approximations. The resulting total energies are very close to those obtained by previous applications of the LSD-SIC functional. The resultant potentials are structurally similar to those derived by applying the OEP method to a Hartree-Fock Hamiltonian: showing much improved behavior over the local-spin-density approximation in both large- and small-r regions as well as the characteristic intershell cusplike structure. The eigenvalues have less formal significance than the more standard approaches, especially those for unoccupied orbitals which seem to have no significance whatsoever. Nonetheless, the highest occupied eigenvalue agrees closely with the conventional LSD-SIC value. However, for the deeper levels, each eigenvalue lies higher than the comparable eigenvalue of the conventional SIC, although lower than the eigenvalue of the LSD potential: the deeper the level, the larger the difference. This property follows from the nonvariational character of the eigenvalues, and it is shown that one can obtain realistic excitation spectra from this formalism by utilizing the appropriate variational quantity. The results obtained illustrate some of the less understood issues in the application of the Kohn-Sham procedure within density-functional theory
Development of an investigation method for redox condition of rocks by self potential (SP) method
International Nuclear Information System (INIS)
Kubota, Kenji; Inohara, Yoshiki; Oyama, Takahiro
2012-01-01
One of the major issues in subsurface disposal of low level radioactive wastes is that long term behaviors of sedimentary rocks can be affected by geochemical factors. Redox conditions can affect to corrosion of metal included in artificial barrier or wastes and adsorption characteristics of a nuclide. Therefore, it is necessary to develop a method for evaluating the redox conditions around natural barrier at waste facilities. In general, geochemical properties are acquired by rock samples or water sampling at a borehole. However, there is a possibility not to acquire data we want to evaluate. If geophysical methods are applied, redox conditions can be evaluated widely and briefly. There is a possibility that self potential (SP) and redox conditions have a correlation. So we have conducted self potential method around test caverns where redox front can be observed at the Rokkasho site. The results demonstrated that self potential decreased around redox front. There was a positive correlation between self potential and pH. One of the factors of self potential change is difference of elevation, however, self potential change around redox front was larger than that expected from elevation difference. Zeta potential is one of the important factors for determination of self potential, and it had a correlation with self potential or pH. Therefore, there is a possibility that self potential change occurs by geochemical condition changes around redox front, and redox condition can be detected by self potential method. (author)
Micro-seismic imaging using a source function independent full waveform inversion method
Wang, Hanchen; Alkhalifah, Tariq
2018-03-01
At the heart of micro-seismic event measurements is the task to estimate the location of the source micro-seismic events, as well as their ignition times. The accuracy of locating the sources is highly dependent on the velocity model. On the other hand, the conventional micro-seismic source locating methods require, in many cases manual picking of traveltime arrivals, which do not only lead to manual effort and human interaction, but also prone to errors. Using full waveform inversion (FWI) to locate and image micro-seismic events allows for an automatic process (free of picking) that utilizes the full wavefield. However, full waveform inversion of micro-seismic events faces incredible nonlinearity due to the unknown source locations (space) and functions (time). We developed a source function independent full waveform inversion of micro-seismic events to invert for the source image, source function and the velocity model. It is based on convolving reference traces with these observed and modeled to mitigate the effect of an unknown source ignition time. The adjoint-state method is used to derive the gradient for the source image, source function and velocity updates. The extended image for the source wavelet in Z axis is extracted to check the accuracy of the inverted source image and velocity model. Also, angle gathers is calculated to assess the quality of the long wavelength component of the velocity model. By inverting for the source image, source wavelet and the velocity model simultaneously, the proposed method produces good estimates of the source location, ignition time and the background velocity for synthetic examples used here, like those corresponding to the Marmousi model and the SEG/EAGE overthrust model.
Micro-seismic imaging using a source function independent full waveform inversion method
Wang, Hanchen
2018-03-26
At the heart of micro-seismic event measurements is the task to estimate the location of the source micro-seismic events, as well as their ignition times. The accuracy of locating the sources is highly dependent on the velocity model. On the other hand, the conventional micro-seismic source locating methods require, in many cases manual picking of traveltime arrivals, which do not only lead to manual effort and human interaction, but also prone to errors. Using full waveform inversion (FWI) to locate and image micro-seismic events allows for an automatic process (free of picking) that utilizes the full wavefield. However, full waveform inversion of micro-seismic events faces incredible nonlinearity due to the unknown source locations (space) and functions (time). We developed a source function independent full waveform inversion of micro-seismic events to invert for the source image, source function and the velocity model. It is based on convolving reference traces with these observed and modeled to mitigate the effect of an unknown source ignition time. The adjoint-state method is used to derive the gradient for the source image, source function and velocity updates. The extended image for the source wavelet in Z axis is extracted to check the accuracy of the inverted source image and velocity model. Also, angle gathers is calculated to assess the quality of the long wavelength component of the velocity model. By inverting for the source image, source wavelet and the velocity model simultaneously, the proposed method produces good estimates of the source location, ignition time and the background velocity for synthetic examples used here, like those corresponding to the Marmousi model and the SEG/EAGE overthrust model.
The essential theory of fast wave current drive with full wave method
International Nuclear Information System (INIS)
Liu Yan; Gong Xueyu; Yang Lei; Yin Chenyan; Yin Lan
2007-01-01
The full wave numerical method is developed for analyzing fast wave current drive in the range of ion cyclotron waves in tokamak plasmas, taking into account finite larmor radius effects and parallel dispersion. the physical model, the dispersion relation on the assumption of Finite Larmor Radius (FLR) effects and the form of full wave be used for computer simulation are developed. All of the work will contribute to further study of fast wave current drive. (authors)
Matsumoto, Kensaku; Okada, Takashi; Takeuchi, Atsuo; Yazawa, Masato; Uchibori, Sumio; Shimizu, Yoshihiko
Field Measurement of Self Potential Method using Copper Sulfate Electrode was performed in base of riverbank in WATARASE River, where has leakage problem to examine leakage characteristics. Measurement results showed typical S-shape what indicates existence of flow groundwater. The results agreed with measurement results by Ministry of Land, Infrastructure and Transport with good accuracy. Results of 1m depth ground temperature detection and Chain-Array detection showed good agreement with results of the Self Potential Method. Correlation between Self Potential value and groundwater velocity was examined model experiment. The result showed apparent correlation. These results indicate that the Self Potential Method was effective method to examine the characteristics of ground water of base of riverbank in leakage problem.
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
International Nuclear Information System (INIS)
Conte, Riccardo; Bowman, Joel M.; Houston, Paul L.
2014-01-01
A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm −1 for fitted interaction energies up to roughly 12 000 cm −1 . Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm −1 . The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm −1 . All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
Energy Technology Data Exchange (ETDEWEB)
Conte, Riccardo, E-mail: riccardo.conte@emory.edu, E-mail: jmbowma@emory.edu; Bowman, Joel M., E-mail: riccardo.conte@emory.edu, E-mail: jmbowma@emory.edu [Department of Chemistry and Cherry L. Emerson Center for Scientific Calculation, Emory University, Atlanta, Georgia 30322 (United States); Houston, Paul L., E-mail: paul.houston@cos.gatech.edu [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)
2014-04-21
A full-dimensional, global ab initio potential energy surface (PES) for the Ar-HOCO system is presented. The PES consists of a previous intramolecular ab initio PES for HOCO [J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo, J. Phys. Chem. A 116, 5057 (2012)], plus a new permutationally invariant interaction potential based on fitting 12 432 UCCSD(T)-F12a/aVDZ counterpoise-corrected energies. The latter has a total rms fitting error of about 25 cm{sup −1} for fitted interaction energies up to roughly 12 000 cm{sup −1}. Two additional fits are presented. One is a novel very compact permutational invariant representation, which contains terms only involving the Ar-atom distances. The rms fitting error for this fit is 193 cm{sup −1}. The other fit is the widely used pairwise one. The pairwise fit to the entire data set has an rms fitting error of 427 cm{sup −1}. All of these potentials are used in preliminary classical trajectory calculations of energy transfer with a focus on comparisons with the results using the benchmark potential.
Dynamical interaction of He atoms with metal surfaces: Charge transfer processes
International Nuclear Information System (INIS)
Flores, F.; Garcia Vidal, F.J.; Monreal, R.
1993-01-01
A self-consistent Kohn-Sham LCAO method is presented to calculate the charge transfer processes between a He * -atom and metal surfaces. Intra-atomic correlation effects are taken into account by considering independently each single He-orbital and by combining the different charge transfer processes into a set of dynamical rate equations for the different ion charge fractions. Our discussion reproduces qualitatively the experimental evidence and gives strong support to the method presented here. (author). 24 refs, 4 figs
Realizing the full potential of a RITA spectrometer
DEFF Research Database (Denmark)
Lefmann, K.; Niedermayer, C.; Abrahamsen, A.B.
2006-01-01
The “re-invented triple-axis spectrometer (RITA) concept has existed for a decade. Recent developments at RITA-2 at PSI, have revealed more of the potential of this instrument class. We demonstrate the performance of the multi-blade imaging mode, which has been applied e.g. to studies of dispersion...... relations and emphasize the power of this mode in combination with the low background of RITA-2. In addition, we present other ways of utilizing the position sensitive detector in a RITA instrument. Simulations of a planned upgrade of the guide-monochromator system at RITA-2 have shown a potential...
Extended discrete-ordinate method considering full polarization state
International Nuclear Information System (INIS)
Box, Michael A.; Qin Yi
2006-01-01
This paper presents an extension to the standard discrete-ordinate method (DOM) to consider generalized sources including: beam sources which can be placed at any (vertical) position and illuminate in any direction, thermal emission from the atmosphere and angularly distributed sources which illuminate from a surface as continuous functions of zenith and azimuth angles. As special cases, the thermal emission from the surface and deep space can be implemented as angularly distributed sources. Analytical-particular solutions for all source types are derived using the infinite medium Green's function. Radiation field zenith angle interpolation using source function integration is developed for all source types. The development considers the full state of polarization, including the sources (as applicable) and the (BRDF) surface, but the development can be reduced easily to scalar problems and is ready to be implemented in a single set of code for both scalar and vector radiative transfer computation
Directory of Open Access Journals (Sweden)
Li Yuting
2015-10-01
Full Text Available Potential drop techniques are of two types: the direct current potential drop (DCPD technique and alternating current potential drop (ACPD technique, and both of them are used in nondestructive testing. ACPD, as a kind of valid method in sizing metal cracks, has been applied to evaluate metal structures. However, our review of most available approaches revealed that some improvements can be done in measuring depth of metal bottom crack by means of ACPD, such as accuracy and sensitivity of shallow crack. This paper studied a novel method which utilized the slope of voltage ratio-frequency curve to solve bottom crack depth by using a simple mathematic equation based on finite element analysis. It is found that voltage ratio varies linearly with frequency in the range of 5-15 Hz; this range is slightly higher than the equivalent frequency and lower than semi-permeable frequency. Simulation and experiment show that the novel method can measure the bottom crack depth accurately.
Micro-seismic imaging using a source function independent full waveform inversion method
Wang, Hanchen; Alkhalifah, Tariq Ali
2018-01-01
hand, the conventional micro-seismic source locating methods require, in many cases manual picking of traveltime arrivals, which do not only lead to manual effort and human interaction, but also prone to errors. Using full waveform inversion (FWI
Combined full ﬁeld stress and strain measurement methods for granular materials
Directory of Open Access Journals (Sweden)
Broere W.
2010-06-01
Full Text Available The current paper re-introduces the photoelastic measurement method in experimental geomechanics. A full-ﬁeld phase stepping polariscope suitable for geomechanical model tests has been developed. Additional constraints on the measurement and mechanical setup arising from geomechanical test conditions are outlined as well as the opportunity to measure the displacement ﬁelds in the sample with digital image correlation. The capability of the current setup in retrieving the stress and strain ﬁeld in a granular material is demonstrated.
An analysis of pipe degradation shape using potential drop method
International Nuclear Information System (INIS)
Jegal, S.; Lee, S. H.
1999-01-01
The Potential Drop (PD) method, one of NDE (Non-Destructive Evaluation) method is used to analyze the thickness distribution of pipes degraded by FAC (Flow Accelerated Corrosion). A DCPD (Direct Current Potential Drop) system which can measure PD for direct current was made, and the specimens with line defects and cylinder type defects have been used for experiments to prove the theory of Potential Drop method and to find out the effects of each factors. The experiment to find out defect distributions has been performed and it is found that PD method can analyze almost correct position of defects
Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni
Shuttleworth, I.G.
2015-01-01
© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.
Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni
Shuttleworth, I.G.
2015-11-01
© 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.
Realizing the full potential of a RITA spectrometer
International Nuclear Information System (INIS)
Lefmann, K.; Niedermayer, Ch.; Abrahamsen, A.B.; Bahl, C.R.H.; Christensen, N.B.; Jacobsen, H.S.; Larsen, T.L.; Haefliger, P.; Filges, U.; Ronnow, H.M.
2006-01-01
The 're-invented triple-axis spectrometer (RITA) concept has existed for a decade. Recent developments at RITA-2 at PSI, have revealed more of the potential of this instrument class. We demonstrate the performance of the multi-blade imaging mode, which has been applied e.g. to studies of dispersion relations and emphasize the power of this mode in combination with the low background of RITA-2. In addition, we present other ways of utilizing the position sensitive detector in a RITA instrument. Simulations of a planned upgrade of the guide-monochromator system at RITA-2 have shown a potential to increase the flux at the sample position by a factor 5
Realizing the full potential of a RITA spectrometer
Energy Technology Data Exchange (ETDEWEB)
Lefmann, K. [Riso National Laboratory, Frederiksborgvej 399, DK-4000 Roskilde (Denmark)]. E-mail: kim.lefmann@risoe.dk; Niedermayer, Ch. [Laboratory for Neutron Scattering, ETH-Zuerich and Paul Scherrer Institut, CH-5232 Villilgen (Switzerland); Abrahamsen, A.B. [Riso National Laboratory, Frederiksborgvej 399, DK-4000 Roskilde (Denmark); Bahl, C.R.H. [Riso National Laboratory, Frederiksborgvej 399, DK-4000 Roskilde (Denmark); Christensen, N.B. [Riso National Laboratory, Frederiksborgvej 399, DK-4000 Roskilde (Denmark): Laboratory for Neutron Scattering, ETH-Zuerich and Paul Scherrer Institut, CH-5232 Villilgen (Switzerland); Jacobsen, H.S. [Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen O (Denmark); Larsen, T.L. [Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen O (Denmark); Haefliger, P. [Laboratory for Neutron Scattering, ETH-Zuerich and Paul Scherrer Institut, CH-5232 Villilgen (Switzerland); Filges, U. [Laboratory for Neutron Scattering, ETH-Zuerich and Paul Scherrer Institut, CH-5232 Villilgen (Switzerland); Ronnow, H.M. [Laboratory for Neutron Scattering, ETH-Zuerich and Paul Scherrer Institut, CH-5232 Villilgen (Switzerland)
2006-11-15
The 're-invented triple-axis spectrometer (RITA) concept has existed for a decade. Recent developments at RITA-2 at PSI, have revealed more of the potential of this instrument class. We demonstrate the performance of the multi-blade imaging mode, which has been applied e.g. to studies of dispersion relations and emphasize the power of this mode in combination with the low background of RITA-2. In addition, we present other ways of utilizing the position sensitive detector in a RITA instrument. Simulations of a planned upgrade of the guide-monochromator system at RITA-2 have shown a potential to increase the flux at the sample position by a factor 5.
A full digital approach to the TDCR method
International Nuclear Information System (INIS)
Mini, Giuliano; Pepe, Francesco; Tintori, Carlo; Capogni, Marco
2014-01-01
Current state of the art solutions based on the Triple to Double Coincidence Ratio method are generally large size, heavy-weight and not transportable systems. This is due, on one side, to large detectors and scintillation chambers and, on the other, to bulky analog electronics for data acquisition. CAEN developed a new, full digital approach to TDCR technique based on a portable, stand-alone, high-speed multichannel digitizer, on-board Digital Pulse Processing and dedicated DAQ software that emulates the well-known MAC3 analog board. - Highlights: • CAEN Desktop Digitizers used to emulate the MAC3 analog board in TDCR acquisition. • Spectroscopic application of the CAEN digitizers to the TDCR for charge spectra. • Development of two different softwares by CAEN and ENEA-INMRI for TDCR analysis. • Single electron peak obtained by CAEN digitizer and ENEA-INMRI portable TDCR. • Measurements of 90 Sr/ 90 Y by the new TDCR device equipped with CAEN digitizers
Extended discrete-ordinate method considering full polarization state
Energy Technology Data Exchange (ETDEWEB)
Box, Michael A. [School of Physics, University of New South Wales (Australia)]. E-mail: m.box@unsw.edu.au; Qin Yi [School of Physics, University of New South Wales (Australia)]. E-mail: yi.qin@csiro.au
2006-01-15
This paper presents an extension to the standard discrete-ordinate method (DOM) to consider generalized sources including: beam sources which can be placed at any (vertical) position and illuminate in any direction, thermal emission from the atmosphere and angularly distributed sources which illuminate from a surface as continuous functions of zenith and azimuth angles. As special cases, the thermal emission from the surface and deep space can be implemented as angularly distributed sources. Analytical-particular solutions for all source types are derived using the infinite medium Green's function. Radiation field zenith angle interpolation using source function integration is developed for all source types. The development considers the full state of polarization, including the sources (as applicable) and the (BRDF) surface, but the development can be reduced easily to scalar problems and is ready to be implemented in a single set of code for both scalar and vector radiative transfer computation.
Zhang, Zhendong
2017-07-11
Full waveform inversion for reection events is limited by its linearized update re-quirements given by a process equivalent to migration. Unless the background velocity model is reasonably accurate, the resulting gradient can have an inaccurate update direction leading the inversion to converge what we refer to as local minima of the objective function. In our approach, we consider mild lateral variation in the model, and thus, use a gradient given by the oriented time-domain imaging method. Specifically, we apply the oriented time-domain imaging on the data residual to obtain the geometrical features of the velocity perturbation. After updating the model in the time domain, we convert the perturbation from the time domain to depth using the average velocity. Considering density is constant, we can expand the conventional 1D impedance inversion method to 2D or 3D velocity inversion within the process of full waveform inversion. This method is not only capable of inverting for velocity, but it is also capable of retrieving anisotropic parameters relying on linearized representations of the reection response. To eliminate the cross-talk artifacts between different parameters, we utilize what we consider being an optimal parametrization for this step. To do so, we extend the prestack time-domain migration image in incident angle dimension to incorporate angular dependence needed by the multiparameter inversion. For simple models, this approach provides an efficient and stable way to do full waveform inversion or modified seismic inversion and makes the anisotropic inversion more practicable. The proposed method still needs kinematically accurate initial models since it only recovers the high-wavenumber part as conventional full waveform inversion method does. Results on synthetic data of isotropic and anisotropic cases illustrate the benefits and limitations of this method.
Chui, Siu Lit; Lu, Ya Yan
2004-03-01
Wide-angle full-vector beam propagation methods (BPMs) for three-dimensional wave-guiding structures can be derived on the basis of rational approximants of a square root operator or its exponential (i.e., the one-way propagator). While the less accurate BPM based on the slowly varying envelope approximation can be efficiently solved by the alternating direction implicit (ADI) method, the wide-angle variants involve linear systems that are more difficult to handle. We present an efficient solver for these linear systems that is based on a Krylov subspace method with an ADI preconditioner. The resulting wide-angle full-vector BPM is used to simulate the propagation of wave fields in a Y branch and a taper.
Directory of Open Access Journals (Sweden)
Mohammad Amzad Hossain
2014-09-01
Full Text Available Objective: To select best extraction method for the isolated antioxidant compounds from the stems of Adenium obesum. Methods: Two methods used for the extraction are Soxhlet and maceration methods. Methanol solvent was used for both extraction method. The methanol crude extract was defatted with water and extracted successively with hexane, chloroform, ethyl acetate and butanol solvents. The antioxidant potential for all crude extracts were determined by using 1, 1-diphenyl-2- picrylhydrazyl method. Results: The percentage of extraction yield by Soxhlet method is higher compared to maceration method. The antioxidant potential for methanol and its derived fractions by Soxhlet extractor method was highest in ethyl acetate and lowest in hexane crude extracts and found in the order of ethyl acetate>butanol>water>chloroform>methanol>hexane. However, the antioxidant potential for methanol and its derived fractions by maceration method was highest in butanol and lowest in hexane followed in the order of butanol>methanol>chloroform>water>ethyl acetate>hexane. Conclusions: The results showed that isolate antioxidant compounds effected on the extraction method and condition of extraction.
A study of potential energy curves from the model space quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Ohtsuka, Yuhki; Ten-no, Seiichiro, E-mail: tenno@cs.kobe-u.ac.jp [Department of Computational Sciences, Graduate School of System Informatics, Kobe University, Nada-ku, Kobe 657-8501 (Japan)
2015-12-07
We report on the first application of the model space quantum Monte Carlo (MSQMC) to potential energy curves (PECs) for the excited states of C{sub 2}, N{sub 2}, and O{sub 2} to validate the applicability of the method. A parallel MSQMC code is implemented with the initiator approximation to enable efficient sampling. The PECs of MSQMC for various excited and ionized states are compared with those from the Rydberg-Klein-Rees and full configuration interaction methods. The results indicate the usefulness of MSQMC for precise PECs in a wide range obviating problems concerning quasi-degeneracy.
International Nuclear Information System (INIS)
Seddigi, Z.S.
2004-01-01
We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)
Energy Technology Data Exchange (ETDEWEB)
Amari, S., E-mail: siham_amari@yahoo.fr [Faculté des Sciences de la Nature et de la Vie, Université Hassiba Benbouali, Chlef, 02000 (Algeria); Bouhafs, B. [Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbés, Sidi Bel-Abbés, 22000 (Algeria)
2016-09-15
Based on the first-principles methods, the structural, elastic, electronic, properties and magnetic ordering of californium monopnictides CfX (X = P) have been studied using the full-potential augmented plane wave plus local orbitals (FP-L/APW + lo) method within the framework of density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (U is the Hubbard correction). The GGA+U method is applied to the rare-earth 5f states. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. In order to gain further information, we have calculated Young’s modulus, shear modulus, anisotropy factor and Kleinman parameter by the aid of the calculated elastic constants. The results mainly show that californium monopnictides CfX (X = P) have an antiferromagnetic spin ordering. Density of states (DOS) and charge densities for both compounds are also computed in the NaCl (B1) structure.
Wang, Xiaohui; Foos, David H.; Doran, James; Rogers, Michael K.
2004-05-01
Full-leg and full-spine imaging with standard computed radiography (CR) systems requires several cassettes/storage phosphor screens to be placed in a staggered arrangement and exposed simultaneously to achieve an increased imaging area. A method has been developed that can automatically and accurately stitch the acquired sub-images without relying on any external reference markers. It can detect and correct the order, orientation, and overlap arrangement of the subimages for stitching. The automatic determination of the order, orientation, and overlap arrangement of the sub-images consists of (1) constructing a hypothesis list that includes all cassette/screen arrangements, (2) refining hypotheses based on a set of rules derived from imaging physics, (3) correlating each consecutive sub-image pair in each hypothesis and establishing an overall figure-of-merit, (4) selecting the hypothesis of maximum figure-of-merit. The stitching process requires the CR reader to over scan each CR screen so that the screen edges are completely visible in the acquired sub-images. The rotational displacement and vertical displacement between two consecutive sub-images are calculated by matching the orientation and location of the screen edge in the front image and its corresponding shadow in the back image. The horizontal displacement is estimated by maximizing the correlation function between the two image sections in the overlap region. Accordingly, the two images are stitched together. This process is repeated for the newly stitched composite image and the next consecutive sub-image until a full-image composite is created. The method has been evaluated in both phantom experiments and clinical studies. The standard deviation of image misregistration is below one image pixel.
Method of angular potential functions. Hypernuclei
Energy Technology Data Exchange (ETDEWEB)
Gorbatov, A M [Kalininskij Gosudarstvennyj Univ. USSR
1979-01-01
The method of microscopic calculation of hypernuclei with realistic ..lambda..N interaction is developed. It is shown that the ..lambda..+core model and the model of collective motion of the hypernuclear baryons cannot yield correct values of the B/sub ..lambda../-particle separation energy. The first starting point of the method is introduction of the rho collective variable of nucleons and the distance of the ..lambda.. particle from the center-of-inertia of the rho/sub ..lambda../ nucleons (or a universal collective variable which is the same for all particles). The second starting point is the building of the physical bases for the NN and ..lambda..N interaction in the space of multidimensional angles. The convergence of the ..lambda..N potential harmonic expansion is studied for various amplitudes and radii of the ..lambda..N potential with the /sub ..lambda..//sup 5/ He hypernucleous as an example. The ..lambda..-particle induced excitation probability of collective and single-particle degrees of freedom of the core is estimated. The single-particle excitations of zero orbital momentum nucleons are shown to dominate.
Developmental instability in German Iris flower as a potential biomonitoring method
Directory of Open Access Journals (Sweden)
Barišić-Klisarić Nataša
2016-01-01
Full Text Available In light of the increasing need for appropriate, cost-effective detection methods of anthropogenic pollution, we evaluated the biomonitoring potential of flower developmental instability (DI on a widely planted decorative species, Iris germanica, under in situ conditions. DI was measured by fluctuating and radial asymmetries of parts of Iris germanica perianth (810 fall lengths and widths, from clones already growing in two distinct types of habitats with contrasting levels of anthropogenic pollution: in unpolluted (rural areas, Novi Banovci, Stari Banovci and Belegiš (flowers from 137 clones sampled, and in a polluted (urban Belgrade metropolitan area (flowers from 133 clones sampled. Our results revealed significantly higher flower radial asymmetry in the polluted habitats compared to unpolluted ones (for three out of four univariate indices, as well as both multivariate ones, but failed to detect a similar effect on fluctuating asymmetry indices. The results of our study therefore demonstrate the potential of DI (when estimated by flower radial asymmetry in Iris germanica as a cost-effective biomonitoring method for in situ pollution detection based on readily measurable flower parts and moderate sample sizes. [Projekat Ministarstva nauke Republike Srbije, br. 173025: Evolution in heterogeneous environments: mechanisms of adaptation, biomonitoring and conservation of biodiversity
Phycoremediation as a potential water decontamination method
International Nuclear Information System (INIS)
Tatarova, D.; Galanda, D.; Kuruc, J.
2017-01-01
In experiments, we focused on the determination of the phycoremediation potential of Chlamydomonas reinhardtii and Scenedesmus obliquus in targeted contaminated aqueous solutions containing radioisotopes 137 Cs and 6 0Co. Microalgae were selected based on their high bioremediation capability. Phycoremediation potential was determined by monitoring the effect of different pH values between pH 2 to pH 9 as well as by monitoring the decrease in activity of the solution over time. Cultivation of microalgae took place in 12 h/12 h light/dark light mode in blue and red light, which promotes plant growth at room temperature. In order to determine the micro-sorption capacity, a method was used to determine the concentration of microns using a Buerker cell in parallel with the spectrophotometric method. (authors)
International Nuclear Information System (INIS)
Zhao Xuefeng; Wang Chuanke; Hu Feng; Kuang Longyu; Wang Zhebin; Li Sanwei; Liu Shengye; Jiang Gang
2011-01-01
The spatial distribution of backscatter light is very important for understanding the production of backscatter light. The experimental method of spatial distribution of full aperture backscatter light is based on the circular PIN array composed of concentric orbicular multi-PIN detectors. The image of backscatter light spatial distribution of full aperture SBS is obtained by measuring spatial distribution of full aperture backscatter light using the method in the experiment of laser hohlraum targets interaction at 'Shenguang II'. A preliminary method to measure spatial distribution of full aperture backscatter light is established. (authors)
Application of potential harmonic expansion method to BEC
Indian Academy of Sciences (India)
We adopt the potential harmonics expansion method for an ab initio solution of the many-body system in a Bose condensate containing interacting bosons. Unlike commonly adopted mean-field theories, our method is capable of handling two-body correlation properly. We disregard three- and higher-body correlations.
Assessment of Soil Liquefaction Potential Based on Numerical Method
DEFF Research Database (Denmark)
Choobasti, A. Janalizadeh; Vahdatirad, Mohammad Javad; Torabi, M.
2012-01-01
Paying special attention to geotechnical hazards such as liquefaction in huge civil projects like urban railways especially in susceptible regions to liquefaction is of great importance. A number of approaches to evaluate the potential for initiation of liquefaction, such as Seed and Idriss...... simplified method have been developed over the years. Although simplified methods are available in calculating the liquefaction potential of a soil deposit and shear stresses induced at any point in the ground due to earthquake loading, these methods cannot be applied to all earthquakes with the same...... accuracy, also they lack the potential to predict the pore pressure developed in the soil. Therefore, it is necessary to carry out a ground response analysis to obtain pore pressures and shear stresses in the soil due to earthquake loading. Using soil historical, geological and compositional criteria...
Comparative study of methods for potential and actual evapotranspiration determination
International Nuclear Information System (INIS)
Kolev, B.
2004-01-01
Two types of methods for potential and actual evapotranspiration determining were compared. The first type includes neutron gauge, tensiometers, gypsum blocks and lysimeters. The actual and potential evapotranspiration were calculated by water balance equation. The second type of methods used a simulation model for all calculation. The aim of this study was not only to compare and estimate the methods using. It was mainly pointed on calculations of water use efficiency and transpiration coefficient in potential production situation. This makes possible to choose the best way for water consumption optimization for a given crop. The final results find with the best of the methods could be used for applying the principles of sustainable agriculture in random region of Bulgarian territory. (author)
Comparison of three methods for the estimation of cross-shock electric potential using Cluster data
Directory of Open Access Journals (Sweden)
A. P. Dimmock
2011-05-01
Full Text Available Cluster four point measurements provide a comprehensive dataset for the separation of temporal and spatial variations, which is crucial for the calculation of the cross shock electrostatic potential using electric field measurements. While Cluster is probably the most suited among present and past spacecraft missions to provide such a separation at the terrestrial bow shock, it is far from ideal for a study of the cross shock potential, since only 2 components of the electric field are measured in the spacecraft spin plane. The present paper is devoted to the comparison of 3 different techniques that can be used to estimate the potential with this limitation. The first technique is the estimate taking only into account the projection of the measured components onto the shock normal. The second uses the ideal MHD condition E·B = 0 to estimate the third electric field component. The last method is based on the structure of the electric field in the Normal Incidence Frame (NIF for which only the potential component along the shock normal and the motional electric field exist. All 3 approaches are used to estimate the potential for a single crossing of the terrestrial bow shock that took place on the 31 March 2001. Surprisingly all three methods lead to the same order of magnitude for the cross shock potential. It is argued that the third method must lead to more reliable results. The effect of the shock normal inaccuracy is investigated for this particular shock crossing. The resulting electrostatic potential appears too high in comparison with the theoretical results for low Mach number shocks. This shows the variability of the potential, interpreted in the frame of the non-stationary shock model.
Improved Full-Newton Step O(nL) Infeasible Interior-Point Method for Linear Optimization
Gu, G.; Mansouri, H.; Zangiabadi, M.; Bai, Y.Q.; Roos, C.
2009-01-01
We present several improvements of the full-Newton step infeasible interior-point method for linear optimization introduced by Roos (SIAM J. Optim. 16(4):1110–1136, 2006). Each main step of the method consists of a feasibility step and several centering steps. We use a more natural feasibility step,
Method of renormalization potential for one model of Hartree-Fock-Slater type
Zasorin, Y V
2002-01-01
A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential
Is Drug Use Related to the Choice of Potentially More Harmful Methods in Suicide Attempts?
Directory of Open Access Journals (Sweden)
Dartiu Xavier Da Silveira
2014-01-01
Full Text Available Objective To identify whether drug abuse is a risk factor for potentially more harmful methods of suicide attempts that could predict suicide completion in the future. Methods: The study involved the assessment of 86 patients who attempted suicide and who were admitted to the emergency ward of a Southwestern Brazilian general hospital. Results: Most patients were women (84.9%, young adults (30.53 ± 10.4 years, and single (61.6%. Recent drug use was reported by 53.5%, and 25.6% reported the use of drugs during the 24-hour period immediately before the suicide attempt. Most patients (75.6% ingested pills when attempting suicide–-a method considered potentially less harmful. Hanging, jumping, gas inhaling, and wrist cutting accounted for 22.2% of the attempts. Considering dual diagnoses, 54.7% presented with a depressive disorder, 8.1% with a disorder on the impulse control spectrum, and 26.7% reported an associated clinical condition. Recent drug use was predictive of the severity of the suicide attempt, as it was reported by 81% of those who engaged in more harmful attempts and by 46.2% of those who used less harmful methods ( P < 0.01; odds ratio = 4.96; confidence interval: 1.5–16.4. Conclusion: The identified variables associated with the use of potentially more harmful methods in suicide attempts were gender (male, presence of an impulsive control disorder, and recent use of psychoactive drugs.
International Nuclear Information System (INIS)
Arum Sari, Resita; Suparmi, A; Cari, C
2016-01-01
The Dirac equation for Eckart potential and trigonometric Manning Rosen potential with exact spin symmetry is obtained using an asymptotic iteration method. The combination of the two potentials is substituted into the Dirac equation, then the variables are separated into radial and angular parts. The Dirac equation is solved by using an asymptotic iteration method that can reduce the second order differential equation into a differential equation with substitution variables of hypergeometry type. The relativistic energy is calculated using Matlab 2011. This study is limited to the case of spin symmetry. With the asymptotic iteration method, the energy spectra of the relativistic equations and equations of orbital quantum number l can be obtained, where both are interrelated between quantum numbers. The energy spectrum is also numerically solved using the Matlab software, where the increase in the radial quantum number n r causes the energy to decrease. The radial part and the angular part of the wave function are defined as hypergeometry functions and visualized with Matlab 2011. The results show that the disturbance of a combination of the Eckart potential and trigonometric Manning Rosen potential can change the radial part and the angular part of the wave function. (paper)
Validation study of core analysis methods for full MOX BWR
International Nuclear Information System (INIS)
2013-01-01
JNES has been developing a technical database used in reviewing validation of core analysis methods of LWRs in the coming occasions: (1) confirming the core safety parameters of the initial core (one-third MOX core) through a full MOX core in Oma Nuclear Power Plant, which is under the construction, (2) licensing high-burnup MOX cores in the future and (3) reviewing topical reports on core analysis codes for safety design and evaluation. Based on the technical database, JNES will issue a guide of reviewing the core analysis methods used for safety design and evaluation of LWRs. The database will be also used for validation and improving of core analysis codes developed by JNES. JNES has progressed with the projects: (1) improving a Doppler reactivity analysis model in a Monte Carlo calculation code MVP, (2) sensitivity study of nuclear cross section date on reactivity calculation of experimental cores composed of UO 2 and MOX fuel rods, (3) analysis of isotopic composition data for UO 2 and MOX fuels and (4) the guide of reviewing the core analysis codes and others. (author)
Validation study of core analysis methods for full MOX BWR
Energy Technology Data Exchange (ETDEWEB)
NONE
2013-08-15
JNES has been developing a technical database used in reviewing validation of core analysis methods of LWRs in the coming occasions: (1) confirming the core safety parameters of the initial core (one-third MOX core) through a full MOX core in Oma Nuclear Power Plant, which is under the construction, (2) licensing high-burnup MOX cores in the future and (3) reviewing topical reports on core analysis codes for safety design and evaluation. Based on the technical database, JNES will issue a guide of reviewing the core analysis methods used for safety design and evaluation of LWRs. The database will be also used for validation and improving of core analysis codes developed by JNES. JNES has progressed with the projects: (1) improving a Doppler reactivity analysis model in a Monte Carlo calculation code MVP, (2) sensitivity study of nuclear cross section date on reactivity calculation of experimental cores composed of UO{sub 2} and MOX fuel rods, (3) analysis of isotopic composition data for UO{sub 2} and MOX fuels and (4) the guide of reviewing the core analysis codes and others. (author)
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)
2016-07-28
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.
Directory of Open Access Journals (Sweden)
Vera Moliadze
2014-01-01
Full Text Available The common aim of transcranial stimulation methods is the induction or alterations of cortical excitability in a controlled way. Significant effects of each individual stimulation method have been published; however, conclusive direct comparisons of many of these methods are rare. The aim of the present study was to compare the efficacy of three widely applied stimulation methods inducing excitability enhancement in the motor cortex: 1 mA anodal transcranial direct current stimulation (atDCS, intermittent theta burst stimulation (iTBS, and 1 mA transcranial random noise stimulation (tRNS within one subject group. The effect of each stimulation condition was quantified by evaluating motor-evoked-potential amplitudes (MEPs in a fixed time sequence after stimulation. The analyses confirmed a significant enhancement of the M1 excitability caused by all three types of active stimulations compared to sham stimulation. There was no significant difference between the types of active stimulations, although the time course of the excitatory effects slightly differed. Among the stimulation methods, tRNS resulted in the strongest and atDCS significantly longest MEP increase compared to sham. Different time courses of the applied stimulation methods suggest different underlying mechanisms of action. Better understanding may be useful for better targeting of different transcranial stimulation techniques.
A regularization method for extrapolation of solar potential magnetic fields
Gary, G. A.; Musielak, Z. E.
1992-01-01
The mathematical basis of a Tikhonov regularization method for extrapolating the chromospheric-coronal magnetic field using photospheric vector magnetograms is discussed. The basic techniques show that the Cauchy initial value problem can be formulated for potential magnetic fields. The potential field analysis considers a set of linear, elliptic partial differential equations. It is found that, by introducing an appropriate smoothing of the initial data of the Cauchy potential problem, an approximate Fourier integral solution is found, and an upper bound to the error in the solution is derived. This specific regularization technique, which is a function of magnetograph measurement sensitivities, provides a method to extrapolate the potential magnetic field above an active region into the chromosphere and low corona.
An Online Full-Body Motion Recognition Method Using Sparse and Deficient Signal Sequences
Directory of Open Access Journals (Sweden)
Chengyu Guo
2014-01-01
Full Text Available This paper presents a method to recognize continuous full-body human motion online by using sparse, low-cost sensors. The only input signals needed are linear accelerations without any rotation information, which are provided by four Wiimote sensors attached to the four human limbs. Based on the fused hidden Markov model (FHMM and autoregressive process, a predictive fusion model (PFM is put forward, which considers the different influences of the upper and lower limbs, establishes HMM for each part, and fuses them using a probabilistic fusion model. Then an autoregressive process is introduced in HMM to predict the gesture, which enables the model to deal with incomplete signal data. In order to reduce the number of alternatives in the online recognition process, a graph model is built that rejects parts of motion types based on the graph structure and previous recognition results. Finally, an online signal segmentation method based on semantics information and PFM is presented to finish the efficient recognition task. The results indicate that the method is robust with a high recognition rate of sparse and deficient signals and can be used in various interactive applications.
Directory of Open Access Journals (Sweden)
Hee-Jong Choi
2011-12-01
Full Text Available In the present study, a new hull panel generation algorithm, namely panel cutting method, was developed to predict flow phenomena around a ship using the Rankine source potential based panel method, where the iterative method was used to satisfy the nonlinear free surface condition and the trim and sinkage of the ship was taken into account. Numerical computations were performed to investigate the validity of the proposed hull panel generation algorithm for Series 60 (CB=0.60 hull and KRISO container ship (KCS, a container ship designed by Maritime and Ocean Engineering Research Institute (MOERI. The computational results were validated by comparing with the existing experimental data.
The development of management information systems for running machines at full potential
Energy Technology Data Exchange (ETDEWEB)
Steel, W.T.
1988-08-01
Statistics show that in the UK in the month of March 1988, coal face machines ran on average 114 minutes per machine shift. The average for the financial year 1987/88 was 110 minutes, which was 34% of available time. Since January 1986, machine available time has been held at around 320 min. During the same period, however, machine running time has remained static also even though several hundred million pounds has been invested in heavy duty equipment, and the number of retreat faces as a percentage of the total number in operation has increased. Our machines generally are operating at less than 50% of potential, potential being defined as the output produced if the machines operate at the expected rate, and stop only for the expected turn-round time. These statistics are derived from method study standards, which are perhaps open to challenge, but on these norms, one extra minute of machine running time per machine shift throughout the industry in the year 1987/88 would have produced about 26 million pounds of extra revenue. Although the statistics are generalisations, they demonstrate not only the problem to which the industry must address itself if it is to be competitive but also the scope which is available for improvements. 5 figs.
Energy Technology Data Exchange (ETDEWEB)
Cao Peilin Cao; Zhao Wei; Li Baoxing; Song Bin; Zhou Xuyan [Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang (China)
2001-06-04
The structures of B{sub 7}, B{sub 10} and B{sub 13} boron clusters are studied using the full-potential linear-muffin-tin-orbital molecular-dynamics method. Seven stable structures for B{sub 7} and fifteen for B{sub 10} have been obtained. C{sub 2h}-B{sub 10} is the most stable among the 15 structures, but C{sub 2v}-B{sub 10} is not stable. For B{sub 13}, three degenerate ground-state structures have been found. The potential surface near C{sub 2v}-B{sub 7} (ground state) and D{sub 6h}-B{sub 7} is very flat. As a fundamental unit in constructing bigger clusters, C{sub 2v}-B{sub 7} will change its form easily. The most stable structures for B{sub 7}, B{sub 10} and B{sub 13} clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the 'Aufbau principle'. (author)
A new method for assessing the accuracy of full arch impressions in patients.
Kuhr, F; Schmidt, A; Rehmann, P; Wöstmann, B
2016-12-01
To evaluate a new method of measuring the real deviation (trueness) of full arch impressions intraorally and to investigate the trueness of digital full arch impressions in comparison to a conventional impression procedure in clinical use. Four metal spheres were fixed with composite using a metal application aid to the lower teeth of 50 test subjects as reference structures. One conventional impression (Impregum Penta Soft) with subsequent type-IV gypsum model casting (CI) and three different digital impressions were performed in the lower jaw of each test person with the following intraoral scanners: Sirona CEREC Omnicam (OC), 3M True Definition (TD), Heraeus Cara TRIOS (cT). The digital and conventional (gypsum) models were analyzed relative to the spheres. Linear distance and angle measurements between the spheres, as well as digital superimpositions of the spheres with the reference data set were executed. With regard to the distance measurements, CI showed the smallest deviations followed by intraoral scanners TD, cT and OC. A digital superimposition procedure yielded the same order for the outcomes: CI (15±4μm), TD (23±9μm), cT (37±14μm), OC (214±38μm). Angle measurements revealed the smallest deviation for TD (0.06°±0,07°) followed by CI (0.07°±0.07°), cT (0.13°±0.15°) and OC (0.28°±0.21°). The new measuring method is suitable for measuring the dimensional accuracy of full arch impressions intraorally. CI is still significantly more accurate than full arch scans with intraoral scanners in clinical use. Conventional full arch impressions with polyether impression materials are still more accurate than full arch digital impressions. Digital impression systems using powder application and active wavefront sampling technology achieve the most accurate results in comparison to other intraoral scanning systems (DRKS-ID: DRKS00009360, German Clinical Trials Register). Copyright Â© 2016 Elsevier Ltd. All rights reserved.
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Toma Maria
2017-01-01
In light of the above, in the present paper we have proposed that objectives, to approach the methods of calculating full costs (economic or traditional, and comparing them to determine the effect they have on the outcome of the period.
Split kinetic energy method for quantum systems with competing potentials
International Nuclear Information System (INIS)
Mineo, H.; Chao, Sheng D.
2012-01-01
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into “unperturbed” and “perturbed” terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double δ-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: ► A new basis set expansion method is proposed. ► Split kinetic energy method is proposed to solve quantum eigenvalue problems. ► Significant improvement has been obtained in converging to exact results. ► Extension of such methods is promising and discussed.
Directory of Open Access Journals (Sweden)
N. Al Sdran
2016-06-01
Full Text Available The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x = Ax2α + Bx2, (A>0, B<0, with (α = 2 for quadratic, (α =3 for sextic and (α =4 for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x by a piecewise-linear potential v(x, while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.
Factorization method and new potentials from the inverted oscillator
International Nuclear Information System (INIS)
Bermudez, David; Fernández C, David J.
2013-01-01
In this article we will apply the first- and second-order supersymmetric quantum mechanics to obtain new exactly-solvable real potentials departing from the inverted oscillator potential. This system has some special properties; in particular, only very specific second-order transformations produce non-singular real potentials. It will be shown that these transformations turn out to be the so-called complex ones. Moreover, we will study the factorization method applied to the inverted oscillator and the algebraic structure of the new Hamiltonians. -- Highlights: •We apply supersymmetric quantum mechanics to the inverted oscillator potential. •The complex second-order transformations allow us to build new non-singular potentials. •The algebraic structure of the initial and final potentials is analyzed. •The initial potential is described by a complex-deformed Heisenberg–Weyl algebra. •The final potentials are described by polynomial Heisenberg algebras
A method for computing the inter-residue interaction potentials for ...
Indian Academy of Sciences (India)
PRAKASH KUMAR
2007-06-16
Jun 16, 2007 ... overview of the methods used to reduce the amino acid alphabet; second, we .... The MDS is a widely used method in social sciences and psychometry ... structures) statistical potential functions is the method of choice for ...
Energy Technology Data Exchange (ETDEWEB)
Zhang, Guanglei, E-mail: guangleizhang@bjtu.edu.cn [Department of Biomedical Engineering, School of Medicine, Tsinghua University, Beijing 100084 (China); Department of Biomedical Engineering, School of Computer and Information Technology, Beijing Jiaotong University, Beijing 100044 (China); Pu, Huangsheng; Liu, Fei; Bai, Jing [Department of Biomedical Engineering, School of Medicine, Tsinghua University, Beijing 100084 (China); He, Wei [China Institute of Sport Science, Beijing 100061 (China); Luo, Jianwen, E-mail: luo-jianwen@tsinghua.edu.cn [Department of Biomedical Engineering, School of Medicine, Tsinghua University, Beijing 100084 (China); Center for Biomedical Imaging Research, School of Medicine, Tsinghua University, Beijing 100084 (China)
2015-02-23
Images of pharmacokinetic parameters (also known as parametric images) in dynamic fluorescence molecular tomography (FMT) can provide three-dimensional metabolic information for biological studies and drug development. However, the ill-posed nature of FMT and the high temporal variation of fluorophore concentration together make it difficult to obtain accurate parametric images in small animals in vivo. In this letter, we present a method to directly reconstruct the parametric images from the boundary measurements based on hybrid FMT/X-ray computed tomography (XCT) system. This method can not only utilize structural priors obtained from the XCT system to mitigate the ill-posedness of FMT but also make full use of the temporal correlations of boundary measurements to model the high temporal variation of fluorophore concentration. The results of numerical simulation and mouse experiment demonstrate that the proposed method leads to significant improvements in the reconstruction quality of parametric images.
A MISO-ARX-Based Method for Single-Trial Evoked Potential Extraction
Directory of Open Access Journals (Sweden)
Nannan Yu
2017-01-01
Full Text Available In this paper, we propose a novel method for solving the single-trial evoked potential (EP estimation problem. In this method, the single-trial EP is considered as a complex containing many components, which may originate from different functional brain sites; these components can be distinguished according to their respective latencies and amplitudes and are extracted simultaneously by multiple-input single-output autoregressive modeling with exogenous input (MISO-ARX. The extraction process is performed in three stages: first, we use a reference EP as a template and decompose it into a set of components, which serve as subtemplates for the remaining steps. Then, a dictionary is constructed with these subtemplates, and EPs are preliminarily extracted by sparse coding in order to roughly estimate the latency of each component. Finally, the single-trial measurement is parametrically modeled by MISO-ARX while characterizing spontaneous electroencephalographic activity as an autoregression model driven by white noise and with each component of the EP modeled by autoregressive-moving-average filtering of the subtemplates. Once optimized, all components of the EP can be extracted. Compared with ARX, our method has greater tracking capabilities of specific components of the EP complex as each component is modeled individually in MISO-ARX. We provide exhaustive experimental results to show the effectiveness and feasibility of our method.
Directory of Open Access Journals (Sweden)
Zaixian Chen
2018-02-01
Full Text Available The hybrid simulation (HS testing method combines physical test and numerical simulation, and provides a viable alternative to evaluate the structural seismic performance. Most studies focused on the accuracy, stability and reliability of the HS method in the small-scale tests. It is a challenge to evaluate the seismic performance of a twelve-story pre-cast reinforced concrete shear-wall structure using this HS method which takes the full-scale bottom three-story structural model as the physical substructure and the elastic non-linear model as the numerical substructure. This paper employs an equivalent force control (EFC method with implicit integration algorithm to deal with the numerical integration of the equation of motion (EOM and the control of the loading device. Because of the arrangement of the test model, an elastic non-linear numerical model is used to simulate the numerical substructure. And non-subdivision strategy for the displacement inflection point of numerical substructure is used to easily realize the simulation of the numerical substructure and thus reduce the measured error. The parameters of the EFC method are calculated basing on analytical and numerical studies and used to the actual full-scale HS test. Finally, the accuracy and feasibility of the EFC-based HS method is verified experimentally through the substructure HS tests of the pre-cast reinforced concrete shear-wall structure model. And the testing results of the descending stage can be conveniently obtained from the EFC-based HS method.
Shaw, Angela
2014-01-01
This paper examines current part-time mature learners' views on the potential impact upon future students as full fees are introduced from 2012. It investigates the problems which part-time mature learners may face with the advent of student loans and subsequent debt, given that they are usually combining complex lives with their studies, with…
Full-Scale Turbofan Engine Noise-Source Separation Using a Four-Signal Method
Hultgren, Lennart S.; Arechiga, Rene O.
2016-01-01
Contributions from the combustor to the overall propulsion noise of civilian transport aircraft are starting to become important due to turbofan design trends and expected advances in mitigation of other noise sources. During on-ground, static-engine acoustic tests, combustor noise is generally sub-dominant to other engine noise sources because of the absence of in-flight effects. Consequently, noise-source separation techniques are needed to extract combustor-noise information from the total noise signature in order to further progress. A novel four-signal source-separation method is applied to data from a static, full-scale engine test and compared to previous methods. The new method is, in a sense, a combination of two- and three-signal techniques and represents an attempt to alleviate some of the weaknesses of each of those approaches. This work is supported by the NASA Advanced Air Vehicles Program, Advanced Air Transport Technology Project, Aircraft Noise Reduction Subproject and the NASA Glenn Faculty Fellowship Program.
Comparison of different methods for estimation of potential evapotranspiration
International Nuclear Information System (INIS)
Nazeer, M.
2010-01-01
Evapotranspiration can be estimated with different available methods. The aim of this research study to compare and evaluate the originally measured potential evapotranspiration from Class A pan with the Hargreaves equation, the Penman equation, the Penman-Montheith equation, and the FAO56 Penman-Monteith equation. The evaporation rate from pan recorded greater than stated methods. For each evapotranspiration method, results were compared against mean monthly potential evapotranspiration (PET) from Pan data according to FAO (ET/sub o/=K/sub pan X E/sub pan)), from daily measured recorded data of the twenty-five years (1984-2008). On the basis of statistical analysis between the pan data and the FAO56- Penman-Monteith method are not considered to be very significant (=0.98) at 95% confidence and prediction intervals. All methods required accurate weather data for precise results, for the purpose of this study the past twenty five years data were analyzed and used including maximum and minimum air temperature, relative humidity, wind speed, sunshine duration and rainfall. Based on linear regression analysis results the FAO56 PMM ranked first (R/sup 2/=0.98) followed by Hergreaves method (R/sup 2/=0.96), Penman-Monteith method (R/sup 2/=0.94) and Penman method (=0.93). Obviously, using FAO56 Penman Monteith method with precise climatic variables for ET/sub o/ estimation is more reliable than the other alternative methods, Hergreaves is more simple and rely only on air temperatures data and can be used alternative of FAO56 Penman-Monteith method if other climatic data are missing or unreliable. (author)
Wang, R.; Gu, Y. J.; Schultz, R.; Kim, A.; Chen, Y.
2015-12-01
During the past four years, the number of earthquakes with magnitudes greater than three has substantially increased in the southern section of Western Canada Sedimentary Basin (WCSB). While some of these events are likely associated with tectonic forces, especially along the foothills of the Canadian Rockies, a significant fraction occurred in previously quiescent regions and has been linked to waste water disposal or hydraulic fracturing. A proper assessment of the origin and source properties of these 'induced earthquakes' requires careful analyses and modeling of regional broadband data, which steadily improved during the past 8 years due to recent establishments of regional broadband seismic networks such as CRANE, RAVEN and TD. Several earthquakes, especially those close to fracking activities (e.g. Fox creek town, Alberta) are analyzed. Our preliminary full moment tensor inversion results show maximum horizontal compressional orientations (P-axis) along the northeast-southwest orientation, which agree with the regional stress directions from borehole breakout data and the P-axis of historical events. The decomposition of those moment tensors shows evidence of strike-slip mechanism with near vertical fault plane solutions, which are comparable to the focal mechanisms of injection induced earthquakes in Oklahoma. Minimal isotropic components have been observed, while a modest percentage of compensated-linear-vector-dipole (CLVD) components, which have been linked to fluid migraition, may be required to match the waveforms. To further evaluate the non-double-couple components, we compare the outcomes of full, deviatoric and pure double couple (DC) inversions using multiple frequency ranges and phases. Improved location and depth information from a novel grid search greatly assists the identification and classification of earthquakes in potential connection with fluid injection or extraction. Overall, a systematic comparison of the source attributes of
Directory of Open Access Journals (Sweden)
Sobri Harun
2012-04-01
Full Text Available Evapotranspiration (ET is a complex process in the hydrological cycle that influences the quantity of runoff and thus the irrigation water requirements. Numerous methods have been developed to estimate potential evapotranspiration (PET. Unfortunately, most of the reliable PET methods are parameter rich models and therefore, not feasible for application in data scarce regions. On the other hand, accuracy and reliability of simple PET models vary widely according to regional climate conditions. The objective of the present study was to evaluate the performance of three temperature-based and three radiation-based simple ET methods in estimating historical ET and projecting future ET at Muda Irrigation Scheme at Kedah, Malaysia. The performance was measured by comparing those methods with the parameter intensive Penman-Monteith Method. It was found that radiation based methods gave better performance compared to temperature-based methods in estimation of ET in the study area. Future ET simulated from projected climate data obtained through statistical downscaling technique also showed that radiation-based methods can project closer ET values to that projected by Penman-Monteith Method. It is expected that the study will guide in selecting suitable methods for estimating and projecting ET in accordance to availability of meteorological data.
Dondurur, Derman
2005-11-01
The Normalized Full Gradient (NFG) method was proposed in the mid 1960s and was generally used for the downward continuation of the potential field data. The method eliminates the side oscillations which appeared on the continuation curves when passing through anomalous body depth. In this study, the NFG method was applied to Slingram electromagnetic anomalies to obtain the depth of the anomalous body. Some experiments were performed on the theoretical Slingram model anomalies in a free space environment using a perfectly conductive thin tabular conductor with an infinite depth extent. The theoretical Slingram responses were obtained for different depths, dip angles and coil separations, and it was observed from NFG fields of the theoretical anomalies that the NFG sections yield the depth information of top of the conductor at low harmonic numbers. The NFG sections consisted of two main local maxima located at both sides of the central negative Slingram anomalies. It is concluded that these two maxima also locate the maximum anomaly gradient points, which indicates the depth of the anomaly target directly. For both theoretical and field data, the depth of the maximum value on the NFG sections corresponds to the depth of the upper edge of the anomalous conductor. The NFG method was applied to the in-phase component and correct depth estimates were obtained even for the horizontal tabular conductor. Depth values could be estimated with a relatively small error percentage when the conductive model was near-vertical and/or the conductor depth was larger.
Random-walk simulation of the Schrodinger equation: H+3
International Nuclear Information System (INIS)
Anderson, J.B.
1975-01-01
A simple random-walk method for obtaining ab initio solutions of the Schrodinger equation is examined in its application to the case of the molecular ion H + 3 in the equilateral triangle configuration with side length R=1.66 bohr. The method, which is based on the similarity of the Schrodinger equation and the diffusion equation, involves the random movement of imaginary particles (psips) in electron configuration space subject to a variable chance of multiplication or disappearance. The computation requirements for high accuracy in determining energies of H + 3 are greater than those of existing LCAO--MO--SCF--CI methods. For more complex molecular systems the method may be competitive. (auth)
An information preserving method for producing full coverage CoRoT light curves
Directory of Open Access Journals (Sweden)
Pascual-Granado J.
2015-01-01
Full Text Available Invalid flux measurements, caused mainly by the South Atlantic Anomaly crossing of the CoRoT satellite, introduce aliases in the periodogram and wrong amplitudes. It has been demonstrated that replacing such invalid data with a linear interpolation is not harmless. On the other side, using power spectrum estimators for unevenly sampled time series is not only less computationally efficient but it leads to difficulties in the interpretation of the results. Therefore, even when the gaps are rather small and the duty cycle is high enough the use of gap-filling methods is a gain in frequency analysis. However, the method must preserve the information contained in the time series. In this work we give a short description of an information preserving method (MIARMA and show some results when applying it to CoRoT seismo light curves. The method is implemented as the second step of a pipeline for CoRoT data analysis.
Improved Full-Newton Step O(nL) Infeasible Interior-Point Method for Linear Optimization
Gu, G.; Mansouri, H.; Zangiabadi, M.; Bai, Y.Q.; Roos, C.
2009-01-01
We present several improvements of the full-Newton step infeasible interior-point method for linear optimization introduced by Roos (SIAM J. Optim. 16(4):1110–1136, 2006). Each main step of the method consists of a feasibility step and several centering steps. We use a more natural feasibility step, which targets the ?+-center of the next pair of perturbed problems. As for the centering steps, we apply a sharper quadratic convergence result, which leads to a slightly wider neighborhood for th...
Wang, R.; Demerdash, N. A.
1991-01-01
A method of combined use of magnetic vector potential based finite-element (FE) formulations and magnetic scalar potential (MSP) based formulations for computation of three-dimensional magnetostatic fields is introduced. In this method, the curl-component of the magnetic field intensity is computed by a reduced magnetic vector potential. This field intensity forms the basic of a forcing function for a global magnetic scalar potential solution over the entire volume of the region. This method allows one to include iron portions sandwiched in between conductors within partitioned current-carrying subregions. The method is most suited for large-scale global-type 3-D magnetostatic field computations in electrical devices, and in particular rotating electric machinery.
Jia, Weile; Lin, Lin
2017-10-01
Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.
Directory of Open Access Journals (Sweden)
Nasrin Salehi
2016-01-01
Full Text Available The spectrum of ground state and excited baryons (N, Δ, Λ, Σ, Ξ, and Ω particles has been investigated by using nonrelativistic quantum mechanics under the Killingbeck plus isotonic oscillator potentials. Using the Jacobi coordinates, anzast method, and generalized Gürsey Radicati (GR mass formula the three-body-wave equation is solved to calculate the different states of the considered baryons. A comparison between our calculations and the available experimental data shows that the position of the Roper resonances of the nucleon, the ground states, and the excited multiplets up to three GeV are in general well reproduced. Also one can conclude that the interaction between the quark constituents of baryon resonances could be described adequately by using the combination of Killingbeck and isotonic oscillator potentials form.
Extracting Characteristics of the Study Subjects from Full-Text Articles.
Demner-Fushman, Dina; Mork, James G
Characteristics of the subjects of biomedical research are important in determining if a publication describing the research is relevant to a search. To facilitate finding relevant publications, MEDLINE citations provide Medical Subject Headings that describe the subjects' characteristics, such as their species, gender, and age. We seek to improve the recommendation of these headings by the Medical Text Indexer (MTI) that supports manual indexing of MEDLINE. To that end, we explore the potential of the full text of the publications. Using simple recall-oriented rule-based methods we determined that adding sentences extracted from the methods sections and captions to the abstracts prior to MTI processing significantly improved recall and F1 score with only a slight drop in precision. Improvements were also achieved in directly assigning several headings extracted from the full text. These results indicate the need for further development of automated methods capable of leveraging the full text for indexing.
Application of quasiexactly solvable potential method to the N-body ...
Indian Academy of Sciences (India)
physics pp. 985–996. Application of quasiexactly solvable potential method to the N-body ... Application of QES method to N-particle quantum model interacting via an ... Now, if we choose the centre of mass R as the origin of the coordinates,.
Grassi, S; Francescangeli, E; Goracci, G; Pettorossi, V E
1999-01-01
In rat brainstem slices, we investigated the interaction between platelet-activating factor and group I metabotropic glutamate receptors in mediating long-term potentiation within the medial vestibular nuclei. We analysed the N1 field potential wave evoked in the ventral portion of the medial vestibular nuclei by primary vestibular afferent stimulation. The group I metabotropic glutamate receptor antagonist, (R,S)-1-aminoindan-1,5-dicarboxylic acid, prevented long-term potentiation induced by a platelet-activating factor analogue [1-O-hexadecyl-2-O-(methylcarbamyl)-sn-glycero-3-phosphocholine], as well as the full development of potentiation, induced by high-frequency stimulation under the blocking agent for synaptosomal platelet-activating factor receptors (ginkolide B), at drug washout. However, potentiation directly induced by the group I glutamate metabotropic receptor agonist, (R,S)-3,5-dihydroxyphenylglycine, was reduced by ginkolide B. These findings suggest that platelet-activating factor, whether exogenous or released following potentiation induction, exerts its effect through presynaptic group I metabotropic glutamate receptors, mediating the increase of glutamate release. In addition, we found that this mechanism, which led to full potentiation through presynaptic group I metabotropic glutamate receptor activation, was inactivated soon after application of potentiation-inducing stimulus. In fact, the long-lasting block of the platelet-activating factor and metabotropic glutamate receptors prevented the full potentiation development and the induced potentiation progressively declined to null. Moreover, ginkolide B, given when high-frequency-dependent potentiation was established, only reduced it within 5 min after potentiation induction. We conclude that to fully develop vestibular long-term potentiation requires presynaptic events. Platelet-activating factor, released after the activation of postsynaptic mechanisms which induce potentiation, is necessary
Using the Screened Coulomb Potential to Illustrate the Variational Method
Zuniga, Jose; Bastida, Adolfo; Requena, Alberto
2012-01-01
The screened Coulomb potential, or Yukawa potential, is used to illustrate the application of the single and linear variational methods. The trial variational functions are expressed in terms of Slater-type functions, for which the integrals needed to carry out the variational calculations are easily evaluated in closed form. The variational…
Application of quasiexactly solvable potential method to the N-body ...
Indian Academy of Sciences (India)
The quasiexactly solvable potential method is used to determine the energies and the corresponding exact eigenfunctions for a system of N particles with equal mass interacting via an anharmonic potential. For systems with five and seven particles, we compute the ground state and the first excited state only, and compare ...
Resource potential methods using for efficiency of activities in the region increase
Directory of Open Access Journals (Sweden)
M. P. Vasiliev
2016-01-01
Full Text Available The article considers impact methods on the economic results, the effectiveness of the regional economic complex should be based on a high quality of the basic characteristics classification of the region state. Application composition techniques to ensure a comprehensive impact on the achievement of this goal should in synthesized form to union, adopt a target orientation of development of the region with the parameters objectively revealing his condition. Ensuring organizational, economic, financial and investment techniques to achieve the planned targets and requires specifying align resource potential of the region with the available capacity of the regional economic complex to promote economic growth, improve the efficiency of operations. The main characteristics of the potential resource opportunities in the region are the skill level of workers, the degree of depreciation of fixed assets and their renewability, increased innovation in the region, its branches and facilities, strengthening of competitive advantages, the annual average number of employees, the cost of fixed and current assets, financial stability. In the region the opportunity to potentially affect the ability of its structural components to achieve the financial and economic performance targets acts as efficiency ability to provide stable dynamics of regional production efficiency, enhance the level of benefits to achieve the planned efficiency used (consumed resource. Applying of certain methods or their entire structure, created to provide a comprehensive impact on the goal achievement, in the synthesized form of target orientation combines regional development with the parameters most objectively revealing his condition. Achieving the appropriate organizational, economic, financial, investment or other measures to achieve planned targets that are expressed by the level of efficiency of activity in the conditions of the most complete involvement and intensity of use in
Redox potentials of free radicals. III. Reevaluation of the method
International Nuclear Information System (INIS)
Rao, P.S.; Hayon, E.
1974-01-01
A reevaluation of the method described in ref 1 and 2 to determine the redox potentials of free radicals (.RH) in water using the techniques of pulse radiolysis and absorption spectrophotometry is presented. This method is based on the dependence of the percentage efficiency for the one-electron oxidation (or reduction) of .RH radicals on the redox potentials E 01 of the electron acceptors, A. The reaction .RH + A → .A - + R + H + (kappa/sub ox/) is not reversible for most radicals under the experimental conditions used, and the derived potentials are, therefore, not thermodynamic values. A reinterpretation of the results is made on the basis of the kinetic competition between the above reaction and .RH + A → .RHA (kappa/sub add/) (radical adducts). Based on kappa/ sub ox/ and kappa/sub add/, it is concluded that the observed experimental ''titration'' curves do represent a measure of the redox property of the free radicals. From the midpoint on the curves, the kinetic potential, E/sub kappa/ 01 : of the free radicals can be derived based on the known two-electron redox potentials of the electron acceptors. These and other questions are discussed. (U.S.)
Energy Technology Data Exchange (ETDEWEB)
Hu, Rui, E-mail: rhu@anl.gov; Yu, Yiqi
2016-11-15
Highlights: • Developed a computationally efficient method for full-core conjugate heat transfer modeling of sodium fast reactors. • Applied fully-coupled JFNK solution scheme to avoid the operator-splitting errors. • The accuracy and efficiency of the method is confirmed with a 7-assembly test problem. • The effects of different spatial discretization schemes are investigated and compared to the RANS-based CFD simulations. - Abstract: For efficient and accurate temperature predictions of sodium fast reactor structures, a 3-D full-core conjugate heat transfer modeling capability is developed for an advanced system analysis tool, SAM. The hexagon lattice core is modeled with 1-D parallel channels representing the subassembly flow, and 2-D duct walls and inter-assembly gaps. The six sides of the hexagon duct wall and near-wall coolant region are modeled separately to account for different temperatures and heat transfer between coolant flow and each side of the duct wall. The Jacobian Free Newton Krylov (JFNK) solution method is applied to solve the fluid and solid field simultaneously in a fully coupled fashion. The 3-D full-core conjugate heat transfer modeling capability in SAM has been demonstrated by a verification test problem with 7 fuel assemblies in a hexagon lattice layout. Additionally, the SAM simulation results are compared with RANS-based CFD simulations. Very good agreements have been achieved between the results of the two approaches.
Directory of Open Access Journals (Sweden)
Andre Lamert
2018-03-01
Full Text Available We present and compare two flexible and effective methodologies to predict disturbance zones ahead of underground tunnels by using elastic full-waveform inversion. One methodology uses a linearized, iterative approach based on misfit gradients computed with the adjoint method while the other uses iterative, gradient-free unscented Kalman filtering in conjunction with a level-set representation. Whereas the former does not involve a priori assumptions on the distribution of elastic properties ahead of the tunnel, the latter introduces a massive reduction in the number of explicit model parameters to be inverted for by focusing on the geometric form of potential disturbances and their average elastic properties. Both imaging methodologies are validated through successful reconstructions of simple disturbances. As an application, we consider an elastic multiple disturbance scenario. By using identical synthetic time-domain seismograms as test data, we obtain satisfactory, albeit different, reconstruction results from the two inversion methodologies. The computational costs of both approaches are of the same order of magnitude, with the gradient-based approach showing a slight advantage. The model parameter space reduction approach compensates for this by additionally providing a posteriori estimates of model parameter uncertainty. Keywords: Tunnel seismics, Full waveform inversion, Seismic waves, Level-set method, Adjoint method, Kalman filter
Ender, Andreas; Mehl, Albert
2015-01-01
To investigate the accuracy of conventional and digital impression methods used to obtain full-arch impressions by using an in-vitro reference model. Eight different conventional (polyether, POE; vinylsiloxanether, VSE; direct scannable vinylsiloxanether, VSES; and irreversible hydrocolloid, ALG) and digital (CEREC Bluecam, CER; CEREC Omnicam, OC; Cadent iTero, ITE; and Lava COS, LAV) full-arch impressions were obtained from a reference model with a known morphology, using a highly accurate reference scanner. The impressions obtained were then compared with the original geometry of the reference model and within each test group. A point-to-point measurement of the surface of the model using the signed nearest neighbour method resulted in a mean (10%-90%)/2 percentile value for the difference between the impression and original model (trueness) as well as the difference between impressions within a test group (precision). Trueness values ranged from 11.5 μm (VSE) to 60.2 μm (POE), and precision ranged from 12.3 μm (VSE) to 66.7 μm (POE). Among the test groups, VSE, VSES, and CER showed the highest trueness and precision. The deviation pattern varied with the impression method. Conventional impressions showed high accuracy across the full dental arch in all groups, except POE and ALG. Conventional and digital impression methods show differences regarding full-arch accuracy. Digital impression systems reveal higher local deviations of the full-arch model. Digital intraoral impression systems do not show superior accuracy compared to highly accurate conventional impression techniques. However, they provide excellent clinical results within their indications applying the correct scanning technique.
Construction of molecular potential energy curves by an optimization method
Wang, J.; Blake, A. J.; McCoy, D. G.; Torop, L.
1991-01-01
A technique for determining the potential energy curves for diatomic molecules from measurements of diffused or continuum spectra is presented. It is based on a numerical procedure which minimizes the difference between the calculated spectra and the experimental measurements and can be used in cases where other techniques, such as the conventional RKR method, are not applicable. With the aid of suitable spectral data, the associated dipole electronic transition moments can be simultaneously obtained. The method is illustrated by modeling the "longest band" of molecular oxygen to extract the E 3Σ u- and B 3Σ u- potential curves in analytical form.
DEFF Research Database (Denmark)
Shen, Zhan; Li, Zhiguang; Jin, Long
2017-01-01
This paper proposes an ac resistance optimization method applicable for both inductor and transformer windings with full layers and partial layers. The proposed method treats the number of layers of the windings as a design variable instead of as a predefined parameter, compared to existing methods...
Large Airborne Full Tensor Gradient Data Inversion Based on a Non-Monotone Gradient Method
Sun, Yong; Meng, Zhaohai; Li, Fengting
2018-03-01
Following the development of gravity gradiometer instrument technology, the full tensor gravity (FTG) data can be acquired on airborne and marine platforms. Large-scale geophysical data can be obtained using these methods, making such data sets a number of the "big data" category. Therefore, a fast and effective inversion method is developed to solve the large-scale FTG data inversion problem. Many algorithms are available to accelerate the FTG data inversion, such as conjugate gradient method. However, the conventional conjugate gradient method takes a long time to complete data processing. Thus, a fast and effective iterative algorithm is necessary to improve the utilization of FTG data. Generally, inversion processing is formulated by incorporating regularizing constraints, followed by the introduction of a non-monotone gradient-descent method to accelerate the convergence rate of FTG data inversion. Compared with the conventional gradient method, the steepest descent gradient algorithm, and the conjugate gradient algorithm, there are clear advantages of the non-monotone iterative gradient-descent algorithm. Simulated and field FTG data were applied to show the application value of this new fast inversion method.
Directory of Open Access Journals (Sweden)
Spišáková Marcela
2015-11-01
Full Text Available The sustainable building has taken off in recent years with many investors looking for new and different methods of construction. The traditional building materials can be made out of natural materials, while others can help to lower energy costs of the occupant once built. Regardless of what the goal of the investor is, traditional building materials and their use is on the rise. The submitted paper provides an overview of natural building materials and possible modern building systems using these construction materials. Based on the questionnaire survey is defined the use potential of traditional building materials for the realization of the construction by methods of modern constructions and then are determined the drivers and barriers of traditional materials through using modern methods of construction. Considering the analysis of the achieved results, we can identify the gaps in the construction market in Slovakia and also to assess the perception of potential investors in the field of traditional building materials use, which is the purpose of submitted paper.
A transfer matrix method for the analysis of fractal quantum potentials
International Nuclear Information System (INIS)
Monsoriu, Juan A; Villatoro, Francisco R; Marin, Maria J; UrchueguIa, Javier F; Cordoba, Pedro Fernandez de
2005-01-01
The scattering properties of quantum particles on a sequence of potentials converging towards a fractal one are obtained by means of the transfer matrix method. The reflection coefficients for both the fractal potential and finite periodic potential are calculated and compared. It is shown that the reflection coefficient for the fractal potential has a self-similar structure associated with the fractal distribution of the potential whose degree of self-similarity has been quantified by means of the correlation function
A transfer matrix method for the analysis of fractal quantum potentials
Energy Technology Data Exchange (ETDEWEB)
Monsoriu, Juan A [Departamento de Fisica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain); Villatoro, Francisco R [Departamento de Lenguajes y Ciencias de la Computacion, Universidad de Malaga, E-29071 Malaga (Spain); Marin, Maria J [Departamento de Termodinamica, Universitat de Valencia, E-46100 Burjassot (Spain); UrchueguIa, Javier F [Departamento de Fisica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain); Cordoba, Pedro Fernandez de [Departamento de Matematica Aplicada, Universidad Politecnica de Valencia, E-46022 Valencia (Spain)
2005-07-01
The scattering properties of quantum particles on a sequence of potentials converging towards a fractal one are obtained by means of the transfer matrix method. The reflection coefficients for both the fractal potential and finite periodic potential are calculated and compared. It is shown that the reflection coefficient for the fractal potential has a self-similar structure associated with the fractal distribution of the potential whose degree of self-similarity has been quantified by means of the correlation function.
Mahmood, Hafiz Sultan; Hoogmoed, Willem B; van Henten, Eldert J
2013-11-27
Fine-scale spatial information on soil properties is needed to successfully implement precision agriculture. Proximal gamma-ray spectroscopy has recently emerged as a promising tool to collect fine-scale soil information. The objective of this study was to evaluate a proximal gamma-ray spectrometer to predict several soil properties using energy-windows and full-spectrum analysis methods in two differently managed sandy loam fields: conventional and organic. In the conventional field, both methods predicted clay, pH and total nitrogen with a good accuracy (R2 ≥ 0.56) in the top 0-15 cm soil depth, whereas in the organic field, only clay content was predicted with such accuracy. The highest prediction accuracy was found for total nitrogen (R2 = 0.75) in the conventional field in the energy-windows method. Predictions were better in the top 0-15 cm soil depths than in the 15-30 cm soil depths for individual and combined fields. This implies that gamma-ray spectroscopy can generally benefit soil characterisation for annual crops where the condition of the seedbed is important. Small differences in soil structure (conventional vs. organic) cannot be determined. As for the methodology, we conclude that the energy-windows method can establish relations between radionuclide data and soil properties as accurate as the full-spectrum analysis method.
Directory of Open Access Journals (Sweden)
Zhao-Qing Wang
2014-01-01
Full Text Available Embedding the irregular doubly connected domain into an annular regular region, the unknown functions can be approximated by the barycentric Lagrange interpolation in the regular region. A highly accurate regular domain collocation method is proposed for solving potential problems on the irregular doubly connected domain in polar coordinate system. The formulations of regular domain collocation method are constructed by using barycentric Lagrange interpolation collocation method on the regular domain in polar coordinate system. The boundary conditions are discretized by barycentric Lagrange interpolation within the regular domain. An additional method is used to impose the boundary conditions. The least square method can be used to solve the overconstrained equations. The function values of points in the irregular doubly connected domain can be calculated by barycentric Lagrange interpolation within the regular domain. Some numerical examples demonstrate the effectiveness and accuracy of the presented method.
Indirect methods for wake potential integration
International Nuclear Information System (INIS)
Zagorodnov, I.
2006-05-01
The development of the modern accelerator and free-electron laser projects requires to consider wake fields of very short bunches in arbitrary three dimensional structures. To obtain the wake numerically by direct integration is difficult, since it takes a long time for the scattered fields to catch up to the bunch. On the other hand no general algorithm for indirect wake field integration is available in the literature so far. In this paper we review the know indirect methods to compute wake potentials in rotationally symmetric and cavity-like three dimensional structures. For arbitrary three dimensional geometries we introduce several new techniques and test them numerically. (Orig.)
From the Kirsch-Kress potential method via the range test to the singular sources method
International Nuclear Information System (INIS)
Potthast, R; Schulz, J
2005-01-01
We review three reconstruction methods for inverse obstacle scattering problems. We will analyse the relation between the Kirsch-Kress potential method 1986, the range test of Kusiak, Potthast and Sylvester (2003) and the singular sources method of Potthast (2000). In particular, we show that the range test is a logical extension of the Kirsch-Kress method into the category of sampling methods employing the tool of domain sampling. Then we will show how a multi-wave version of the range test can be set up and we will work out its relation to the singular sources method. Numerical examples and demonstrations will be provided
Fan, T. S.; Wang, Z. M.; Zhu, X.; Zhu, W. J.; Zhong, C. L.
2017-09-01
In this work, the nuclear potential-energy of the deformed nuclei as a function of shape coordinates is calculated in a five-dimensional (5D) parameter space of the axially symmetric generalized Lawrence shapes, on the basis of the macroscopic-microscopic method. The liquid-drop part of the nuclear energy is calculated according to the Myers-Swiatecki model and the Lublin-Strasbourg-drop (LSD) formula. The Woods-Saxon and the folded-Yukawa potentials for deformed nuclei are used for the shell and pairing corrections of the Strutinsky-type. The pairing corrections are calculated at zero temperature, T, related to the excitation energy. The eigenvalues of Hamiltonians for protons and neutrons are found by expanding the eigen-functions in terms of harmonic-oscillator wave functions of a spheroid. Then the BCS pair is applied on the smeared-out single-particle spectrum. By comparing the results obtained by different models, the most favorable combination of the macroscopic-microscopic model is known as the LSD formula with the folded-Yukawa potential. Potential-energy landscapes for actinide isotopes are investigated based on a grid of more than 4,000,000 deformation points and the heights of static fission barriers are obtained in terms of a double-humped structure on the full 5D parameter space. In order to locate the ground state shapes, saddle points, scission points and optimal fission path on the calculated 5D potential-energy surface, the falling rain algorithm and immersion method are designed and implemented. The comparison of our results with available experimental data and others' theoretical results confirms the reliability of our calculations.
Theoretical studies of potential energy surfaces and computational methods
Energy Technology Data Exchange (ETDEWEB)
Shepard, R. [Argonne National Laboratory, IL (United States)
1993-12-01
This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.
A simple method for potential flow simulation of cascades
Indian Academy of Sciences (India)
vortex panel method to simulate potential flow in cascades is presented. The cascade ... The fluid loading on the blades, such as the normal force and pitching moment, may ... of such discrete infinite array singularities along the blade surface.
Boring of full scale deposition holes using a novel dry blind boring method
Energy Technology Data Exchange (ETDEWEB)
Autio, J.; Kirkkomaeki, T. [Saanio and Riekkola Oy, Helsinki (Finland)
1996-10-01
Three holes the size of deposition holes (depth 7.5 m and diameter 1.5 m) were bored in the Research Tunnel at Olkiluoto, Finland. A novel full-face boring technique was used based on rotary crushing of rock and removal of crushed rock by vacuum flushing through the drill string. The purpose of the work was to demonstrate the feasibility of the technique. During the boring test procedures were carried out in order to determine the effect of changes in operating parameters on the performance of the boring machine and the quality of the hole. The boring method was found to be technically feasible and efficient. Evaluation of the quality of the hole included studies of the geometry of the hole, measurements of the surface roughness using a laser profilometer and study of excavation disturbances in the zone adjacent to the surface of the holes using two novel methods, He-gas diffusion and the {sup 14}C-polymethylmethacrylate methods. 43 refs.
Directory of Open Access Journals (Sweden)
Rocco Furferi
2016-10-01
Full Text Available An interesting current research field related to autonomous robots is mobile manipulation performed by cooperating robots (in terrestrial, aerial and underwater environments. Focusing on the underwater scenario, cooperative manipulation of Intervention-Autonomous Underwater Vehicles (I-AUVs is a complex and difficult application compared with the terrestrial or aerial ones because of many technical issues, such as underwater localization and limited communication. A decentralized approach for cooperative mobile manipulation of I-AUVs based on Artificial Neural Networks (ANNs is proposed in this article. This strategy exploits the potential field method; a multi-layer control structure is developed to manage the coordination of the swarm, the guidance and navigation of I-AUVs and the manipulation task. In the article, this new strategy has been implemented in the simulation environment, simulating the transportation of an object. This object is moved along a desired trajectory in an unknown environment and it is transported by four underwater mobile robots, each one provided with a seven-degrees-of-freedom robotic arm. The simulation results are optimized thanks to the ANNs used for the potentials tuning.
A systemic method for evaluating the potential impacts of floods on network infrastructures
Directory of Open Access Journals (Sweden)
J. Eleutério
2013-04-01
Full Text Available Understanding network infrastructures and their operation under exceptional circumstances is fundamental for dealing with flood risks and improving the resilience of a territory. This work presents a method for evaluating potential network infrastructure dysfunctions and damage in cases of flooding. In contrast to existing approaches, this method analyses network infrastructures on an elementary scale, by considering networks as a group of elements with specific functions and individual vulnerabilities. Our analysis places assets at the centre of the evaluation process, resulting in the construction of damage-dysfunction matrices based on expert interviews. These matrices permit summarising the different vulnerabilities of network infrastructures, describing how the different components are linked to each other and how they can disrupt the operation of the network. They also identify the actions and resources needed to restore the system to operational status following damage and dysfunctions, an essential point when dealing with the question of resilience. The method promotes multi-network analyses and is illustrated by a French case study. Sixty network experts were interviewed during the analysis of the following networks: drinking water supply, waste water, public lighting, gas distribution and electricity supply.
Directory of Open Access Journals (Sweden)
Dengxiao Lang
2017-09-01
Full Text Available Potential evapotranspiration (PET is crucial for water resources assessment. In this regard, the FAO (Food and Agriculture Organization–Penman–Monteith method (PM is commonly recognized as a standard method for PET estimation. However, due to requirement of detailed meteorological data, the application of PM is often constrained in many regions. Under such circumstances, an alternative method with similar efficiency to that of PM needs to be identified. In this study, three radiation-based methods, Makkink (Mak, Abtew (Abt, and Priestley–Taylor (PT, and five temperature-based methods, Hargreaves–Samani (HS, Thornthwaite (Tho, Hamon (Ham, Linacre (Lin, and Blaney–Criddle (BC, were compared with PM at yearly and seasonal scale, using long-term (50 years data from 90 meteorology stations in southwest China. Indicators, viz. (videlicet Nash–Sutcliffe efficiency (NSE, relative error (Re, normalized root mean squared error (NRMSE, and coefficient of determination (R2 were used to evaluate the performance of PET estimations by the above-mentioned eight methods. The results showed that the performance of the methods in PET estimation varied among regions; HS, PT, and Abt overestimated PET, while others underestimated. In Sichuan basin, Mak, Abt and HS yielded similar estimations to that of PM, while, in Yun-Gui plateau, Abt, Mak, HS, and PT showed better performances. Mak performed the best in the east Tibetan Plateau at yearly and seasonal scale, while HS showed a good performance in summer and autumn. In the arid river valley, HS, Mak, and Abt performed better than the others. On the other hand, Tho, Ham, Lin, and BC could not be used to estimate PET in some regions. In general, radiation-based methods for PET estimation performed better than temperature-based methods among the selected methods in the study area. Among the radiation-based methods, Mak performed the best, while HS showed the best performance among the temperature
Imaginary Time Step Method to Solve the Dirac Equation with Nonlocal Potential
International Nuclear Information System (INIS)
Zhang Ying; Liang Haozhao; Meng Jie
2009-01-01
The imaginary time step (ITS) method is applied to solve the Dirac equation with nonlocal potentials in coordinate space. Taking the nucleus 12 C as an example, even with nonlocal potentials, the direct ITS evolution for the Dirac equation still meets the disaster of the Dirac sea. However, following the recipe in our former investigation, the disaster can be avoided by the ITS evolution for the corresponding Schroedinger-like equation without localization, which gives the convergent results exactly the same with those obtained iteratively by the shooting method with localized effective potentials.
New method for evaluating liquefaction potential
Energy Technology Data Exchange (ETDEWEB)
Arulmoli, K.; Arulanandan, K.; Seed, H.B.
1985-01-01
A new method of indexing the grain and aggregate properties of sand using electrical parameters is described. Correlations are established between these parameters and relative density, D /sub r/ , cyclic stress ratio, /tau//sigma'/sub 0/, and K2 /sub max/ . An electrical probe, used to predict these parameters from in-situ electrical measurements, is described. Evaluations are made of D /sub r/ and /tau//sigma/sub 0/, which are compared with values measured independently from controlled laboratory tests. Reasonable agreement is found between predicted and measured values. The potential applicability of the electrical probe in the field is shown by evaluation of liquefaction and nonliquefaction at sites affected by the 1906 San Francisco, Niigata and Tangshan earthquakes.
International Nuclear Information System (INIS)
Oliveira, C.R.E. de; Goddard, A.
1991-01-01
In this paper we review the current status of the finite element method applied to the solution of the neutron transport equation and we discuss its potential role in the field of criticality safety. We show that the method's ability in handling complex, irregular geometry in two- and three-dimensions coupled with its accurate solutions potentially renders it an attractive alternative to the longer-established Monte Carlo method. Details of the most favoured form of the method - that which combines finite elements in space and spherical harmonics in angle - are presented. This form of the method, which has been extensively investigated over the last decade by research groups at the University of London, has been numerically implemented in the finite element code EVENT. The code has among its main features the capability of solving fixed source eigenvalue and time-dependent complex geometry problems in two- and three-dimensions. Other features of the code include anisotropic up- and down-scatter, direct and/or adjoint solutions and access to standard data libraries. Numerical examples, ranging from simple criticality benchmark studies to the analysis of idealised three-dimensional reactor cores, are presented to demonstrate the potential of the method. (author)
Chen, Xin; Sánchez-Arriaga, Gonzalo
2018-02-01
To model the sheath structure around an emissive probe with cylindrical geometry, the Orbital-Motion theory takes advantage of three conserved quantities (distribution function, transverse energy, and angular momentum) to transform the stationary Vlasov-Poisson system into a single integro-differential equation. For a stationary collisionless unmagnetized plasma, this equation describes self-consistently the probe characteristics. By solving such an equation numerically, parametric analyses for the current-voltage (IV) and floating-potential (FP) characteristics can be performed, which show that: (a) for strong emission, the space-charge effects increase with probe radius; (b) the probe can float at a positive potential relative to the plasma; (c) a smaller probe radius is preferred for the FP method to determine the plasma potential; (d) the work function of the emitting material and the plasma-ion properties do not influence the reliability of the floating-potential method. Analytical analysis demonstrates that the inflection point of an IV curve for non-emitting probes occurs at the plasma potential. The flat potential is not a self-consistent solution for emissive probes.
Niu, Zhongzheng; Xie, Chuanbo; Wen, Xiaozhong; Tian, Fuying; Yuan, Shixin; Jia, Deqin; Chen, Wei-Qing
2016-04-29
It is well documented that maternal exposure to second-hand smoke (SHS) during pregnancy causes low birth weight (LBW), but its mechanism remains unknown. This study explored the potential pathways. We enrolled 195 pregnant women who delivered full-term LBW newborns, and 195 who delivered full-term normal birth weight newborns as the controls. After controlling for maternal age, education level, family income, pre-pregnant body mass index, newborn gender and gestational age, logistic regression analysis revealed that LBW was significantly and positively associated with maternal exposure to SHS during pregnancy, lower placental weight, TNF-α and IL-1β, and that SHS exposure was significantly associated with lower placental weight, TNF-α and IL-1β. Structural equation modelling identified two plausible pathways by which maternal exposure to SHS during pregnancy might cause LBW. First, SHS exposure induced the elevation of TNF-α, which might directly increase the risk of LBW by transmission across the placenta. Second, SHS exposure first increased maternal secretion of IL-1β and TNF-α, which then triggered the secretion of VCAM-1; both TNF-α and VCAM-1 were significantly associated with lower placental weight, thus increasing the risk of LBW. In conclusion, maternal exposure to SHS during pregnancy may lead to LBW through the potential pathways of maternal inflammation and lower placental weight.
Study on the Contra-Rotating Propeller system design and full-scale performance prediction method
Directory of Open Access Journals (Sweden)
Keh-Sik Min
2009-09-01
Full Text Available A ship's screw-propeller produces thrust by rotation and, at the same time, generates rotational flow behind the propeller. This rotational flow has no contribution to the generation of thrust, but instead produces energy loss. By recovering part of the lost energy in the rotational flow, therefore, it is possible to improve the propulsion efficiency. The contra-rotating propeller (CRP system is the representing example of such devices. Unfortunately, however, neither a design method nor a full-scale performance prediction procedure for the CRP system has been well established yet. The authors have long performed studies on the CRP system, and some of the results from the authors’ studies shall be presented and discussed.
Dynamic fracture testing of ferritic steels using direct current potential drop method
International Nuclear Information System (INIS)
Oh, Y. J.; Kim, J. H.; Hwang, I. S.; Park, Y. W.
2000-01-01
To apply leak-before-break (LBB) concept to nuclear pipes, the dynamic strain aging of low carbon steel materials has to be considered. For this goal, the J-R tests are needed over a range of temperatures and loading rates, including rapid dynamic loading conditions. In dynamic J-R tests, the unloading compliance method can not be applied and usually the direct current potential drop (DCPD) method has been used. But, even the DCPD method was known to have the problem in defining the crack initiation point due to a potential peak arising in early part of loading of ferromagnetic materials. In this study, potential peaks characteristics were investigated for SA106Gr.C piping steels, and the definition of crack initiation point was made by back tracking from final physical crack length, and it was proposed that this technique could be applied to DCPD method in dynamic loading J-R test
Agarwal, Shashank; Yu, Hong
2009-12-01
Biomedical texts can be typically represented by four rhetorical categories: Introduction, Methods, Results and Discussion (IMRAD). Classifying sentences into these categories can benefit many other text-mining tasks. Although many studies have applied different approaches for automatically classifying sentences in MEDLINE abstracts into the IMRAD categories, few have explored the classification of sentences that appear in full-text biomedical articles. We first evaluated whether sentences in full-text biomedical articles could be reliably annotated into the IMRAD format and then explored different approaches for automatically classifying these sentences into the IMRAD categories. Our results show an overall annotation agreement of 82.14% with a Kappa score of 0.756. The best classification system is a multinomial naïve Bayes classifier trained on manually annotated data that achieved 91.95% accuracy and an average F-score of 91.55%, which is significantly higher than baseline systems. A web version of this system is available online at-http://wood.ims.uwm.edu/full_text_classifier/.
Full Waveform Inversion Using Oriented Time Migration Method
Zhang, Zhendong
2016-01-01
Full waveform inversion (FWI) for reflection events is limited by its linearized update requirements given by a process equivalent to migration. Unless the background velocity model is reasonably accurate the resulting gradient can have
Quantitative method of measuring cancer cell urokinase and metastatic potential
Morrison, Dennis R. (Inventor)
1993-01-01
The metastatic potential of tumors can be evaluated by the quantitative detection of urokinase and DNA. The cell sample selected for examination is analyzed for the presence of high levels of urokinase and abnormal DNA using analytical flow cytometry and digital image analysis. Other factors such as membrane associated urokinase, increased DNA synthesis rates and certain receptors can be used in the method for detection of potentially invasive tumors.
International Nuclear Information System (INIS)
Fay, P.J.; Ray, J.R.; Wolf, R.J.
1994-01-01
We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature
Quality of potential harmonics expansion method for dilute Bose ...
Indian Academy of Sciences (India)
Abstract. We present and examine an approximate but ab initio many-body approach, viz., potential harmonics expansion method (PHEM), which includes two-body correla- tions for dilute Bose–Einstein condensates. Comparing the total ground state energy for three trapped interacting bosons calculated in PHEM with the ...
Application of Exp-function method to potential Kadomtsev-Petviashvili equation
International Nuclear Information System (INIS)
Xian Daquan; Dai Zhengde
2009-01-01
Exact periodic kink-wave solution, periodic soliton and doubly periodic solutions for the potential Kadomtsev-Petviashvii (PKP) equation are obtained using Exp-function method with the help of Maple computation.
Mamat, Siti Salwana; Ahmad, Tahir; Awang, Siti Rahmah
2017-08-01
Analytic Hierarchy Process (AHP) is a method used in structuring, measuring and synthesizing criteria, in particular ranking of multiple criteria in decision making problems. On the other hand, Potential Method is a ranking procedure in which utilizes preference graph ς (V, A). Two nodes are adjacent if they are compared in a pairwise comparison whereby the assigned arc is oriented towards the more preferred node. In this paper Potential Method is used to solve problem on a catering service selection. The comparison of result by using Potential method is made with Extent Analysis. The Potential Method is found to produce the same rank as Extent Analysis in AHP.
Tight-binding tunneling amplitude of an optical lattice
Arzamasovs, Maksims; Liu, Bo
2017-11-01
The particle in a periodic potential is an important topic in an undergraduate quantum mechanics curriculum and a stepping stone on the way to more advanced topics, such as courses on interacting electrons in crystalline solids, and graduate-level research in solid-state and condensed matter physics. The interacting many-body phenomena are usually described in terms of the second quantized lattice Hamiltonians which treat single-particle physics on the level of tight-binding approximation and add interactions on top of it. The aim of this paper is to show how the tight-binding tunneling amplitude can be related to the strength of the periodic potential for the case of a cosine potential used in the burgeoning field of ultracold atoms. We show how to approach the problem of computing the tunneling amplitude of a deep lattice using the JWKB (Jeffreys-Wentzel-Kramers-Brillouin, also known as semiclassical) approximation. We also point out that care should be taken when applying the method of the linear combination of atomic orbitals (LCAO) in an optical lattice context. A summary of the exact solution in terms of Mathieu functions is also given.
Tight-binding tunneling amplitude of an optical lattice
International Nuclear Information System (INIS)
Arzamasovs, Maksims; Liu, Bo
2017-01-01
The particle in a periodic potential is an important topic in an undergraduate quantum mechanics curriculum and a stepping stone on the way to more advanced topics, such as courses on interacting electrons in crystalline solids, and graduate-level research in solid-state and condensed matter physics. The interacting many-body phenomena are usually described in terms of the second quantized lattice Hamiltonians which treat single-particle physics on the level of tight-binding approximation and add interactions on top of it. The aim of this paper is to show how the tight-binding tunneling amplitude can be related to the strength of the periodic potential for the case of a cosine potential used in the burgeoning field of ultracold atoms. We show how to approach the problem of computing the tunneling amplitude of a deep lattice using the JWKB (Jeffreys–Wentzel–Kramers–Brillouin, also known as semiclassical) approximation. We also point out that care should be taken when applying the method of the linear combination of atomic orbitals (LCAO) in an optical lattice context. A summary of the exact solution in terms of Mathieu functions is also given. (paper)
The dimension split element-free Galerkin method for three-dimensional potential problems
Meng, Z. J.; Cheng, H.; Ma, L. D.; Cheng, Y. M.
2018-02-01
This paper presents the dimension split element-free Galerkin (DSEFG) method for three-dimensional potential problems, and the corresponding formulae are obtained. The main idea of the DSEFG method is that a three-dimensional potential problem can be transformed into a series of two-dimensional problems. For these two-dimensional problems, the improved moving least-squares (IMLS) approximation is applied to construct the shape function, which uses an orthogonal function system with a weight function as the basis functions. The Galerkin weak form is applied to obtain a discretized system equation, and the penalty method is employed to impose the essential boundary condition. The finite difference method is selected in the splitting direction. For the purposes of demonstration, some selected numerical examples are solved using the DSEFG method. The convergence study and error analysis of the DSEFG method are presented. The numerical examples show that the DSEFG method has greater computational precision and computational efficiency than the IEFG method.
Modified embedded-atom method interatomic potential for the Fe-Al system
International Nuclear Information System (INIS)
Lee, Eunkoo; Lee, Byeong-Joo
2010-01-01
An interatomic potential for the Fe-Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe-Al binary alloys-structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects-in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe-Al binary alloys is demonstrated.
Directory of Open Access Journals (Sweden)
Anna Wiehl
2014-12-01
Full Text Available This contribution aims at discussing policies of convergence as well as at questioning whether the current strategies really exploit the options of digital media to its full potential – especially with regard to transmedia-storytelling, interactivity, participation and networking. By the paradigm of the 'European Culture Channel' ARTE, we draw a sketch of the portfolio of existing and emerging new formats and user practices. In the second part, we examine one specific genre from this context: the web-or trans-media-documentary. Taking Prison Valley as a case study, we consider transformations on both the macro and the micro level. Eventually, we question whether ARTE fulfils its promise to be the first "100% bi-medial channel" (ARTE mission statement, or whether it promotes an 'extended side-by-sideness' of devices and practices – some first steps towards the synergetic potential of media convergence.
Molecular Methods Used for the Identification of Potentially Probiotic Lactobacillus reuteri Strains
Directory of Open Access Journals (Sweden)
Agnes Weiss
2005-01-01
Full Text Available Forty potentially probiotic Lactobacillus strains as well as reference strains of different genera were grown under standardised conditions. Cell masses were harvested and DNA was isolated. For identification, all strains were subjected to genus-specific polymerase chain reaction (PCR, and the affiliation with the genus Lactobacillus was confirmed for all isolates. Using two species-specific primer-pairs for Lactobacillus reuteri, specific amplicons were observed for eight of the forty investigated strains. For differentiation, these eight strains as well as the reference strains of the species L. reuteri and closely related species were subjected to randomly amplified polymorphic DNA (RAPD-PCR using fourteen arbitrary primers. Two selected strains as well as probiotic and common reference strains were further investigated applying pulsed field gel electrophoresis (PFGE. With the latter two methods, individual profiles were found for most strains, but no difference between probiotic and common strains could be made out.
International Nuclear Information System (INIS)
Toguri, Satohito; Asano, Hidekazu; Takao, Hajime; Matsuda, Takeshi; Amemiya, Kiyoshi
2008-01-01
(i) Bentonite Block: Applicability of manufacturing technology of buffer material was verified by manufacturing of full scale bentonite ring which consists of one-eight (1/8) dividing block (Outside Diameter (OD): 2.220 mm H: 300 mm). Density characteristic, dimension and scale effect, which were considered the tunnel environment under transportation, were evaluated. Vacuum suction technology was selected as handling technology for the ring. Hoisting characteristic of vacuum suction technology was presented through evaluation of the mechanical property of buffer material, the friction between blocks, etc. by using a full-scale bentonite ring (OD 2.200 mm, H 300 mm). And design of bentonite block and emplacement equipment were presented in consideration of manufacturability of the block, stability of handling and improvement of emplacement efficiency. (ii) Bentonite Pellet Filling: Basic characteristics such as water penetration, swelling and thermal conductivity of various kinds of bentonite pellet were collected by laboratory scale tests. Applicability of pellet filling technology was evaluated by horizontal filling test using a simulated full-scale drift tunnel (OD 2.200 mm, L 6 m) . Filling density, grain size distribution, etc. were also measured. (iii) In-Situ Compaction of Bentonite: Dynamic compaction method (heavy weight fall method) was selected as in-situ compaction technology. Compacting examination which used a full scale disposal pit (OD 2.360 mm) was carried out. Basic specification of compacting equipment and applicability of in-situ compaction technology were presented. Density, density distribution of buffer material and energy acted on the wall of the pit, were also measured. (author)
Systematic characterizations of text similarity in full text biomedical publications.
Sun, Zhaohui; Errami, Mounir; Long, Tara; Renard, Chris; Choradia, Nishant; Garner, Harold
2010-09-15
Computational methods have been used to find duplicate biomedical publications in MEDLINE. Full text articles are becoming increasingly available, yet the similarities among them have not been systematically studied. Here, we quantitatively investigated the full text similarity of biomedical publications in PubMed Central. 72,011 full text articles from PubMed Central (PMC) were parsed to generate three different datasets: full texts, sections, and paragraphs. Text similarity comparisons were performed on these datasets using the text similarity algorithm eTBLAST. We measured the frequency of similar text pairs and compared it among different datasets. We found that high abstract similarity can be used to predict high full text similarity with a specificity of 20.1% (95% CI [17.3%, 23.1%]) and sensitivity of 99.999%. Abstract similarity and full text similarity have a moderate correlation (Pearson correlation coefficient: -0.423) when the similarity ratio is above 0.4. Among pairs of articles in PMC, method sections are found to be the most repetitive (frequency of similar pairs, methods: 0.029, introduction: 0.0076, results: 0.0043). In contrast, among a set of manually verified duplicate articles, results are the most repetitive sections (frequency of similar pairs, results: 0.94, methods: 0.89, introduction: 0.82). Repetition of introduction and methods sections is more likely to be committed by the same authors (odds of a highly similar pair having at least one shared author, introduction: 2.31, methods: 1.83, results: 1.03). There is also significantly more similarity in pairs of review articles than in pairs containing one review and one nonreview paper (frequency of similar pairs: 0.0167 and 0.0023, respectively). While quantifying abstract similarity is an effective approach for finding duplicate citations, a comprehensive full text analysis is necessary to uncover all potential duplicate citations in the scientific literature and is helpful when
Directory of Open Access Journals (Sweden)
Qiusheng Wu
2014-11-01
Full Text Available Effective conservation of woodland vernal pools—important components of regional amphibian diversity and ecosystem services—depends on locating and mapping these pools accurately. Current methods for identifying potential vernal pools are primarily based on visual interpretation and digitization of aerial photographs, with variable accuracy and low repeatability. In this paper, we present an effective and efficient method for detecting and mapping potential vernal pools using stochastic depression analysis with additional geospatial analysis. Our method was designed to take advantage of high-resolution light detection and ranging (LiDAR data, which are becoming increasingly available, though not yet frequently employed in vernal pool studies. We successfully detected more than 2000 potential vernal pools in a ~150 km2 study area in eastern Massachusetts. The accuracy assessment in our study indicated that the commission rates ranged from 2.5% to 6.0%, while the proxy omission rate was 8.2%, rates that are much lower than reported errors of previous vernal pool studies conducted in the northeastern United States. One significant advantage of our semi-automated approach for vernal pool identification is that it may reduce inconsistencies and alleviate repeatability concerns associated with manual photointerpretation methods. Another strength of our strategy is that, in addition to detecting the point-based vernal pool locations for the inventory, the boundaries of vernal pools can be extracted as polygon features to characterize their geometric properties, which are not available in the current statewide vernal pool databases in Massachusetts.
International Nuclear Information System (INIS)
Song, Hongwei; Yang, Minghui; Lu, Yunpeng; Li, Jun; Guo, Hua
2016-01-01
An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD 3 reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.
A universal meteorological method to identify potential risk of wind erosion on heavy-textured soils
Directory of Open Access Journals (Sweden)
Středová Hana
2015-06-01
Full Text Available The climate of Central Europe, mainly winter seasons with no snow cover at lower altitudes and a spring drought as well, might cause erosion events on heavy-textured soils. The aim of this paper is to define a universal method to identify the potential risk of wind erosion on heavy-textured soils. The categorization of potential wind erosion risk due to meteorological conditions is based on: (i an evaluation of the number of freeze-thaw episodes forming bare soil surfaces during the cold period of year; and (ii, an evaluation of the number of days with wet soil surfaces during the cold period of year. In the period 2001–2012 (from November to March, episodes with temperature changes from positive to negative and vice versa (thaw-freeze and freeze-thaw cycles and the effects of wet soil surfaces in connection with aggregate disintegration, are identified. The data are spatially interpolated by GIS tools for areas in the Czech Republic with heavy-textured soils. Blending critical categories is used to locate potential risks. The level of risk is divided into six classes. Those areas identified as potentially most vulnerable are the same localities where the highest number of erosive episodes on heavy-textured soils was documented.
Full charge-density calculation of the surface energy of metals
DEFF Research Database (Denmark)
Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt
1994-01-01
of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....
Hongyang, Yu; Zhengang, Lu; Xi, Yang
2017-05-01
Modular Multilevel Converter is more and more widely used in high voltage DC transmission system and high power motor drive system. It is a major topological structure for high power AC-DC converter. Due to the large module number, the complex control algorithm, and the high power user’s back ground, the MMC model used for simulation should be as accurate as possible to simulate the details of how MMC works for the dynamic testing of the MMC controller. But so far, there is no sample simulation MMC model which can simulate the switching dynamic process. In this paper, one curve embedded full-bridge MMC modeling method with detailed representation of IGBT characteristics is proposed. This method is based on the switching curve referring and sample circuit calculation, and it is sample for implementation. Based on the simulation comparison test under Matlab/Simulink, the proposed method is proved to be correct.
Energy Technology Data Exchange (ETDEWEB)
Silvestre-Brac, Bernard [LPSC Universite Joseph Fourier, Grenoble 1, CNRS/IN2P3, Institut Polytechnique de Grenoble, Avenue des Martyrs 53, F-38026 Grenoble-Cedex (France); Semay, Claude; Buisseret, Fabien [Groupe de Physique Nucleaire Theorique, Universite de Mons-Hainaut, Academie universitaire Wallonie-Bruxelles, Place du Parc 20, B-7000 Mons (Belgium)], E-mail: silvestre@lpsc.in2p3.fr, E-mail: claude.semay@umh.ac.be, E-mail: fabien.buisseret@umh.ac.be
2009-06-19
The auxiliary field method is a new and efficient way to compute approximate analytical eigenenergies of the Schroedinger equation. This method has already been successfully applied to the case of central potentials of power-law and logarithmic forms. In the present work, we show that the Schroedinger equation with exponential potentials of the form -{alpha}r{sup {lambda}}exp(-{beta}r) can also be analytically solved by using the auxiliary field method. Closed formulae giving the critical heights and the energy levels of these potentials are presented. Special attention is drawn to the Yukawa potential and the pure exponential potential.
International Nuclear Information System (INIS)
Silvestre-Brac, Bernard; Semay, Claude; Buisseret, Fabien
2009-01-01
The auxiliary field method is a new and efficient way to compute approximate analytical eigenenergies of the Schroedinger equation. This method has already been successfully applied to the case of central potentials of power-law and logarithmic forms. In the present work, we show that the Schroedinger equation with exponential potentials of the form -αr λ exp(-βr) can also be analytically solved by using the auxiliary field method. Closed formulae giving the critical heights and the energy levels of these potentials are presented. Special attention is drawn to the Yukawa potential and the pure exponential potential
Validation and Recommendation of Methods to Measure Biogas Production Potential of Animal Manure
Directory of Open Access Journals (Sweden)
C. H. Pham
2013-06-01
Full Text Available In developing countries, biogas energy production is seen as a technology that can provide clean energy in poor regions and reduce pollution caused by animal manure. Laboratories in these countries have little access to advanced gas measuring equipment, which may limit research aimed at improving local adapted biogas production. They may also be unable to produce valid estimates of an international standard that can be used for articles published in international peer-reviewed science journals. This study tested and validated methods for measuring total biogas and methane (CH4 production using batch fermentation and for characterizing the biomass. The biochemical methane potential (BMP (CH4 NL kg−1 VS of pig manure, cow manure and cellulose determined with the Moller and VDI methods was not significantly different in this test (p>0.05. The biodegradability using a ratio of BMP and theoretical BMP (TBMP was slightly higher using the Hansen method, but differences were not significant. Degradation rate assessed by methane formation rate showed wide variation within the batch method tested. The first-order kinetics constant k for the cumulative methane production curve was highest when two animal manures were fermented using the VDI 4630 method, indicating that this method was able to reach steady conditions in a shorter time, reducing fermentation duration. In precision tests, the repeatability of the relative standard deviation (RSDr for all batch methods was very low (4.8 to 8.1%, while the reproducibility of the relative standard deviation (RSDR varied widely, from 7.3 to 19.8%. In determination of biomethane concentration, the values obtained using the liquid replacement method (LRM were comparable to those obtained using gas chromatography (GC. This indicates that the LRM method could be used to determine biomethane concentration in biogas in laboratories with limited access to GC.
International Nuclear Information System (INIS)
Xu, Peng; Gordon, Mark S.
2013-01-01
The charge transfer (CT) interaction, the most time-consuming term in the general effective fragment potential method, is made much more computationally efficient. This is accomplished by the projection of the quasiatomic minimal-basis-set orbitals (QUAMBOs) as the atomic basis onto the self-consistent field virtual molecular orbital (MO) space to select a subspace of the full virtual space called the valence virtual space. The diagonalization of the Fock matrix in terms of QUAMBOs recovers the canonical occupied orbitals and, more importantly, gives rise to the valence virtual orbitals (VVOs). The CT energies obtained using VVOs are generally as accurate as those obtained with the full virtual space canonical MOs because the QUAMBOs span the valence part of the virtual space, which can generally be regarded as “chemically important.” The number of QUAMBOs is the same as the number of minimal-basis MOs of a molecule. Therefore, the number of VVOs is significantly smaller than the number of canonical virtual MOs, especially for large atomic basis sets. This leads to a dramatic decrease in the computational cost
Fast Measurement of Methanol Concentration in Ionic Liquids by Potential Step Method
Directory of Open Access Journals (Sweden)
Michael L. Hainstock
2015-01-01
Full Text Available The development of direct methanol fuel cells required the attention to the electrolyte. A good electrolyte should not only be ionic conductive but also be crossover resistant. Ionic liquids could be a promising electrolyte for fuel cells. Monitoring methanol was critical in several locations in a direct methanol fuel cell. Conductivity could be used to monitor the methanol content in ionic liquids. The conductivity of 1-butyl-3-methylimidazolium tetrafluoroborate had a linear relationship with the methanol concentration. However, the conductivity was significantly affected by the moisture or water content in the ionic liquid. On the contrary, potential step could be used in sensing methanol in ionic liquids. This method was not affected by the water content. The sampling current at a properly selected sampling time was proportional to the concentration of methanol in 1-butyl-3-methylimidazolium tetrafluoroborate. The linearity still stood even when there was 2.4 M water present in the ionic liquid.
Directory of Open Access Journals (Sweden)
Lee Kyungkoo
2008-01-01
Full Text Available An analytical method to model failure of steel beam plastic hinges due to local buckling and low-cycle fatigue is proposed herein. This method is based on the plastic collapse mechanism approach and a yield-line plastic hinge (YLPH model whose geometry is based on buckled shapes of beam plastic hinges observed in experiments. Two limit states, strength degradation failure induced by local buckling and low-cycle fatigue fracture, are considered. The proposed YLPH model was developed for FEMA-350 WUF-W, RBS and Free Flange connections and validated in comparisons to experimental data. This model can be used to estimate the seismic rotation capacity of fully restrained beam-column connections in special steel moment-resisting frames under both monotonic and cyclic loading conditions.
Stratoudaki, Theodosia; Clark, Matt; Wilcox, Paul D
2016-09-19
Laser ultrasonics is a technique where lasers are employed to generate and detect ultrasound. A data collection method (full matrix capture) and a post processing imaging algorithm, the total focusing method, both developed for ultrasonic arrays, are modified and used in order to enhance the capabilities of laser ultrasonics for nondestructive testing by improving defect detectability and increasing spatial resolution. In this way, a laser induced ultrasonic phased array is synthesized. A model is developed and compared with experimental results from aluminum samples with side drilled holes and slots at depths of 5 - 20 mm from the surface.
Groundwater exploration by self-potential method; Shizen den`iho ni yoru chikasui tansa
Energy Technology Data Exchange (ETDEWEB)
Onaru, I; Irie, S; Mizunaga, H; Ushijima, K [Kyushu University, Fukuoka (Japan). Faculty of Engineering
1997-05-27
This paper describes results measured from the field experiments and data analysis of the groundwater exploration by self-potential method. The field survey was conducted in the vicinity of spring water source in the suburbs of Fukuoka City. For the field experiments, potential differences from the standard potential electrode set at the distance about 200 m were measured at multi-points, simultaneously. For the laboratory experiments, assuming that the groundwater flows in a permeable layer, streaming potential change was observed against the changes of flow rate and electrical conductivity. Thus, the generation of streaming potential was investigated. For the experiment using specimens obtained at the spring water source, the potential changed to negative and was stabilized in around -80 mV after 15 minutes. Numerical simulation was conducted by means of the three-dimensional finite difference method using parameters obtained from the laboratory experiments. From these results, the groundwater flow image could be obtained. It was also confirmed that the self-potential observed in the spring water source area was caused by the streaming potential. 11 refs., 9 figs.
Full-waveform detection of non-impulsive seismic events based on time-reversal methods
Solano, Ericka Alinne; Hjörleifsdóttir, Vala; Liu, Qinya
2017-12-01
We present a full-waveform detection method for non-impulsive seismic events, based on time-reversal principles. We use the strain Green's tensor as a matched filter, correlating it with continuous observed seismograms, to detect non-impulsive seismic events. We show that this is mathematically equivalent to an adjoint method for detecting earthquakes. We define the detection function, a scalar valued function, which depends on the stacked correlations for a group of stations. Event detections are given by the times at which the amplitude of the detection function exceeds a given value relative to the noise level. The method can make use of the whole seismic waveform or any combination of time-windows with different filters. It is expected to have an advantage compared to traditional detection methods for events that do not produce energetic and impulsive P waves, for example glacial events, landslides, volcanic events and transform-fault earthquakes for events which velocity structure along the path is relatively well known. Furthermore, the method has advantages over empirical Greens functions template matching methods, as it does not depend on records from previously detected events, and therefore is not limited to events occurring in similar regions and with similar focal mechanisms as these events. The method is not specific to any particular way of calculating the synthetic seismograms, and therefore complicated structural models can be used. This is particularly beneficial for intermediate size events that are registered on regional networks, for which the effect of lateral structure on the waveforms can be significant. To demonstrate the feasibility of the method, we apply it to two different areas located along the mid-oceanic ridge system west of Mexico where non-impulsive events have been reported. The first study area is between Clipperton and Siqueiros transform faults (9°N), during the time of two earthquake swarms, occurring in March 2012 and May
Directory of Open Access Journals (Sweden)
Xingjian Dong
2014-02-01
Full Text Available An efficient spectral element (SE with electric potential degrees of freedom (DOF is proposed to investigate the static electromechanical responses of a piezoelectric bimorph for its actuator and sensor functions. A sublayer model based on the piecewise linear approximation for the electric potential is used to describe the nonlinear distribution of electric potential through the thickness of the piezoelectric layers. An equivalent single layer (ESL model based on first-order shear deformation theory (FSDT is used to describe the displacement field. The Legendre orthogonal polynomials of order 5 are used in the element interpolation functions. The validity and the capability of the present SE model for investigation of global and local responses of the piezoelectric bimorph are confirmed by comparing the present solutions with those obtained from coupled 3-D finite element (FE analysis. It is shown that, without introducing any higher-order electric potential assumptions, the current method can accurately describe the distribution of the electric potential across the thickness even for a rather thick bimorph. It is revealed that the effect of electric potential is significant when the bimorph is used as sensor while the effect is insignificant when the bimorph is used as actuator, and therefore, the present study may provide a better understanding of the nonlinear induced electric potential for bimorph sensor and actuator.
Temperature dependence in interatomic potentials and an improved potential for Ti
International Nuclear Information System (INIS)
Ackland, G J
2012-01-01
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic potentials which are used in molecular dynamics, as a model for the forces on a system. These forces should be the derivative of the free energy of the electronic system, which includes contributions from the entropy of the electronic states. This free energy is weakly temperature dependent, and although this can be safely neglected in many cases there are some systems where the electronic entropy plays a significant role. Here a method is proposed to incorporate electronic entropy in the Sommerfeld approximation into empirical potentials. The method is applied as a correction to an existing potential for titanium. Thermal properties of the new model are calculated, and a simple method for fixing the melting point and solid-solid phase transition temperature for existing models fitted to zero temperature data is presented.
Simulation in full-scale mock-ups: an ergonomics evaluation method?
DEFF Research Database (Denmark)
Andersen, Simone Nyholm; Broberg, Ole
2014-01-01
This paper presents and exploratory study of four simulation sessions in full-scale mock-ups of future hospital facilities.......This paper presents and exploratory study of four simulation sessions in full-scale mock-ups of future hospital facilities....
Energy Technology Data Exchange (ETDEWEB)
Song, Hongwei, E-mail: hwsong@wipm.ac.cn; Yang, Minghui [Key Laboratory of Magnetic Resonance in Biological Systems, National Center for Magnetic Resonance in Wuhan, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Lu, Yunpeng [Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Li, Jun [School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044 (China); Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
2016-04-28
An initial state selected time-dependent wave packet method is applied to study the dynamics of the OH + CHD{sub 3} reaction with a six-dimensional model on a newly developed full-dimensional ab initio potential energy surface (PES). This quantum dynamical (QD) study is complemented by full-dimensional quasi-classical trajectory (QCT) calculations on the same PES. The QD results indicate that both translational energy and the excitation of the CH stretching mode significantly promote the reaction while the excitation of the umbrella mode has a negligible effect on the reactivity. For this early barrier reaction, interestingly, the CH stretching mode is more effective than translational energy in promoting the reaction except at very low collision energies. These QD observations are supported by QCT results. The higher efficacy of the CH stretching model in promoting this early barrier reaction is inconsistent with the prediction of the naively extended Polanyi’s rules, but can be rationalized by the recently proposed sudden vector projection model.
Directory of Open Access Journals (Sweden)
V. Z. Stetsyuk
2016-10-01
Full Text Available Informatization in medicine offers a lot of opportunities to enhance quality of medical support, accuracy of diagnosis and provides the use of accumulated experience. Modern program systems are utilized now as additional tools to get appropriate advice. This article offers the way to provide help for neurology department doctor of NCSH «OKHMATDYT» during diagnosis determining. It was decided to design the program system for this purpose based on differential diagnostic model. The key problems in differential diagnosis are symptoms similarity between each other in one disease group and the absence of key symptom. Therefore the differential diagnostic model is needed. It is constructed using the potential function method in characteristics space. This characteristics space is formed by 100-200 points - patients with their symptoms. The main feature of this method here is that the decision function is building during recognition step united with learning that became possible with the help of modern powerful computers.
Charge-transfer modified embedded atom method dynamic charge potential for Li-Co-O system.
Kong, Fantai; Longo, Roberto C; Liang, Chaoping; Nie, Yifan; Zheng, Yongping; Zhang, Chenxi; Cho, Kyeongjae
2017-11-29
To overcome the limitation of conventional fixed charge potential methods for the study of Li-ion battery cathode materials, a dynamic charge potential method, charge-transfer modified embedded atom method (CT-MEAM), has been developed and applied to the Li-Co-O ternary system. The accuracy of the potential has been tested and validated by reproducing a variety of structural and electrochemical properties of LiCoO 2 . A detailed analysis on the local charge distribution confirmed the capability of this potential for dynamic charge modeling. The transferability of the potential is also demonstrated by its reliability in describing Li-rich Li 2 CoO 2 and Li-deficient LiCo 2 O 4 compounds, including their phase stability, equilibrium volume, charge states and cathode voltages. These results demonstrate that the CT-MEAM dynamic charge potential could help to overcome the challenge of modeling complex ternary transition metal oxides. This work can promote molecular dynamics studies of Li ion cathode materials and other important transition metal oxides systems that involve complex electrochemical and catalytic reactions.
A Stochastic Inversion Method for Potential Field Data: Ant Colony Optimization
Liu, Shuang; Hu, Xiangyun; Liu, Tianyou
2014-07-01
Simulating natural ants' foraging behavior, the ant colony optimization (ACO) algorithm performs excellently in combinational optimization problems, for example the traveling salesman problem and the quadratic assignment problem. However, the ACO is seldom used to inverted for gravitational and magnetic data. On the basis of the continuous and multi-dimensional objective function for potential field data optimization inversion, we present the node partition strategy ACO (NP-ACO) algorithm for inversion of model variables of fixed shape and recovery of physical property distributions of complicated shape models. We divide the continuous variables into discrete nodes and ants directionally tour the nodes by use of transition probabilities. We update the pheromone trails by use of Gaussian mapping between the objective function value and the quantity of pheromone. It can analyze the search results in real time and promote the rate of convergence and precision of inversion. Traditional mapping, including the ant-cycle system, weaken the differences between ant individuals and lead to premature convergence. We tested our method by use of synthetic data and real data from scenarios involving gravity and magnetic anomalies. The inverted model variables and recovered physical property distributions were in good agreement with the true values. The ACO algorithm for binary representation imaging and full imaging can recover sharper physical property distributions than traditional linear inversion methods. The ACO has good optimization capability and some excellent characteristics, for example robustness, parallel implementation, and portability, compared with other stochastic metaheuristics.
International Nuclear Information System (INIS)
Kramer, T; Heller, E J; Parrott, R E
2008-01-01
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results and a variety of numerical methods have been developed to solve the time-dependent Schroedinger equation. The time-dependent methods work for nearly arbitrarily shaped potentials, including sources and sinks via complex-valued potentials. Many quantities are measured at fixed energy, which is seemingly not well suited for a time-dependent formulation. Very few methods exist to obtain the energy-dependent Green function for complicated potentials without resorting to ensemble averages or using certain lead-in arrangements. Here, we demonstrate in detail a time-dependent approach, which can accurately and effectively construct the energy-dependent Green function for very general potentials. The applications of the method are numerous, including chemical, mesoscopic, and atomic physics
Monitoring crack growth by a potential drop method
International Nuclear Information System (INIS)
Tomlinson, J.R.
1978-01-01
A theoretical model has been developed for the surface current flow and potential distribution around a surface breaking crack. This model's predictions have been confirmed in the laboratory and the method applied on site. It proved possible by careful design and rigorous testing to overcome the problems of interference in an electrically noisy environment. The principal weaknesses of the technique are that it is only capable of detecting cracks that break the accessible surface of the component, and that there may be problems with conductive bridging across the crack. On the other hand, the lack of any sophisticated probe in contact with the component makes the method suitable for high temperature use, and, being an electrical method, it is capable of continuous use. The use of a.c., as opposed to d.c., enables lower currents to be used. Given good access to the crack tip, a high sensitivity can be obtained, which enables noise rejection to be achieved with the use of a high threshold. (orig.) [de
According to the Method of Gulez Evaluation of the Recreational Potential of Kafkasör Urban Forest
Directory of Open Access Journals (Sweden)
Hilal Yılmaz
2009-04-01
Full Text Available Urban people not only attempt to satisfy their hunger for nature by performing some recreational activities in natural areas in their proximities but also they challenge to regain disappeared natural areas in and around their cities in order to make residential areas more liveable. When considered the conditions today, urban trees and forests have turned out to be obligatory facilities for urban people since they provide not only recreational services but also contributions to city aesthetics, public health (with clean air and oxygen supply, human psychology, city and national economy and urban ecology. In this study, it was aimed to determine the existent recreational potentials of Kafkasör urban forest in Artvin city by evaluating the recreational conditions of urban forests. For this aim, recreational value of Artvin Urban Forest tried to be calculated according to Gülez’s method in order to determine existent potentials of recreational areas. As the result of the study, it was found that recreational potential rate of the area was 66.9 %, which shows the area has high recreational potential. The most important factor affecting this high potential was found to be the landscape characteristics the area has and recreational facilities the area provides.
Bonitati, Joey; Slimmer, Ben; Li, Weichuan; Potel, Gregory; Nunes, Filomena
2017-09-01
The calculable form of the R-matrix method has been previously shown to be a useful tool in approximately solving the Schrodinger equation in nuclear scattering problems. We use this technique combined with the Gauss quadrature for the Lagrange-mesh method to efficiently solve for the wave functions of projectile nuclei in low energy collisions (1-100 MeV) involving an arbitrary number of channels. We include the local Woods-Saxon potential, the non-local potential of Perey and Buck, a Coulomb potential, and a coupling potential to computationally solve for the wave function of two nuclei at short distances. Object oriented programming is used to increase modularity, and parallel programming techniques are introduced to reduce computation time. We conclude that the R-matrix method is an effective method to predict the wave functions of nuclei in scattering problems involving both multiple channels and non-local potentials. Michigan State University iCER ACRES REU.
A new method for solving the two-center problem with relativistic potentials
International Nuclear Information System (INIS)
Gareev, F.A.; Gizzatkulov, M.Ch.
1977-01-01
A method has been proposed for the solution of the two-center problem with realistic potentials. It consists of two steps: first, a separable approximation to the single particle potentials is made and then the two-center problem with these separable potentials is solved exactly. The only approximations are introduced at the first stage in a well controllable way. As an example, we have calculated the single-particle energies and wave functions in the field of two 16 O like the Woods-Saxon potentials as functions of their distance R
Directory of Open Access Journals (Sweden)
Denis A.
2006-11-01
Full Text Available Les outils acoustiques de dernière génération permettent maintenant d'enregistrer l'ensemble des ondes générées par une source acoustique à l'intérieur d'une géométrie cylindrique telle qu'un puits de sondage. Le train d'onde qu'il est alors possible d'analyser se compose successivement de trois composantes majeures (l'onde de compression, de cisaillement et de Stoneley dont nous avons une représentation pour chaque position de la sonde à l'intérieur du puits. Nous présentons, dans ce texte, trois méthodes originales et rapides (calculs possibles sur le site même pour identifier, à partir du traitement de l'onde de Stoneley, les fractures ouvertes recoupées par un forage. Nous donnons, dans un premier temps, nos motivations pour le choix unique du traitement de l'onde de Stoneley pour, dans un deuxième temps, exposer les trois méthodes développées et montrer pour chacune d'entre elles une application pratique. Interest in recognizing and identifying fractures in a coherent formation for the petroleum, geothermal and storage (oil and gas, wastes sectors has led to the development of indirect prospection methods inside boreholes such as acoustic logging. The latest acoustic tools are capable of recording all waves generated by an acoustic logging tool inside a cyclindrical geometry such as a borehole. The wavetrain that can then be analyzed is successively made up of three major components (the P compression wave, the S shear wave and the Stoneley wave for which we have a representation for each position of the logging tool in the borehole. An example of a recording is shown in Fig. 1. Because of its specific features (high amplitudes, low frequency, high signal-to-noise ratio, the Stoneley wave is recognized to be a good indicator of open fractures. Therefore, we use simple digital processing to quantify the influence of fracturing on the propagation of the Stoneley wave. Three methods stemming from the digital processing of
Directory of Open Access Journals (Sweden)
François J. Verheggen
2012-12-01
Full Text Available The Colorado potato beetle (CPB has been a major insect pest to potato farming for over 150 years and various control methods have been established to reduce its impact on potato fields. Crop rotation and pesticide use are currently the most widely used approaches, although alternative methods are being developed. Here we review the role of various volatile and nonvolatile chemicals involved in behavior changes of CPB that may have potential for their control. First, we describe all volatile and nonvolatile chemicals involved in host plant localization and acceptance by CPB beetles, including glycoalcaloids and host plant volatiles used as kairomones. In the second section, we present the chemical signals used by CPB in intraspecific communication, including sex and aggregation pheromones. Some of these chemicals are used by natural enemies of CPBs to locate their prey and are presented in the third section. The last section of this review is devoted a discussion of the potential of some natural chemicals in biological control of CPB and to approaches that already reached efficient field applications.
The full size validation of remanent life assessment methods
International Nuclear Information System (INIS)
Hepworth, J.K.; Williams, J.A.
1988-03-01
A range of possible life assessment techniques for the remanent life appraisal of creeping structures is available in the published literature. However, due to the safety implications, the true conservatism of such methods cannot be assessed on operating plant. Consequently, the CEGB set up a four vessel programme in the Pressure Vessel Test Facility at the Marchwood Engineering Laboratories of the CEGB to underwrite and quantify the accuracy of these methods. The application of two non-destructive methods, namely strain monitoring and hardness measurement, to the data generated during about 12,000 hours of testing is examined. The current state of development of these methods is reviewed. Finally, the future CEGB programme relating to these vessels is discussed. (author)
A Method to Analyze the Potential of Optical Remote Sensing for Benthic Habitat Mapping
Directory of Open Access Journals (Sweden)
Rodrigo A. Garcia
2015-10-01
Full Text Available Quantifying the number and type of benthic classes that are able to be spectrally identified in shallow water remote sensing is important in understanding its potential for habitat mapping. Factors that impact the effectiveness of shallow water habitat mapping include water column turbidity, depth, sensor and environmental noise, spectral resolution of the sensor and spectral variability of the benthic classes. In this paper, we present a simple hierarchical clustering method coupled with a shallow water forward model to generate water-column specific spectral libraries. This technique requires no prior decision on the number of classes to output: the resultant classes are optically separable above the spectral noise introduced by the sensor, image based radiometric corrections, the benthos’ natural spectral variability and the attenuating properties of a variable water column at depth. The modeling reveals the effect reducing the spectral resolution has on the number and type of classes that are optically distinct. We illustrate the potential of this clustering algorithm in an analysis of the conditions, including clustering accuracy, sensor spectral resolution and water column optical properties and depth that enabled the spectral distinction of the seagrass Amphibolis antartica from benthic algae.
Bistafa, Carlos; Kitamura, Yukichi; Martins-Costa, Marilia T C; Nagaoka, Masataka; Ruiz-López, Manuel F
2018-05-22
We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials.
An induced current method for measuring zeta potential of electrolyte solution-air interface.
Song, Yongxin; Zhao, Kai; Wang, Junsheng; Wu, Xudong; Pan, Xinxiang; Sun, Yeqing; Li, Dongqing
2014-02-15
This paper reports a novel and very simple method for measuring the zeta potential of electrolyte solution-air interface. When a measuring electrode contacts the electrolyte solution-air interface, an electrical current will be generated due to the potential difference between the electrode-air surface and the electrolyte solution-air interface. The amplitude of the measured electric signal is linearly proportional to this potential difference; and depends only on the zeta potential at the electrolyte solution-air interface, regardless of the types and concentrations of the electrolyte. A correlation between the zeta potential and the measured voltage signal is obtained based on the experimental data. Using this equation, the zeta potential of any electrolyte solution-air interface can be evaluated quickly and easily by inserting an electrode through the electrolyte solution-air interface and measuring the electrical signal amplitude. This method was verified by comparing the obtained results of NaCl, MgCl2 and CaCl2 solutions of different pH values and concentrations with the zeta potential data reported in the published journal papers. Copyright © 2013 Elsevier Inc. All rights reserved.
Speed Math for Kids Helping Children Achieve Their Full Potential
Handley, Bill
2012-01-01
Popular Australian author and inspirational teacher, Bill Handley, has developed and, over the years, refined methods of teaching mathematics and learning strategies that have achieved amazing results. His best-selling book, Speed Mathematics convinced readers that people who excel at maths use better strategies and are not necessarily more intelligent.This book contains additional methods and applications based on the strategies taught in Speed Mathematics that make the principles clearer, encourage creative thought, and are just plain fun. The book was written for young people but people of
Ion-step method for surface potential sensing of silicon nanowires
Chen, S.; van Nieuwkasteele, Jan William; van den Berg, Albert; Eijkel, Jan C.T.
2016-01-01
This paper presents a novel stimulus-response method for surface potential sensing of silicon nanowire (Si NW) field-effect transistors. When an "ion-step" from low to high ionic strength is given as a stimulus to the gate oxide surface, an increase of double layer capacitance is therefore expected.
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M. Kotbi
2013-03-01
Full Text Available The choice of appropriate interaction models is among the major disadvantages of conventional methods such as Molecular Dynamics (MD and Monte Carlo (MC simulations. On the other hand, the so-called Reverse Monte Carlo (RMC method, based on experimental data, can be applied without any interatomic and/or intermolecular interactions. The RMC results are accompanied by artificial satellite peaks. To remedy this problem, we use an extension of the RMC algorithm, which introduces an energy penalty term into the acceptance criteria. This method is referred to as the Hybrid Reverse Monte Carlo (HRMC method. The idea of this paper is to test the validity of a combined potential model of coulomb and Lennard-Jones in a Fluoride glass system BaMnMF7 (M = Fe,V using HRMC method. The results show a good agreement between experimental and calculated characteristics, as well as a meaningful improvement in partial pair distribution functions (PDFs. We suggest that this model should be used in calculating the structural properties and in describing the average correlations between components of fluoride glass or a similar system. We also suggest that HRMC could be useful as a tool for testing the interaction potential models, as well as for conventional applications.
An efficient method to find potentially universal population genetic markers, applied to metazoans
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Chenuil Anne
2010-09-01
Full Text Available Abstract Background Despite the impressive growth of sequence databases, the limited availability of nuclear markers that are sufficiently polymorphic for population genetics and phylogeography and applicable across various phyla restricts many potential studies, particularly in non-model organisms. Numerous introns have invariant positions among kingdoms, providing a potential source for such markers. Unfortunately, most of the few known EPIC (Exon Primed Intron Crossing loci are restricted to vertebrates or belong to multigenic families. Results In order to develop markers with broad applicability, we designed a bioinformatic approach aimed at avoiding multigenic families while identifying intron positions conserved across metazoan phyla. We developed a program facilitating the identification of EPIC loci which allowed slight variation in intron position. From the Homolens databases we selected 29 gene families which contained 52 promising introns for which we designed 93 primer pairs. PCR tests were performed on several ascidians, echinoderms, bivalves and cnidarians. On average, 24 different introns per genus were amplified in bilaterians. Remarkably, five of the introns successfully amplified in all of the metazoan genera tested (a dozen genera, including cnidarians. The influence of several factors on amplification success was investigated. Success rate was not related to the phylogenetic relatedness of a taxon to the groups that most influenced primer design, showing that these EPIC markers are extremely conserved in animals. Conclusions Our new method now makes it possible to (i rapidly isolate a set of EPIC markers for any phylum, even outside the animal kingdom, and thus, (ii compare genetic diversity at potentially homologous polymorphic loci between divergent taxa.
Thermal phase transition with full 2-loop effective potential
Laine, M.; Meyer, M.; Nardini, G.
2017-07-01
Theories with extended Higgs sectors constructed in view of cosmological ramifications (gravitational wave signal, baryogenesis, dark matter) are often faced with conflicting requirements for their couplings; in particular those influencing the strength of a phase transition may be large. Large couplings compromise perturbative studies, as well as the high-temperature expansion that is invoked in dimensionally reduced lattice investigations. With the example of the inert doublet extension of the Standard Model (IDM), we show how a resummed 2-loop effective potential can be computed without a high-T expansion, and use the result to scrutinize its accuracy. With the exception of Tc, which is sensitive to contributions from heavy modes, the high-T expansion is found to perform well. 2-loop corrections weaken the transition in IDM, but they are moderate, whereby a strong transition remains an option.
Knowledge and usage of methods of online promotion by students as potential entrepreneurs
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Siemieniak Paulina
2017-01-01
Full Text Available According to popular belief, it has never been easier to raise funds to run and manage one’s own business. In an era of startups popping up like mushrooms, crowdfunding, business angels, venture capital and mobile Internet, investing in a business is a much easier undertaking than it was two decades ago. Furthermore, Augmented Reality available through mobile devices like smartphones or tablets, the Internet of Things, which makes the consumer feel like a science fiction character in their own home, or Virtual Reality shopping, a Matrix movie-like experience in a testing phase at the moment, provide increasingly more innovative ways to take one’s first steps in business, gather momentum, and win loyal customers. According to the results, running one’s own business is not a popular professional plan among young people, which is especially surprising given the fact that the majority of the respondents were students of specialisations that equipped them with knowledge facilitating entrepreneurial activities. Running one’s own business seemed to be an attractive career path for about 30% of the respondents. Although they realise the significance of the Internet in running their own business, they do not believe that this is always a necessary tool. The students declared knowledge of multiple methods of communication and promotion and often use social media channels, but rarely expressed the desire to use these measures. A particular way of using the Internet to foster entrepreneurship are methods of online promotion like Social Media Marketing or Search Engine Optimization. Those tools enable reaching potential customers and engaging in an active dialogue with them about their favourite brands, products and services. They also allow exchange of information with the entrepreneur and are currently one of the fundamental tools for creating a company’s success. The article presents the results of research on the knowledge of methods of online
A Shellcode Detection Method Based on Full Native API Sequence and Support Vector Machine
Cheng, Yixuan; Fan, Wenqing; Huang, Wei; An, Jing
2017-09-01
Dynamic monitoring the behavior of a program is widely used to discriminate between benign program and malware. It is usually based on the dynamic characteristics of a program, such as API call sequence or API call frequency to judge. The key innovation of this paper is to consider the full Native API sequence and use the support vector machine to detect the shellcode. We also use the Markov chain to extract and digitize Native API sequence features. Our experimental results show that the method proposed in this paper has high accuracy and low detection rate.
Johnson
1999-01-01
The electrokinetic behavior of granular quartz sand in aqueous solution is investigated by both microelectrophoresis and streaming potential methods. zeta potentials of surfaces composed of granular quartz obtained via streaming potential methods are compared to electrophoretic mobility zeta potential values of colloid-sized quartz fragments. The zeta values generated by these alternate methods are in close agreement over a wide pH range and electrolyte concentrations spanning several orders of magnitude. Streaming measurements performed on chemically heterogeneous mixtures of physically homogeneous sand are shown to obey a simple mixing model based on the surface area-weighted average of the streaming potentials associated with the individual end members. These experimental results support the applicability of the streaming potential method as a means of determining the zeta potential of granular porous media surfaces. Copyright 1999 Academic Press.
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Chiba Satoshi
2013-03-01
Full Text Available A dispersive coupled-channel optical model potential (DCCOMP that couples the ground-state rotational and low-lying vibrational bands of 238U and 232Th nuclei is studied. The derived DCCOMP couples almost all excited levels below 1 MeV of excitation energy of the corresponding even-even actinides. The ground state, octupole, beta, gamma, and non-axial bands are coupled. The first two isobar analogue states (IAS populated in the quasi-elastic (p,n reaction are also coupled in the proton induced calculation, making the potential approximately Lane consistent. The coupled-channel potential is based on a soft-rotor description of the target nucleus structure, where dynamic vibrations are considered as perturbations of the rigid rotor underlying structure. Matrix elements required to use the proposed structure model in Tamura coupled-channel scheme are derived. Calculated ratio R(U238/Th232 of the total cross-section difference to the averaged σT for 238U and 232Th nuclei is shown to be in excellent agreement with measured data.
First Generation College Student Leadership Potential: A Mixed Methods Analysis
Hojan-Clark, Jane M.
2010-01-01
This mixed methods research compared the leadership potential of traditionally aged first generation college students to that of college students whose parents are college educated. A college education provides advantages to those who can obtain it (Baum & Payea, 2004; Black Issues in Higher Education, 2005; Education and the Value of…
Ab initio pair potentials for FCC metals: An application of the method of Moebius transform
International Nuclear Information System (INIS)
Mookerjee, A.; Chen Nanxian; Kumar, V.; Satter, M.A.
1991-10-01
We use the method of Moebius transform introduced by one of us (Chen, Phys. Rev. Lett. 64, 1193 (1990)) to obtain pair potentials for fcc metals from first principles total energy calculations. The derivation is exact for radial potentials and it converges much faster than the earlier reported method of Carlsson-Gelatt-Ehrenreich. We have tested this formulation for Cu using the tight binding representation of the linear muffin tin orbital method. Our results agree with those obtained by Carlsson et al. and qualitatively with the other Morse-type pair potentials derived from effective medium theories. (author). 18 refs, 3 figs, 3 tabs
The ab initio model potential method. Second series transition metal elements
International Nuclear Information System (INIS)
Barandiaran, Z.; Seijo, L.; Huzinaga, S.
1990-01-01
The ab initio core method potential model (AIMP) has already been presented in its nonrelativistic version and applied to the main group and first series transition metal elements [J. Chem. Phys. 86, 2132 (1987); 91, 7011 (1989)]. In this paper we extend the AIMP method to include relativistic effects within the Cowan--Griffin approximation and we present relativistic Zn-like core model potentials and valence basis sets, as well as their nonrelativistic Zn-like core and Kr-like core counterparts. The pilot molecular calculations on YO, TcO, AgO, and AgH reveal that the 4p orbital is indeed a core orbital only at the end part of the series, whereas the 4s orbital can be safely frozen from Y to Cd. The all-electron and model potential results agree in 0.01--0.02 A in R e and 25--50 cm -1 in bar ν e if the same type of valence part of the basis set is used. The comparison of the relativistic results on AgH with those of the all-electron Dirac--Fock calculations by Lee and McLean is satisfactory: the absolute value of R e is reproduced within the 0.01 A margin and the relativistic contraction of 0.077 A is also very well reproduced (0.075 A). Finally, the relative magnitude of the effects of the core orbital change, mass--velocity potential, and Darwin potential on the net relativistic effects are analyzed in the four molecules studied
An Excel‐based implementation of the spectral method of action potential alternans analysis
Pearman, Charles M.
2014-01-01
Abstract Action potential (AP) alternans has been well established as a mechanism of arrhythmogenesis and sudden cardiac death. Proper interpretation of AP alternans requires a robust method of alternans quantification. Traditional methods of alternans analysis neglect higher order periodicities that may have greater pro‐arrhythmic potential than classical 2:1 alternans. The spectral method of alternans analysis, already widely used in the related study of microvolt T‐wave alternans, has also been used to study AP alternans. Software to meet the specific needs of AP alternans analysis is not currently available in the public domain. An AP analysis tool is implemented here, written in Visual Basic for Applications and using Microsoft Excel as a shell. This performs a sophisticated analysis of alternans behavior allowing reliable distinction of alternans from random fluctuations, quantification of alternans magnitude, and identification of which phases of the AP are most affected. In addition, the spectral method has been adapted to allow detection and quantification of higher order regular oscillations. Analysis of action potential morphology is also performed. A simple user interface enables easy import, analysis, and export of collated results. PMID:25501439
Systematic Convergence in Applying Variational Method to Double-Well Potential
Mei, Wai-Ning
2016-01-01
In this work, we demonstrate the application of the variational method by computing the ground- and first-excited state energies of a double-well potential. We start with the proper choice of the trial wave functions using optimized parameters, and notice that accurate expectation values in excellent agreement with the numerical results can be…
International Nuclear Information System (INIS)
Arnvig, P.E.; Bisgard, A.D.
1996-01-01
The development of a potentiostatic method for determining the potential independent Critical Pitting Temperature (CPT) using the Avesta Cell is presented. The new potentiostatic method has been used to determine the CPT for austenitic stainless steels. The precision of the potentiostatic method of approximately ±2 C is close to that of the traditional potentiodynamic method. The time required to determine a CPT is much shorter than when using the potentiodynamic method. A CPT is obtained within 1.5 to 3 hours for each specimen. The influence of various experimental parameters such as electrochemical potential, evaluation criteria for the CPT, test area, stabilization time prior to polarization and inert gas purging is described. The lack of sensitivity towards many of these parameters as well as the high reproducibility obtained is associated with fundamentals of the pitting process. It is argued that the potential independent CPT characterizes the stable propagating pitting event as opposed to the potential dependent CPT or pitting potentials, which to a larger extent are affected by the nucleation part of the pitting process
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Kyoung-Rok Lee
2013-12-01
Full Text Available A floating Oscillating Water Column (OWC wave energy converter, a Backward Bent Duct Buoy (BBDB, was simulated using a state-of-the-art, two-dimensional, fully-nonlinear Numerical Wave Tank (NWT technique. The hydrodynamic performance of the floating OWC device was evaluated in the time domain. The acceleration potential method, with a full-updated kernel matrix calculation associated with a mode decomposition scheme, was implemented to obtain accurate estimates of the hydrodynamic force and displacement of a freely floating BBDB. The developed NWT was based on the potential theory and the boundary element method with constant panels on the boundaries. The mixed Eulerian-Lagrangian (MEL approach was employed to capture the nonlinear free surfaces inside the chamber that interacted with a pneumatic pressure, induced by the time-varying airflow velocity at the air duct. A special viscous damping was applied to the chamber free surface to represent the viscous energy loss due to the BBDB's shape and motions. The viscous damping coefficient was properly selected using a comparison of the experimental data. The calculated surface elevation, inside and outside the chamber, with a tuned viscous damping correlated reasonably well with the experimental data for various incident wave conditions. The conservation of the total wave energy in the computational domain was confirmed over the entire range of wave frequencies.
Current matrix element in HAL QCD's wavefunction-equivalent potential method
Watanabe, Kai; Ishii, Noriyoshi
2018-04-01
We give a formula to calculate a matrix element of a conserved current in the effective quantum mechanics defined by the wavefunction-equivalent potentials proposed by the HAL QCD collaboration. As a first step, a non-relativistic field theory with two-channel coupling is considered as the original theory, with which a wavefunction-equivalent HAL QCD potential is obtained in a closed analytic form. The external field method is used to derive the formula by demanding that the result should agree with the original theory. With this formula, the matrix element is obtained by sandwiching the effective current operator between the left and right eigenfunctions of the effective Hamiltonian associated with the HAL QCD potential. In addition to the naive one-body current, the effective current operator contains an additional two-body term emerging from the degrees of freedom which has been integrated out.
Full wave simulation of waves in ECRIS plasmas based on the finite element method
Energy Technology Data Exchange (ETDEWEB)
Torrisi, G. [INFN - Laboratori Nazionali del Sud, via S. Sofia 62, 95123, Catania, Italy and Università Mediterranea di Reggio Calabria, Dipartimento di Ingegneria dell' Informazione, delle Infrastrutture e dell' Energia Sostenibile (DIIES), Via Graziella, I (Italy); Mascali, D.; Neri, L.; Castro, G.; Patti, G.; Celona, L.; Gammino, S.; Ciavola, G. [INFN - Laboratori Nazionali del Sud, via S. Sofia 62, 95123, Catania (Italy); Di Donato, L. [Università degli Studi di Catania, Dipartimento di Ingegneria Elettrica Elettronica ed Informatica (DIEEI), Viale Andrea Doria 6, 95125 Catania (Italy); Sorbello, G. [INFN - Laboratori Nazionali del Sud, via S. Sofia 62, 95123, Catania, Italy and Università degli Studi di Catania, Dipartimento di Ingegneria Elettrica Elettronica ed Informatica (DIEEI), Viale Andrea Doria 6, 95125 Catania (Italy); Isernia, T. [Università Mediterranea di Reggio Calabria, Dipartimento di Ingegneria dell' Informazione, delle Infrastrutture e dell' Energia Sostenibile (DIIES), Via Graziella, I-89100 Reggio Calabria (Italy)
2014-02-12
This paper describes the modeling and the full wave numerical simulation of electromagnetic waves propagation and absorption in an anisotropic magnetized plasma filling the resonant cavity of an electron cyclotron resonance ion source (ECRIS). The model assumes inhomogeneous, dispersive and tensorial constitutive relations. Maxwell's equations are solved by the finite element method (FEM), using the COMSOL Multiphysics{sup ®} suite. All the relevant details have been considered in the model, including the non uniform external magnetostatic field used for plasma confinement, the local electron density profile resulting in the full-3D non uniform magnetized plasma complex dielectric tensor. The more accurate plasma simulations clearly show the importance of cavity effect on wave propagation and the effects of a resonant surface. These studies are the pillars for an improved ECRIS plasma modeling, that is mandatory to optimize the ion source output (beam intensity distribution and charge state, especially). Any new project concerning the advanced ECRIS design will take benefit by an adequate modeling of self-consistent wave absorption simulations.
Determining the U-Value of Façades Using the Thermometric Method: Potentials and Limitations
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David Bienvenido-Huertas
2018-02-01
Full Text Available The thermal transmittance of building envelopes determines to a large extent the energy demand of buildings. Thus, there is a keen interest in having methods which can precisely evaluate thermal transmittance. From a scientific point of view, this study analyses the viability of the application of the thermometric method (THM, one of the most used methods in Spain. For this purpose, the test method has been improved by determining the adequate test conditions, the selection and installation of equipment, data acquisition and post-processing, and the estimation of uncertainty. We analyse eight case studies in a Mediterranean climate (Csa to determine the potentials and limitations of the method. The results show that the values obtained through THM are valid under winter environmental conditions with relative uncertainties between 6% and 13%, while difficulties to perform the test in optimal conditions, and therefore to obtain valid results in warmer seasons, are detected. In this regard, the case studies which obtained a greater number of observations by performing the filtrate conditions were able to obtain representative results. Furthermore, there are significant differences depending on the kind of equipment and probes used during the experimental campaign. Finally, in warm climate regions a data filtrate can be considered for observations of a temperature difference higher than 5 °C, obtaining valid results for the case studies, although the rise in the thermal gradient can guarantee a greater stability of data.
The Sturmian expansion: A well-depth-method for orbitals in a deformed potential
International Nuclear Information System (INIS)
Bang, J.M.; Vaagen, J.S.
1980-01-01
The Sturmian expansion method has over the years successfully been used to generate orbitals in a deformed potential. In this paper we review the method in detail including more recent extentions. The convergence properties are discussed in terms of examples of current interest for nucleon-transfer reactions. Comparisons with other methods are also made. (orig.)
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Marcelo D. Cabezas
2016-01-01
Full Text Available The use of renewable energies requires a precise and detailed quantification of the resource available. Because of the cost of solar stations or limited availability of skilled human resources, in most emerging countries, this assessment is made only on a few points scattered over large areas. We report here a simple and inexpensive method to evaluate the photovoltaic (PV potential for a specific geographic region and a given PV capture technology. The system allows for a direct evaluation of the energy actually obtainable by scaling the measurement array of photovoltaic cells. The proposed measurement system can be installed as a stand-alone unit, or as part of a measurement network, connected to a more sophisticated central hub. The measurement station consists of said PV array (or similar PV array, a resistor, and a portable data logger. The system is calibrated with a device composed of a small array of PV cells, a resistor load bank, and two multimeters. Due to its low cost, this system can be replicated as many times as required with minimal investment. This would make it possible to evaluate the available photovoltaic potential of large regions with accurate and detailed data. Measurements carried out in Buenos Aires and in Antarctica confirm the consistency of the method.
Evaluation of the constant potential method in simulating electric double-layer capacitors
Energy Technology Data Exchange (ETDEWEB)
Wang, Zhenxing; Laird, Brian B., E-mail: blaird@ku.edu [Department of Chemistry, University of Kansas, Lawrence, Kansas 66045 (United States); Yang, Yang; Olmsted, David L.; Asta, Mark [Department of Materials Science and Engineering, University of California, Berkeley, California 94720 (United States)
2014-11-14
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO{sub 4}-acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of “inner-sphere adsorbed” Li{sup +} ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li{sup +} ions to the electrode surface.
Evaluation of the constant potential method in simulating electric double-layer capacitors
International Nuclear Information System (INIS)
Wang, Zhenxing; Laird, Brian B.; Yang, Yang; Olmsted, David L.; Asta, Mark
2014-01-01
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO 4 -acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of “inner-sphere adsorbed” Li + ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li + ions to the electrode surface
Facies Constrained Elastic Full Waveform Inversion
Zhang, Z.
2017-05-26
Current efforts to utilize full waveform inversion (FWI) as a tool beyond acoustic imaging applications, for example for reservoir analysis, face inherent limitations on resolution and also on the potential trade-off between elastic model parameters. Adding rock physics constraints does help to mitigate these issues. However, current approaches to add such constraints are based on averaged type rock physics regularization terms. Since the true earth model consists of different facies, averaging over those facies naturally leads to smoothed models. To overcome this, we propose a novel way to utilize facies based constraints in elastic FWI. A so-called confidence map is calculated and updated at each iteration of the inversion using both the inverted models and the prior information. The numerical example shows that the proposed method can reduce the cross-talks and also can improve the resolution of inverted elastic properties.
Facies Constrained Elastic Full Waveform Inversion
Zhang, Z.; Zabihi Naeini, E.; Alkhalifah, Tariq Ali
2017-01-01
Current efforts to utilize full waveform inversion (FWI) as a tool beyond acoustic imaging applications, for example for reservoir analysis, face inherent limitations on resolution and also on the potential trade-off between elastic model parameters. Adding rock physics constraints does help to mitigate these issues. However, current approaches to add such constraints are based on averaged type rock physics regularization terms. Since the true earth model consists of different facies, averaging over those facies naturally leads to smoothed models. To overcome this, we propose a novel way to utilize facies based constraints in elastic FWI. A so-called confidence map is calculated and updated at each iteration of the inversion using both the inverted models and the prior information. The numerical example shows that the proposed method can reduce the cross-talks and also can improve the resolution of inverted elastic properties.
International Nuclear Information System (INIS)
Hu Mingkao; Shen Zhengxin; Li Binghai; Cai Genqing
2010-01-01
This paper briefly introduces the development of airborne radioactive survey and the background of carrying out full-spectrum study. It also introduces the method, standard and application example of using the full-spectrum information of airborne gamma spectrum to predict U-metallogenic prospective areas. The field checking has found that uranium in the water of the prospective area is three magnitude higher than that in the normal area. The developmment and the application of this method will play a multiplier role in reusing the library stored data evaluating uranium resource potential in our Country. (authors)
Efficient G0W0 using localized basis sets: a benchmark for molecules
Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel
Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.
Directory of Open Access Journals (Sweden)
Kuljanin Tatjana A.
2017-01-01
Full Text Available The affinity of calcium ion binding from CaO used in the most common process of purification of sugar beet juice is relatively low. Therefore, large amounts of this compound are required. This paper presents the theoretical basis of a novel sugar beet juice purification method based on the application of the binary system CaSO4/Al2(SO4 . In order to monitor the process of coagulation and precipitation of pectin in the presence of CaSO4/Al2(SO43, two methods were compared: measurement of the zeta potential and of residual solution turbidity. The zeta potential of pectin solution was determined by electrophoretic method, while the residual turbidity was determined by spectrophotometry. Two model solutions of pectin (0.1 % w/w were investigated. Studies were performed with 10 different concentrations of the binary solution CaSO4/Al2(SO43 (50 - 500 g dm-3. The amount of the precipitant CaSO4/Al2(SO43 (1:1 w/w needed to achieve the minimum solution turbidity and charge neutralization of pectin particles (zero zeta potential were measured and compared. Colloidal destabilization occurred before a complete neutralization of the surface charge of pectin particles (zeta potential ~ 0 mV. Optimal quantities (490 - 705 mg g-1 pectin of the applied binary mixture, were obtained using both methods. This is much lower than the amount of CaO that is commonly used in the conventional process of sugar beet juice purification (about 9 g• g-1 pectin. The use of these precipitants could be important from both economic and environmental point of view. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. TR 31055
An Excel-based implementation of the spectral method of action potential alternans analysis.
Pearman, Charles M
2014-12-01
Action potential (AP) alternans has been well established as a mechanism of arrhythmogenesis and sudden cardiac death. Proper interpretation of AP alternans requires a robust method of alternans quantification. Traditional methods of alternans analysis neglect higher order periodicities that may have greater pro-arrhythmic potential than classical 2:1 alternans. The spectral method of alternans analysis, already widely used in the related study of microvolt T-wave alternans, has also been used to study AP alternans. Software to meet the specific needs of AP alternans analysis is not currently available in the public domain. An AP analysis tool is implemented here, written in Visual Basic for Applications and using Microsoft Excel as a shell. This performs a sophisticated analysis of alternans behavior allowing reliable distinction of alternans from random fluctuations, quantification of alternans magnitude, and identification of which phases of the AP are most affected. In addition, the spectral method has been adapted to allow detection and quantification of higher order regular oscillations. Analysis of action potential morphology is also performed. A simple user interface enables easy import, analysis, and export of collated results. © 2014 The Author. Physiological Reports published by Wiley Periodicals, Inc. on behalf of the American Physiological Society and The Physiological Society.
Inversion of potential field data using the finite element method on parallel computers
Gross, L.; Altinay, C.; Shaw, S.
2015-11-01
In this paper we present a formulation of the joint inversion of potential field anomaly data as an optimization problem with partial differential equation (PDE) constraints. The problem is solved using the iterative Broyden-Fletcher-Goldfarb-Shanno (BFGS) method with the Hessian operator of the regularization and cross-gradient component of the cost function as preconditioner. We will show that each iterative step requires the solution of several PDEs namely for the potential fields, for the adjoint defects and for the application of the preconditioner. In extension to the traditional discrete formulation the BFGS method is applied to continuous descriptions of the unknown physical properties in combination with an appropriate integral form of the dot product. The PDEs can easily be solved using standard conforming finite element methods (FEMs) with potentially different resolutions. For two examples we demonstrate that the number of PDE solutions required to reach a given tolerance in the BFGS iteration is controlled by weighting regularization and cross-gradient but is independent of the resolution of PDE discretization and that as a consequence the method is weakly scalable with the number of cells on parallel computers. We also show a comparison with the UBC-GIF GRAV3D code.
Exactness of supersymmetric WKB method for translational shape invariant potentials
International Nuclear Information System (INIS)
Cheng, K M; Leung, P T; Pang, C S
2003-01-01
By examining the generic form of the superpotential of translational shape invariant potentials (TSIPs), we explicitly show the exactness of the lowest order supersymmetric WKB (SWKB) formula for TSIPs. Remarkably, our method applies to both unbroken and broken supersymmetric systems. We also demonstrate the equivalence of one-parameter and multi-parameter TSIPs, thus establishing the exactness of the SWKB formula for all TSIPs
Exactness of supersymmetric WKB method for translational shape invariant potentials
Cheng, K M; Pang, C S
2003-01-01
By examining the generic form of the superpotential of translational shape invariant potentials (TSIPs), we explicitly show the exactness of the lowest order supersymmetric WKB (SWKB) formula for TSIPs. Remarkably, our method applies to both unbroken and broken supersymmetric systems. We also demonstrate the equivalence of one-parameter and multi-parameter TSIPs, thus establishing the exactness of the SWKB formula for all TSIPs.
Application of the DC potential drop and the partial unloading methods to fracture mechanics tests
International Nuclear Information System (INIS)
Heerens, J.; Schwalbe, K.H.; Hellmann, D.; Knaack, J.; Mueller-Roos, J.
1985-01-01
The ability of the DC potential drop method and the partial unloading technique to measure crack growth and to detect initation of crack growth has been investigated using a number of steels and aluminium alloys. It was found that within the range of parameters investigated both of these methods can be recommended for the determination of the R-curve; however, since at small amounts of crack growth the DC potential drop method gave more consistent results it is therefore considered to be superior. The initation values J(0) of J determined by fractography were compared with J(Ic) as obtained by current practice. It was found that J(Ic) is poorly related to initation or to specific amount of crack growth. A modification of the J(Ic) procedure is proposed. Two contacting arrangements of the DC potential drop method were checked for initation detection: one indicates initation by a potential minimum (related to a J value J(min)), the other by the intersection of the R-curve with the blunting line (related to a J value J(int)). (orig.) [de
Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang
2015-01-01
A vibration testing method based on free vibration theory in a ââfreeâfreeâ support condition was investigated for evaluating the modulus of elasticity (MOE) of full-size wood composite panels (WCPs). Vibration experiments were conducted on three types of WCPs (medium density fibreboard, particleboard, and plywood) to determine the dynamic MOE of the panels. Static...
Synaptic neurochemistry: Potential targets for the development of new tracer imaging methods
International Nuclear Information System (INIS)
Frey, K.A.
1991-01-01
Radiotracer techniques for measuring biochemical and pharmacologic processes unique to the synapse and to chemically defined neuronal populations are now under investigation. These methods make use of neuronal biochemical specializations determined by invasive animal experiments and confirmed by human biopsy and autopsy. Early investigators focused on determination of neurotransmitter receptors. More recently, attention has turned to evaluation of presynaptic markers such as steps in neurotransmitter synthesis, storage and degradation, and to the potential evaluation of new postsynaptic markers, including chemical second-messenger activities and receptor-grated ion channel distributions. In this review, synaptic neurochemistry is presented with attention to potential radiotracer imaging methods. Strategies for selecting and applying neuropharmacologic methods to disorders of the human brain are outlined. The methodological requirements of new radiotracer imaging techniques are summarized according to their desired application. Finally, distinctions between in vitro and in vivo measurements of these processes are outlined, along with strategies for detecting such differences
Li, Shiyang; Zheng, Limei; Jiang, Wenhua; Sahul, Raffi; Gopalan, Venkatraman; Cao, Wenwu
2013-09-14
The most difficult task in the characterization of complete set material properties for piezoelectric materials is self-consistency. Because there are many independent elastic, dielectric, and piezoelectric constants, several samples are needed to obtain the full set constants. Property variation from sample to sample often makes the obtained data set lack of self-consistency. Here, we present a method, based on pulse-echo ultrasound and inverse impedance spectroscopy, to precisely determine the full set physical properties of piezoelectric materials using only one small sample, which eliminated the sample to sample variation problem to guarantee self-consistency. The method has been applied to characterize the [001] C poled Mn modified 0.27Pb(In 1/2 Nb 1/2 )O 3 -0.46Pb(Mg 1/3 Nb 2/3 )O 3 -0.27PbTiO 3 single crystal and the validity of the measured data is confirmed by a previously established method. For the inverse calculations using impedance spectrum, the stability of reconstructed results is analyzed by fluctuation analysis of input data. In contrast to conventional regression methods, our method here takes the full advantage of both ultrasonic and inverse impedance spectroscopy methods to extract all constants from only one small sample. The method provides a powerful tool for assisting novel piezoelectric materials of small size and for generating needed input data sets for device designs using finite element simulations.
The overlapping distribution method to compute chemical potentials of chain molecules
Mooij, G.C.A.M.; Frenkel, D.
1994-01-01
The chemical potential of continuously deformable chain molecules can be estimated by measuring the average Rosenbluth weight associated with the virtual insertion of a molecule. We show how to generalize the overlapping-distribution method of Bennett to histograms of Rosenbluth weights. In this way
Puthen Veettil, Binesh; König, Dirk; Huang, Shujuan; Patterson, Robert; Conibeer, Gavin
2017-02-01
Silicon nanocrystals embedded in a dielectric matrix have been considered a potential candidate for many optoelectronic and photovoltaic applications and have been under vigorous study in recent years. One of the main properties of interest in this application is the absorption bandgap, which is determined by the quantum confinement of silicon nanocrystals. The ability to predict the absorption bandgap is a key step in designing an optimum solar cell using this material. Although several higher level algorithms are available to predict the electronic confinement in these nanocrystals, most of them make regular-shape assumptions for the ease of computation. In this work, we present a model for the accurate prediction of the quantum confinement in silicon nanocrystals of non-regular shape by employing an efficient, self-consistent Full-Multi-Grid method. Confined energies in spherical, elongated, and arbitrarily shaped nanocrystals are calculated. The excited level calculations quantify the wavefunction coupling and energy level splitting arising due to the proximity of dots. The splitting magnitude was found to be as high as 0.1 eV for the 2 nm size silicon quantum dots. The decrease in confinement energy due to the elongation of dots was found to be more than 0.2 eV, and the trend was similar for different dielectric materials. Theoretical predictions were compared to the results from optical and structural characterisation and found to be in agreement. The loss of degeneracy in highly asymmetric quantum dots, such as a "horse-shoe" shaped quantum dot, significantly affects the excited state energies.
A method for evaluating photovoltaic potential in China based on GIS platform
Wang, L. Z.; Tan, H. W.; Ji, L.; Wang, D.
2017-11-01
Solar photovoltaic systems are commonly utilized in China. However, the associated research is still lack of its resource potential analysis in all regions in China. Based on the existed data about solar radiation and system conversion efficiency data, a new method for distributed photovoltaic potential assessment has been presented. The experiment of three kinds of solar photovoltaic system has been set up for the purpose of analyzing the relationship between conversion efficiency and environmental parameters. This paper fits the relationship between conversion efficiency and solar radiation intensity. This method takes into account the amount of solar radiation that is effectively generated and drives away the weak values. With the spatial analysis function of geographic information system (GIS) platform, frequency distribution of solar radiation intensity and PV potential in China can be derived. Furthermore, analytical results show that monocrystalline-silicon PV generation in the north-western and northern areas have reached a level of more than 200 kWh/(m2.a), making those areas be suitable for the development of PV system. However, the potential for southwest areas reaches a level of only 130 kWh/(m2.a). This paper can provide the baseline reference for solar energy development planning.
Hydrodynamic parameters estimation from self-potential data in a controlled full scale site
Chidichimo, Francesco; De Biase, Michele; Rizzo, Enzo; Masi, Salvatore; Straface, Salvatore
2015-03-01
A multi-physical approach developed for the hydrodynamic characterization of porous media using hydrogeophysical information is presented. Several pumping tests were performed in the Hydrogeosite Laboratory, a controlled full-scale site designed and constructed at the CNR-IMAA (Consiglio Nazionale delle Ricerche - Istituto di Metodologia per l'Analisi Ambientale), in Marsico Nuovo (Basilicata Region, Southern Italy), in order to obtain an intermediate stage between laboratory experiments and field survey. The facility consists of a pool, used to study water infiltration processes, to simulate the space and time dynamics of subsurface contamination phenomena, to improve and to find new relationship between geophysical and hydrogeological parameters, to test and to calibrate new geophysical techniques and instruments. Therefore, the Hydrogeosite Laboratory has the advantage of carrying out controlled experiments, like in a flow cell or sandbox, but at field comparable scale. The data collected during the experiments have been used to estimate the saturated hydraulic conductivity ks [ms-1] using a coupled inversion model working in transient conditions, made up of the modified Richards equation describing the water flow in a variably saturated porous medium and the Poisson equation providing the self-potential ϕ [V], which naturally occurs at points of the soil surface owing to the presence of an electric field produced by the motion of underground electrolytic fluids through porous systems. The result obtained by this multi-physical numerical approach, which removes all the approximations adopted in previous works, makes a useful instrument for real heterogeneous aquifer characterization and for predictive analysis of its behavior.
On one pion exchange potential with quark exchange in the resonating group method
International Nuclear Information System (INIS)
Braeuer, K.; Faessler, A.; Fernandez, F.; Shimizu, K.
1985-01-01
The effect of quark exchange between different nucleons on the one pion exchange potential is studied in the framework of the resonating group method. The calculated phase shifts including the one pion exchange potential with quark exchange in addition to the one gluon plus sigma meson exchange are shown to be consistent with experiments. Especially the p-wave phase shifts are improved by taking into account the quark exchange on the one pion exchange potential. (orig.)
Sensitivity of radiation methods of diagnosis of electric potentials in dielectric materials
International Nuclear Information System (INIS)
Sapozhkov, Yu.I.; Smekalin, L.F.; Yagushkin, N.I.
1985-01-01
On the base of the albedo method the characteristics of radiation methods of diagnosis of electric potentials inside dielectrics, such as sensitivity and resolution are considered. Investigations are carried out for electron energies of tens keV. It is shown that with energy growth the sensitivity to electric field in the dielectrics volume drops. The target atomic number growth reduces the sensitivity approximately 1/lnz. The albedo method resolution in the investigated energy range is constant. The results obtained testify to the usability radiation methods of the diagnosis for control of electric fields of dielectric structural materials in the course of their operation
Directory of Open Access Journals (Sweden)
Svitlana Malyuk
2015-11-01
Full Text Available The analysis of the internal environment of the enterprise is aimed at assessing the strategic potential of the enterprise as a whole and its individual functional subsystems. The efficient activity of enterprise cannot be realized without a systematic definition and using the existing capabilities since, as a rule, the potential of the organization is higher than its actual implementation. It is not possible to put forward long-term goals, to form the most optimal strategy to achieve them without the characteristics of accumulated enterprises potential. From this point, the purpose of the paper is to study and establish the criteria that characterize the inner potential of the company during the implementation of assortment strategies. The method of evaluating of these indicators, as well as the selection of the assortment strategy according to the results has been suggested. Methods. The research of the internal potential of PJSC “Mykolaiv bakery № 1” is based on the expert questionnaire, which made it possible not only to identify a number of criteria for internal enterprises environment, which made it possible not only to identify a number of criteria for internal environment, as well as by experts to determine the parameter and boundary values of coefficients influencing the choice of the assortment strategy. The results of questionnaire showed that the main criteria of the characteristics of the internal potential of the company are: primary phases of the life cycle of the goods (were determined on the basis of the matrix "Market growth – Market Share"; prospects of producing the assortment groups of goods (calculated using the integral coefficient of goods assortment; changes in sales amount (described by trigonometric dependencies; degree of the goods assortment realization (evaluated using the coefficient of realization; assortments balance according to the Pareto rule (based on the Pareto rule, as well as expert survey; the
International Nuclear Information System (INIS)
Chantler, C T; Bourke, J D
2014-01-01
X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property—the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model. (paper)
Non-standard perturbative methods for the effective potential in λφ4 QFT
International Nuclear Information System (INIS)
Okopinska, A.
1986-07-01
The effective potential in scalar QFT is calculated in the non-standard perturbative methods and compared with the conventional loop expansion. In the space time dimensions 0 and 1 the results are compared with the ''exact'' effective potential obtained numerically. In 4 dimensions we show that λφ 4 theory is non-interacting. (author)
Assessment of geothermal energy potential by geophysical methods: Nevşehir Region, Central Anatolia
Kıyak, Alper; Karavul, Can; Gülen, Levent; Pekşen, Ertan; Kılıç, A. Rıza
2015-03-01
In this study, geothermal potential of the Nevşehir region (Central Anatolia) was assessed by using vertical electrical sounding (VES), self-potential (SP), magnetotelluric (MT), gravity and gravity 3D Euler deconvolution structure analysis methods. Extensive volcanic activity occurred in this region from Upper Miocene to Holocene time. Due to the young volcanic activity Nevşehir region can be viewed as a potential geothermal area. We collected data from 54 VES points along 5 profiles, from 28 MT measurement points along 2 profiles (at frequency range between 320 and 0.0001 Hz), and from 4 SP profiles (total 19 km long). The obtained results based on different geophysical methods are consistent with each other. Joint interpretation of all geological and geophysical data suggests that this region has geothermal potential and an exploration well validated this assessment beyond doubt.
Directory of Open Access Journals (Sweden)
Jay Eifler
2014-02-01
Full Text Available Collagen molecules are the primary structural proteins of many biological systems. Much progress has been made in the study of the structure and function of collagen, but fundamental understanding of its electronic structures at the atomic level is still lacking. We present the results of electronic structure and bonding calculations of a specific model of type I collagen using the density functional theory-based method. Information on density of states (DOS, partial DOS, effective charges, bond order values, and intra- and inter-molecular H-bonding are obtained and discussed. We further devised an amino-acid-based potential method (AAPM to circumvent the full self-consistent field (SCF calculation that can be applied to large proteins. The AAPM is validated by comparing the results with the full SCF calculation of the whole type I collagen model with three strands. The calculated effective charges on each atom in the model retained at least 95% accuracy. This technique provides a viable and efficient way to study the electronic structure of large complex biomaterials at the ab initio level.
Time Eigenstates for Potential Functions without Extremal Points
Directory of Open Access Journals (Sweden)
Gabino Torres-Vega
2013-09-01
Full Text Available In a previous paper, we introduced a way to generate a time coordinate system for classical and quantum systems when the potential function has extremal points. In this paper, we deal with the case in which the potential function has no extremal points at all, and we illustrate the method with the harmonic and linear potentials.
Numerical method for the unsteady potential flow about pitching airfoils
International Nuclear Information System (INIS)
Parrouffe, J.-M.; Paraschivoiu, I.
1985-01-01
This paper presents a numerical method for the unsteady potential flow about an aerodynamic profile and in its wake. This study has many applications such as airplane wings and propellers, guide vanes, subcavitant hydrofoils and wind turbine blades. Typical of such nonstationary configurations is the rotor of the Darrieus vertical-axis wind turbine whose blades are exposed to cyclic aerodynamic loads in the operating state
Standard test method for measurement of corrosion potentials of Aluminum alloys
American Society for Testing and Materials. Philadelphia
1997-01-01
1.1 This test method covers a procedure for measurement of the corrosion potential (see Note 1) of an aluminum alloy in an aqueous solution of sodium chloride with enough hydrogen peroxide added to provide an ample supply of cathodic reactant. Note 1—The corrosion potential is sometimes referred to as the open-circuit solution or rest potential. 1.2 The values stated in SI units are to be regarded as standard. No other units of measurement are included in this standard. 1.3 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.
Full cycle rapid scan EPR deconvolution algorithm.
Tseytlin, Mark
2017-08-01
period. Separation of the interfering up- and down-field scan responses remains a challenge for reaching the full potential of this new method. For this reason, only a factor of two increase in the scan rate was achieved, in comparison with the standard half-scan RS EPR algorithm. It is important for practical use that faster scans not necessarily increase the signal bandwidth because acceleration of the Larmor frequency driven by the changing magnetic field changes its sign after passing the inflection points on the scan. The half-scan and full-scan algorithms are compared using a LiNC-BuO spin probe of known line-shape, demonstrating that the new method produces stable solutions when RS signals do not completely decay by the end of each half-scan. Copyright © 2017 Elsevier Inc. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Tsuchiya, T [Dia Consultants Company, Tokyo (Japan)
1996-10-01
Nonlinear full-wave tomography (FWT) is under investigation to improve the estimation accuracy of Vp/Vs distributions. Full-wave tomography is one of the underground structure exploration methods mainly using Tarantola`s nonlinear local optimization method (LOM). Numerical experiment for FWT was carried out assuming relatively weak nonlinear underground structure. In the case of inversion by local optimization method, adequate preconditioning is important. Utilization of geological information is also effective in estimating low-frequency components of a model. As far as data are obtained under proper observation arrangement, even in actual field, precise estimation of Vp/Vs distributions is possible by FWT using explosion in a hole as wave source. In full-wave tomography, selection of observation arrangement is essential for both Vp and Vs. However, the proper arrangement is different between Vp and Vs. Approach to different analyses for Vp and Vs is also necessary by using only proper data for Vp and Vs among obtained data sets. 4 figs.
Landslide potential zonation in Baleghlu watershed (NW Iran) using AHP Fuzzy method
Jananeh, Keristineh; Roostai, Shahram
2017-04-01
Landslides and slope instabilities are among the important natural hazards, which cause human and financial casualties and loss of economic resources every year. These hazards mostly occur in natural slopes or those manipulated by human. Zonation of areas with regard to landslide potential is one of the means to identify areas prone to produce landslide and so, to conduct plannings and management based on the prepared zonation maps in order to reduce the casualties. This contribution investigates on the landslide potential zonation within the Baleghlu watershed. This watershed is located in the southeast of Sabalan volcano (NW Iran) within the longitudes of 47° 48` and 48° 12` E and northern latitudes of 37° 51` and 38° 16` N. Its main river is Baleghlu, which is later connected to the Arax river through the Qarasu and Dareh Roud rivers, and is finally terminated to the Caspian sea. The method of investigation is Fuzzy AHP in the GIS environment. First, the main factors including the slope and its direction, geology, soil, climate, distance from the road and river and land usage were investigated and then, after preparing data layers based on the above-mentioned parameters and giving weights to them in the GIS environment, the landslide potential map was prepared by Fuzzy AHP method. It was revealed that the slope factor with the value of 0.3882 has the highest weight, while the land usage factor with the value of 0.0287 has the lowest weight. According to the final zonation map of the landslide potential, the watershed was divided into 5 classes, ranging from very high potential class to the very low potential. The obtained results showed that the largest part of the watershed (32.21%) has low landslide potential, while about 13.5% of it has very high potential. Areas with very high and high landslide potential (327.39 km2 area) are mainly located in the northwest of the watershed, with some small areas distributed in the south and east, while areas with very
Schröder, Markus; Meyer, Hans-Dieter
2017-08-01
We propose a Monte Carlo method, "Monte Carlo Potfit," for transforming high-dimensional potential energy surfaces evaluated on discrete grid points into a sum-of-products form, more precisely into a Tucker form. To this end we use a variational ansatz in which we replace numerically exact integrals with Monte Carlo integrals. This largely reduces the numerical cost by avoiding the evaluation of the potential on all grid points and allows a treatment of surfaces up to 15-18 degrees of freedom. We furthermore show that the error made with this ansatz can be controlled and vanishes in certain limits. We present calculations on the potential of HFCO to demonstrate the features of the algorithm. To demonstrate the power of the method, we transformed a 15D potential of the protonated water dimer (Zundel cation) in a sum-of-products form and calculated the ground and lowest 26 vibrationally excited states of the Zundel cation with the multi-configuration time-dependent Hartree method.
Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo
2018-01-18
The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.
Directory of Open Access Journals (Sweden)
Tatyana T. Sidelnikova
2016-06-01
Full Text Available Introduction: the paper is concerned with potential and barriers of application of visualisation as a method in learning social sciences and humanities. Using and employing visual aids becomes the most important resource in modern pedagogical theory and learning process due to the improvement of traditional pedagogical tools and new interpretation of well-known methods. Materials and Methods: the methods of observation, analysis of test results, results of examination session, data of questionnaires were used during the elaboration of the paper. Results: a good visual aid in teaching political science is the smiley as a simplified graphical representation expressing the emotions of a speaker or a writer. Observation, survey and results of examinations indicate that the above visual solutions not only improve students’ knowledge of subjects, but also improve the intellectual activity, contribute to the formation of the methodical approach to learning, associative thinking and creativity. Discussion and Conclusion: visualisation is a sign presentation of the content, functions, structures, stages of a process, a phenomenon through schematisation and associative and illustrative arrays. At the same time it is a way of transforming knowledge into real visual product with the author’s personal touch. Initially, students learn to reflect by drawing the essence of rather abstract concepts such as “parity”, “power” “freedom” etc. Assignments of higher levels involve the use of associative arrays, free images. By doing this, students do not just paint, but on their own initiative work with colours, seek to schematise information, sometimes dressing comments in lyrics.
Directory of Open Access Journals (Sweden)
Shuai Wang
Full Text Available Individual genes or regions are still commonly used to estimate the phylogenetic relationships among viral isolates. The genomic regions that can faithfully provide assessments consistent with those predicted with full-length genome sequences would be preferable to serve as good candidates of the phylogenetic markers for molecular epidemiological studies of many viruses. Here we employed a statistical method to evaluate the evolutionary relationships between individual viral genes and full-length genomes without tree construction as a way to determine which gene can match the genome well in phylogenetic analyses. This method was performed by calculation of linear correlations between the genetic distance matrices of aligned individual gene sequences and aligned genome sequences. We applied this method to the phylogenetic analyses of porcine circovirus 2 (PCV2, measles virus (MV, hepatitis E virus (HEV and Japanese encephalitis virus (JEV. Phylogenetic trees were constructed for comparisons and the possible factors affecting the method accuracy were also discussed in the calculations. The results revealed that this method could produce results consistent with those of previous studies about the proper consensus sequences that could be successfully used as phylogenetic markers. And our results also suggested that these evolutionary correlations could provide useful information for identifying genes that could be used effectively to infer the genetic relationships.
International Nuclear Information System (INIS)
Toyama, F.M.; Nogami, Y.; Zhao, Z.
1993-01-01
For the Dirac equation in one space dimension with a potential of the Lorentz scalar type, we present a complete solution for the problem of constructing a transparent potential. This is a relativistic extension of the Kay-Moses method which was developed for the nonrelativistic Schroedinger equation. There is an infinite family of transparent potentials. The potentials are all related to solutions of a class of coupled, nonlinear Dirac equations. In addition, it is argued that an admixture of a Lorentz vector component in the potential impairs perfect transparency
International Nuclear Information System (INIS)
Thompson, A.P.; Swiler, L.P.; Trott, C.R.; Foiles, S.M.; Tucker, G.J.
2015-01-01
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum
Energy Technology Data Exchange (ETDEWEB)
Thompson, Aidan P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Multiscale Science Dept.; Swiler, Laura P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States). Optimization and Uncertainty Quantification Dept.; Trott, Christian R. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Scalable Algorithms Dept.; Foiles, Stephen M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Computational Materials and Data Science Dept.; Tucker, Garritt J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Computational Materials and Data Science Dept.; Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
2015-03-15
Here, we present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.
Energy Technology Data Exchange (ETDEWEB)
Thompson, A.P., E-mail: athomps@sandia.gov [Multiscale Science Department, Sandia National Laboratories, PO Box 5800, MS 1322, Albuquerque, NM 87185 (United States); Swiler, L.P., E-mail: lpswile@sandia.gov [Optimization and Uncertainty Quantification Department, Sandia National Laboratories, PO Box 5800, MS 1318, Albuquerque, NM 87185 (United States); Trott, C.R., E-mail: crtrott@sandia.gov [Scalable Algorithms Department, Sandia National Laboratories, PO Box 5800, MS 1322, Albuquerque, NM 87185 (United States); Foiles, S.M., E-mail: foiles@sandia.gov [Computational Materials and Data Science Department, Sandia National Laboratories, PO Box 5800, MS 1411, Albuquerque, NM 87185 (United States); Tucker, G.J., E-mail: gtucker@coe.drexel.edu [Computational Materials and Data Science Department, Sandia National Laboratories, PO Box 5800, MS 1411, Albuquerque, NM 87185 (United States); Department of Materials Science and Engineering, Drexel University, Philadelphia, PA 19104 (United States)
2015-03-15
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.
Evaluation of protection factors provided by full-face masks using man-test method at workplace
International Nuclear Information System (INIS)
Izumi, Yukio; Kinouchi, Nobuyuki; Ikezawa, Yoshio.
1994-01-01
From a practical angle of view to estimate the protection factors (PFs) provided by full-face masks, a number of protection factors were measured with a man-test apparatus just before the wearers started to do radiation work in radiation controlled area. PFs of the total number of 2,279 cases were measured under five simulated working conditions. The measured PFs were widely distributed from 2.3 to 6,700. About 95% of workers obtained PFs more than 50, and about 64% showed much higher PFs more than 1,000 due to good fitting. In the case of some persons, the measured PFs irregularly varied and changed to a large degree. This method is a reliable technique that has been confirmed to protect unexpected internal exposure. From the results obtained, the method should be necessary to provide a better mask and higher PF for each worker. (author)
Full-duplex optical communication system
Shay, Thomas M. (Inventor); Hazzard, David A. (Inventor); Horan, Stephen (Inventor); Payne, Jason A. (Inventor)
2004-01-01
A method of full-duplex electromagnetic communication wherein a pair of data modulation formats are selected for the forward and return data links respectively such that the forward data electro-magnetic beam serves as a carrier for the return data. A method of encoding optical information is used wherein right-hand and left-hand circular polarizations are assigned to optical information to represent binary states. An application for an earth to low earth orbit optical communications system is presented which implements the full-duplex communication and circular polarization keying modulation format.
Methods for increasing the biogas potential from the recalcitrant organic matter contained in manure
DEFF Research Database (Denmark)
Ahring, Birgitte Kiær; Angelidaki, Irini
1998-01-01
The biogas potential of manure could be significantly increased by treatment of the recalcitrant organic matter (biofibers) contained in the manure. Several treatment methods were tested. Mechanical maceration resulted in an average increase of the biogas potential of approx. 17% as shown...
Beyond transparency: unlocking the full potential of green bonds
International Nuclear Information System (INIS)
Shishlov, Igor; Morel, Romain; Cochran, Ian
2016-06-01
This report presents the latest study on the green bond market written by I4CE - Institute for Climate Economics with support by Credit Agricole CIB, EDF and Mirova. 'Green' or 'climate' bonds are a new asset class that has received increasing attention over the past few years as a financial instrument that may help overcome the low-carbon investment challenge. This report explores the current and potential contribution of green bonds to the low-carbon transition and different ways to enhance it. The analysis begins by taking stock of the current status of the green bond market, identifying key roles that the market plays for different stakeholders and pin-pointing two key challenges to be addressed. The first challenge - namely the question of environmental integrity of green bonds - explores the stakes related to definitions and procedures and identifies possible approaches to deal with it. The second challenge focuses on how, beyond increasing transparency, both market-driven and public support measures may help increase the tangible financial contribution of green bonds to the low-carbon transition. The report then concludes with a number of possible steps for policy-makers and financial stakeholders to overcome the current limitations of green bonds
Full Seismic Waveform Tomography of the Japan region using Adjoint Methods
Steptoe, Hamish; Fichtner, Andreas; Rickers, Florian; Trampert, Jeannot
2013-04-01
We present a full-waveform tomographic model of the Japan region based on spectral-element wave propagation, adjoint techniques and seismic data from dense station networks. This model is intended to further our understanding of both the complex regional tectonics and the finite rupture processes of large earthquakes. The shallow Earth structure of the Japan region has been the subject of considerable tomographic investigation. The islands of Japan exist in an area of significant plate complexity: subduction related to the Pacific and Philippine Sea plates is responsible for the majority of seismicity and volcanism of Japan, whilst smaller micro-plates in the region, including the Okhotsk, and Okinawa and Amur, part of the larger North America and Eurasia plates respectively, contribute significant local intricacy. In response to the need to monitor and understand the motion of these plates and their associated faults, numerous seismograph networks have been established, including the 768 station high-sensitivity Hi-net network, 84 station broadband F-net and the strong-motion seismograph networks K-net and KiK-net in Japan. We also include the 55 station BATS network of Taiwan. We use this exceptional coverage to construct a high-resolution model of the Japan region from the full-waveform inversion of over 15,000 individual component seismograms from 53 events that occurred between 1997 and 2012. We model these data using spectral-element simulations of seismic wave propagation at a regional scale over an area from 120°-150°E and 20°-50°N to a depth of around 500 km. We quantify differences between observed and synthetic waveforms using time-frequency misfits allowing us to separate both phase and amplitude measurements whilst exploiting the complete waveform at periods of 15-60 seconds. Fréchet kernels for these misfits are calculated via the adjoint method and subsequently used in an iterative non-linear conjugate-gradient optimization. Finally, we employ
In situ performance and potential applications of a thermal bed-load measurement method
CSIR Research Space (South Africa)
Ilgner, HJ
2010-09-01
Full Text Available Methods to detect the flow condition at the pipeline invert are reviewed. New results of a small heated plate inserted into a non-metallic pipe are presented. This thermal method is based on mini-heaters and can detect erratic flow behaviour near...
International Nuclear Information System (INIS)
Abronin, I.A.; Gorb, L.G.; Litvinov, V.P.
1985-01-01
Calculations of the energetics of the 1,2-proton shift in protonated five-membered aromatic heterocycles - pyrrole, furan, and thiophene - have been carried out by the SCF MO LCAO method in the MINDO/3 approximation and nonempirically on the OST-3GF (OST-3GF) basis. The general features of this process, and also the influence of solvation and of taking into account the vacant d-AOs of the sulfur atom in the protonated form of thiophene on the results of the calculation are considered. The results obtained have been used for a discussion of the activity and selectivity of the heterocycles considered in aromatic electrophilic substitution reactions
Ab-initio calculations of superconducting properties of YBa2Cu3O7
International Nuclear Information System (INIS)
Zhao, G.L.; Bagayoko, D.
1999-01-01
The authors present ab-initio calculations for the electronic structure and superconducting properties of YBa 2 Cu 3 O 7 (YBCO). The electronic structure was calculated using a self-consistent ab-initio LCAO method. They solved the anisotropic Eliashberg gap equation numerically. The strong coupling of the high energy optical phonons around 60--73 meV, with the electrons at the Fermi surface, leads to a high Tc in YBCO. The calculated Tc is about 89 K for μ* = 0.1. The good agreement of the calculated results with experimental measurements and the ab-initio nature of the calculations support the scenario of an anisotropic s-wave superconductor for YBCO
International Nuclear Information System (INIS)
Purans, Juris; Piskunov, Sergei; Bocharov, Dmitry; Kalinko, Aleksandr; Kuzmin, Alexei; Ali, Shehab E.; Rocca, Francesco
2016-01-01
We propose an approach beyond the quasiharmonic approximation for interpretation of EXAFS and XRD data and for ab initio calculations of electronic and vibration properties of materials with negative thermal expansion. Ab initio electronic structure and lattice dynamics calculations for cubic and distorted ScF 3 were performed using the linear combination of atomic orbitals (LCAO) method. The band gap obtained in calculations for ScF 3 is equal to 10.54 eV and agree well with the expected value. The calculated infrared spectra of F displaced (FD) cubic ScF 3 allow us to predict that its mean Sc-F-Sc angle within NTE deviates from 180 degree. (paper)
Dithiolato complexes of molybdenum and tungsten
International Nuclear Information System (INIS)
Nieuwpoort, A.
1975-01-01
The synthesis of eight-coordinated and six-coordinated tungsten and molybdenum complexes with dithioligands is described. Molecular and crystal structures are determined and bond angles, bond lengths and structural parameters tabulated. Infrared spectra of dithiocarbamato complexes are discussed more extensively. Redox reactions are studied by voltammetry and electron transfer properties derived. Properties of the d electrons of the metal ion are interpreted in the ligand field model with data from electronic and e.s.r. spectra and magnetic susceptibilities. The result of molecular orbital calculations with the extended Hueckel-LCAO method are presented for eight-coordinated d 1 and d 2 systems, the six-coordinated complexes, and the free ligands
Efficient solution of 3D Ginzburg-Landau problem for mesoscopic superconductors
International Nuclear Information System (INIS)
Pereira, Paulo J; Moshchalkov, Victor V; Chibotaru, Liviu F
2014-01-01
The recently proposed approach for the solution of Ginzburg-Landau (GL) problem for 2D samples of arbitrary shape is, in this article, extended over 3D samples having the shape of (i) a prism with arbitrary base and (ii) a solid of revolution with arbitrary profile. Starting from the set of Laplace operator eigenfunctions of a 2D object, we construct an approximation to or the exact eigenfunctions of the Laplace operator of a 3D structure by applying an extrusion or revolution to these solutions. This set of functions is used as the basis to construct the solutions of the linearized GL equation. These solutions are then used as basis for the non-linear GL equation much like the famous LCAO method. To solve the non-linear equation, we used the Newton-Raphson method starting from the solution of the linear equation, i.e., the nucleation distribution of superconducting condensate. The vector potential approximations typically used in 2D cases, i.e., considering it as corresponding to applied constant field, are in the 3D case harder to justify. For that reason, we use a locally corrected Nystrom method to solve the second Ginzburg-Landau equation. The complete solution of GL problem is then achieved by solving self-consistently both equations
Pseudo-potential method for taking into account the Pauli principle in cluster systems
International Nuclear Information System (INIS)
Krasnopol'skii, V.M.; Kukulin, V.I.
1975-01-01
In order to take account of the Pauli principle in cluster systems (such as 3α, α + α + n) a convenient method of renormalization of the cluster-cluster deep attractive potentials with forbidden states is suggested. The renormalization consists of adding projectors upon the occupied states with an infinite coupling constant to the initial deep potential which means that we pass to pseudo-potentials. The pseudo-potential approach in projecting upon the noneigenstates is shown to be equivalent to the orthogonality condition model of Saito et al. The orthogonality of the many-particle wave function to the forbidden states of each two-cluster sub-system is clearly demonstrated
Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G
2013-01-07
We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.
Jougnot, D.; Roubinet, D.; Linde, N.; Irving, J.
2016-12-01
Quantifying fluid flow in fractured media is a critical challenge in a wide variety of research fields and applications. To this end, geophysics offers a variety of tools that can provide important information on subsurface physical properties in a noninvasive manner. Most geophysical techniques infer fluid flow by data or model differencing in time or space (i.e., they are not directly sensitive to flow occurring at the time of the measurements). An exception is the self-potential (SP) method. When water flows in the subsurface, an excess of charge in the pore water that counterbalances electric charges at the mineral-pore water interface gives rise to a streaming current and an associated streaming potential. The latter can be measured with the SP technique, meaning that the method is directly sensitive to fluid flow. Whereas numerous field experiments suggest that the SP method may allow for the detection of hydraulically active fractures, suitable tools for numerically modeling streaming potentials in fractured media do not exist. Here, we present a highly efficient two-dimensional discrete-dual-porosity approach for solving the fluid-flow and associated self-potential problems in fractured domains. Our approach is specifically designed for complex fracture networks that cannot be investigated using standard numerical methods due to computational limitations. We then simulate SP signals associated with pumping conditions for a number of examples to show that (i) accounting for matrix fluid flow is essential for accurate SP modeling and (ii) the sensitivity of SP to hydraulically active fractures is intimately linked with fracture-matrix fluid interactions. This implies that fractures associated with strong SP amplitudes are likely to be hydraulically conductive, attracting fluid flow from the surrounding matrix.
Biclique cryptanalysis of the full AES
DEFF Research Database (Denmark)
Bogdanov, Andrey; Khovratovich, Dmitry; Rechberger, Christian
2011-01-01
Since Rijndael was chosen as the Advanced Encryption Standard (AES), improving upon 7-round attacks on the 128-bit key variant (out of 10 rounds) or upon 8-round attacks on the 192/256-bit key variants (out of 12/14 rounds) has been one of the most difficult challenges in the cryptanalysis of block...... ciphers for more than a decade. In this paper, we present the novel technique of block cipher cryptanalysis with bicliques, which leads to the following results: The first key recovery method for the full AES-128 with computational complexity 2126.1. The first key recovery method for the full AES-192...... with computational complexity 2189.7. The first key recovery method for the full AES-256 with computational complexity 2254.4. Key recovery methods with lower complexity for the reduced-round versions of AES not considered before, including cryptanalysis of 8-round AES-128 with complexity 2124.9. Preimage search...
International Nuclear Information System (INIS)
Liu, Y B; Su, Y M; Ju, L; Huang, S L
2012-01-01
A new numerical method was developed for predicting the steady hydrodynamic performance of propeller-rudder-bulb system. In the calculation, the rudder and bulb was taken into account as a whole, the potential based surface panel method was applied both to propeller and rudder-bulb system. The interaction between propeller and rudder-bulb was taken into account by velocity potential iteration in which the influence of propeller rotation was considered by the average influence coefficient. In the influence coefficient computation, the singular value should be found and deleted. Numerical results showed that the method presented is effective for predicting the steady hydrodynamic performance of propeller-rudder system and propeller-rudder-bulb system. Comparing with the induced velocity iterative method, the method presented can save programming and calculation time. Changing dimensions, the principal parameter—bulb size that affect energy-saving effect was studied, the results show that the bulb on rudder have a optimal size at the design advance coefficient.
International Nuclear Information System (INIS)
Evans, Kenneth J.; Rebak, Raul B.
2007-01-01
In general, the susceptibility of Alloy 22 to suffer crevice corrosion is measured using the Cyclic Potentiodynamic Polarization (CPP) technique. This is a fast technique that gives rather accurate and reproducible values of re-passivation potential (ER1) in most cases. In the fringes of susceptibility, when the environment is not highly aggressive, the values of re-passivation potential using the CPP technique may not be highly reproducible, especially because the technique is fast. To circumvent this, the re-passivation potential of Alloy 22 was measured using a slower method that combines Potentiodynamic-Galvano-static-Potentiostatic steps (called here the Tsujikawa-Hisamatsu Electrochemical or THE method). The THE method applies the charge to the specimen in a more controlled way, which may give more reproducible re-passivation potential values, especially when the environment is not aggressive. The values of re-passivation potential of Alloy 22 in sodium chloride plus potassium nitrate solutions were measured using the THE and CPP methods. Results show that both methods yield similar values of re-passivation potential, especially under aggressive conditions. (authors)
Directory of Open Access Journals (Sweden)
Amir Mehdizadeh
2005-04-01
Full Text Available A simple, sensitive and specific HPLC method and also a simple and fast extraction procedure were developed for quantitative analysis of fentanyl transdermal patches. Chloroform, methanol and ethanol were used as extracting solvents with recovery percent of 92.1, 94.3 and 99.4% respectively. Fentanyl was extracted with ethanol and the eluted fentanyl through the C18 column was monitored by UV detection at 230 nm. The linearity was at the range of 0.5-10 µg/mL with correlation coefficient (r2 of 0.9992. Both intra and inter-day accuracy and precision were within acceptable limits. The detection limit (DL and quantitation limit (QL were 0.15 and 0.5 µg/mL, respectively. Other validation characteristics such as selectivity, robustness and ruggedness were evaluated. Following method validation, a system suitability test (SST including capacity factor (k´, plate number (N, tailing factor (T, and RSD was defined for routine test.
Directory of Open Access Journals (Sweden)
A. A. Khokhlov
2015-01-01
Full Text Available One of the main stages of the creation of seaplanes and amphibious aircraft are flight certification tests, including tests to determine their landing and sailing characteristics on the water. In accordance with aviation regulations (part 21 certification work is carried out according to the methods of determination of compliance (MOC, which are the main organizational and methodological document for testing. The paper discusses the main provisions of the standard methods for the determination of the runway and sea keeping characteristics of seaplanes and amphibians on water areas with full-scale tests.
Skin cancer full-grown from scar
International Nuclear Information System (INIS)
Zikiryakhodjaev, D.Z.; Sanginov, D.R.
2001-01-01
In this chapter authors investigate the peculiarities of skin cancer full-grown from scar, the theory of it's descent, quote some statistical data on skin cancer full-grown from scar and variety clinical forms of skin cancer full-grown from scar was shown, quote some methods of treatment
Shi, Chen-di; Xu, Ming-xiang; Qiu, Yu-jie
2016-03-15
By analyzing the sampled data and the SOC data of the second national soil survey by the mid 80s and the national cultivated land quality evaluation in 2006 in Zhuanglang County, the article studied the cropland topsoil organic carbon sequestration potential estimation using several different methods. The results showed that: (1) There was no significant difference among different estimation methods about cropland carbon sequestration potential in the same region. Taking cropland carbon sequestration potential in Zhuanglang County for example, the theoretical values estimated by maximum value method and classification grading method were 1. 13 Mt and 1.09 Mt, respectively. (2) The real values estimated by classification grading method, saturation method, weighting method were 0.37 Mt, 0.32 Mt, 0.28 Mt, respectively, which were about 1/3 of the theoretical value. (3) The SOC density increments to reach the real level of carbon sequestration potential estimated by classification grading method, saturation method and weighting method were 6.76 t · hm⁻², 5.21 t · hm⁻², 4.56 t · hm⁻² respectively. According to the topsoil carbon sequestration rate of cropland in Zhuanglang county in the recent 30 a, it would need about 24-34 a to achieve the real level. (4) At the county scale, the weighted method was superior to the saturation value method, and the saturation value method was better than the classification grading method in the actual carbon sequestration potential estimation. The classification grading method was better than the maximum value method in the ideal carbon sequestration potential estimation.
DEFF Research Database (Denmark)
Carstensen, Jakob; Madsen, Henrik; Poulsen, Niels Kjølstad
1994-01-01
of the processes, i.e. including prior knowledge, with the significant effects found in data by using statistical identification methods. Rates of the biochemical and hydraulic processes are identified by statistical methods and the related constants for the biochemical processes are estimated assuming Monod...... kinetics. The models only include those hydraulic and kinetic parameters, which have shown to be significant in a statistical sense, and hence they can be quantified. The application potential of these models is on-line control, because the present state of the plant is given by the variables of the models......The introduction of on-line sensors of nutrient salt concentrations on wastewater treatment plants opens a wide new area of modelling wastewater processes. Time series models of these processes are very useful for gaining insight in real time operation of wastewater treatment systems which deal...
Dysfunctional methods and the effective potential
International Nuclear Information System (INIS)
Dannenberg, A.; California Univ., Berkeley
1988-01-01
The effective potential is a useful and much-studied object. It is known to be both real and convex, but a perturbative calculation often gives a complex and nonconvex result. In this letter we address the apparent conflict between perturbation theory and the convexity of the effective potential. (orig.)
International Nuclear Information System (INIS)
Sakai, Masanori; Onaka, Noriyuki; Takahashi, Tatsuya; Yamanaka, Hiroshi.
1995-01-01
In a calculation controlling device for a plant monitoring system, concentrations of materials concerning reaction materials in a certain state of a reaction process, and an actually measured value for the potential of a material in this state are substituted into a reaction rate equation obtained in accordance with a reaction process model. With such procedures, a relation between the reaction rate (current value) and the potential of the material can be obtained. A potential at which the reaction rates of an anode reaction and a cathode reaction contained in a corrosion reaction are made equal is determined by a numerical value calculation, based on an electrochemical hybrid potential logic by using the reaction rate equation, the reaction rate information relative to the corrosion reaction of the material and the concentration of the material concerning the corrosion reaction is obtained by a numerical value calculation. Then, simulation for the corrosion potential is enabled based on the handling corresponding to the actual reaction. Further, even for a portion which can not be measured actually, the corrosion potential can be recognized by simulation. (N.H.)
Directory of Open Access Journals (Sweden)
Sungho Woo
2011-01-01
Full Text Available We developed a single-panel LCD microdisplay system using a field-sequential color (FSC driving method and an organic light-emitting diode (OLED as a backlight unit (BLU. The 0.76′′ OLED BLU with red, green, and blue (RGB colors was fabricated by a conventional UV photolithography patterning process and by vacuum deposition of small molecule organic layers. The field-sequential driving frequency was set to 255 Hz to allow each of the RGB colors to be generated without color mixing at the given display frame rate. A prototype FSC LCD microdisplay system consisting of a 0.7′′ LCD microdisplay panel and the 0.76′′ OLED BLU successfully exhibited color display and moving picture images using the FSC driving method.
Potentiality if Rb-Sr method for dating the argillous sedimentary rocks
International Nuclear Information System (INIS)
Thomaz Filho, A.
1976-01-01
The potentiality of application Rb-Sr method in argillous sediments, using samples from paleozoic and mesozoic formation in brazilian sedimentaries basin was tested. Physical, chemistry and isotopic analysis of thirty eight samples were made in the laboratories of geochronology Research Center from the University of Sao Paulo. Four isochronic diagrams for the argillous sedimentary rocks were also proposed. (author)
Double folding model of nucleus-nucleus potential: formulae, iteration method and computer code
International Nuclear Information System (INIS)
Luk'yanov, K.V.
2008-01-01
Method of construction of the nucleus-nucleus double folding potential is described. Iteration procedure for the corresponding integral equation is presented. Computer code and numerical results are presented
Ankley, Gerald T.; Mihaich, Ellen; Stahl, Ralph G.; Tillitt, Donald E.; Colborn, Theo; McMaster, Suzzanne; Miller, Ron; Bantle, John; Campbell, Pamela; Denslow, Nancy; Dickerson, Richard L.; Folmar, Leroy C.; Fry, Michael; Giesy, John P.; Gray, L. Earl; Guiney, Patrick; Hutchinson, Thomas; Kennedy, Sean W.; Kramer, Vincent; LeBlanc, Gerald A.; Mayes, Monte; Nimrod, Alison; Patino, Reynaldo; Peterson, Richard; Purdy, Richard; Ringer, Robert; Thomas, Peter C.; Touart, Les; Van Der Kraak, Glen; Zacharewski, Tim
1998-01-01
The U.S. Congress has passed legislation requiring the U.S. Environmental Protection Agency (U.S. EPA) to develop, validate, and implement screening tests for identifying potential endocrine-disrupting chemicals within 3 years. To aid in the identification of methods suitable for this purpose, the U.S. EPA, the Chemical Manufacturers Association, and the World Wildlife Fund sponsored several workshops, including the present one, which dealt with wildlife species. This workshop was convened with 30 international scientists representing multiple disciplines in March 1997 in Kansas City, Missouri, USA. Participants at the meeting identified methods in terms of their ability to indicate (anti-) estrogenic/androgenic effects, particularly in the context of developmental and reproductive processes. Data derived from structure-activity relationship models and in vitro test systems, although useful in certain contexts, cannot at present replace in vivo tests as the sole basis for screening. A consensus was reached that existing mammalian test methods (e.g., with rats or mice) generally are suitable as screens for assessing potential (anti-) estrogenic/ androgenic effects in mammalian wildlife. However, due to factors such as among-class variation in receptor structure and endocrine function, it is uncertain if these mammalian assays would be of broad utility as screens for other classes of vertebrate wildlife. Existing full and partial life-cycle tests with some avian and fish species could successfully identify chemicals causing endocrine disruption; however, these long-term tests are not suitable for routine screening. However, a number of short-term tests with species from these two classes exist that could serve as effective screening tools for chemicals inducing (anti-) estrogenic/androgenic effects. Existing methods suitable for identifying chemicals with these mechanisms of action in reptiles and amphibians are limited, but in the future, tests with species from
Directory of Open Access Journals (Sweden)
Predrag Pejovic
2013-12-01
Full Text Available Application of a single phase rectifier as an example in teaching circuit modeling, normalization, operating modes of nonlinear circuits, and circuit analysis methods is proposed.The rectifier supplied from a voltage source by an inductive impedance is analyzed in the discontinuous as well as in the continuous conduction mode. Completely analytical solution for the continuous conduction mode is derived. Appropriate numerical methods are proposed to obtain the circuit waveforms in both of the operating modes, and to compute the performance parameters. Source code of the program that performs such computation is provided.
International Nuclear Information System (INIS)
Pramono, Subur; Suparmi, A.; Cari, Cari
2016-01-01
We study the exact solution of Dirac equation in the hyperspherical coordinate under influence of separable q-deformed quantum potentials. The q-deformed hyperbolic Rosen-Morse potential is perturbed by q-deformed noncentral trigonometric Scarf potentials, where all of them can be solved by using Asymptotic Iteration Method (AIM). This work is limited to spin symmetry case. The relativistic energy equation and orbital quantum number equation l_D_-_1 have been obtained using Asymptotic Iteration Method. The upper radial wave function equations and angular wave function equations are also obtained by using this method. The relativistic energy levels are numerically calculated using Matlab, and the increase of radial quantum number n causes the increase of bound state relativistic energy level in both dimensions D=5 and D=3. The bound state relativistic energy level decreases with increasing of both deformation parameter q and orbital quantum number n_l.
On the use of a penalized least squares method to process kinematic full-field measurements
International Nuclear Information System (INIS)
Moulart, Raphaël; Rotinat, René
2014-01-01
This work is aimed at exploring the performances of an alternative procedure to smooth and differentiate full-field displacement measurements. After recalling the strategies currently used by the experimental mechanics community, a short overview of the available smoothing algorithms is drawn up and the requirements that such an algorithm has to fulfil to be applicable to process kinematic measurements are listed. A comparative study of the chosen algorithm is performed including the 2D penalized least squares method and two other commonly implemented strategies. The results obtained by penalized least squares are comparable in terms of quality to those produced by the two other algorithms, while the penalized least squares method appears to be the fastest and the most flexible. Unlike both the other considered methods, it is possible with penalized least squares to automatically choose the parameter governing the amount of smoothing to apply. Unfortunately, it appears that this automation is not suitable for the proposed application since it does not lead to optimal strain maps. Finally, it is possible with this technique to perform the derivation to obtain strain maps before smoothing them (while the smoothing is normally applied to displacement maps before the differentiation), which can lead in some cases to a more effective reconstruction of the strain fields. (paper)
International Nuclear Information System (INIS)
Li, Jun; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H.; Xie, Daiqian; Guo, Hua
2015-01-01
We report a permutationally invariant global potential energy surface (PES) for the H + CH 4 system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J tot = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)
An improved potential drop method for measuring and monitoring defects in metallic structures
International Nuclear Information System (INIS)
Oppermann, W.; Keller, H.P.
1993-01-01
In the developed form described the direct current potential drop method is a reliable and relatively accurate procedure for the measuring and surveillance of surface cracks in metallic materials. There are also significant possibilities in practice of surveying cracks on the inaccessible side of the structure. The basis for the improvement in accuracy, in particular for short cracks, is firstly an improved measuring technique and secondly calibration curves determined using an electrolytic tank. Practical experience gained in conventional plants is to date positive. The opportunity exists of benefitting from the advantages that would be brought about by an increased use of the potential drop method in plant surveillance. In nuclear plants specifically this would achieve a reduction in the testing personnel's exposure to radiation. (orig.)
Electric potential calculation in molecular simulation of electric double layer capacitors
International Nuclear Information System (INIS)
Wang, Zhenxing; Laird, Brian B; Olmsted, David L; Asta, Mark
2016-01-01
For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO 4 -acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys . 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions. (paper)
Full traveltime inversion in source domain
Liu, Lu
2017-06-01
This paper presents a new method of source-domain full traveltime inversion (FTI). The objective of this study is automatically building near-surface velocity using the early arrivals of seismic data. This method can generate the inverted velocity that can kinetically best match the reconstructed plane-wave source of early arrivals with true source in source domain. It does not require picking first arrivals for tomography, which is one of the most challenging aspects of ray-based tomographic inversion. Besides, this method does not need estimate the source wavelet, which is a necessity for receiver-domain wave-equation velocity inversion. Furthermore, we applied our method on one synthetic dataset; the results show our method could generate a reasonable background velocity even when shingling first arrivals exist and could provide a good initial velocity for the conventional full waveform inversion (FWI).
Analyzing the Potential of Full Duplex in 5G Ultra-Dense Small Cell Networks
DEFF Research Database (Denmark)
Gatnau, Marta; Berardinelli, Gilberto; Mahmood, Nurul Huda
2016-01-01
Full duplex technology has become an attractive solution for future 5th Generation (5G) systems for accommodating the exponentially growing mobile traffic demand. Full duplex allows a node to transmit and receive simultaneously in the same frequency band, thus, theoretically, doubling the system...... throughput over conventional half duplex systems. A key limitation in building a feasible full duplex node is the self-interference, i.e., the interference generated by the transmitted signal to the desired signal received on the same node. This constraint has been overcome given the recent advances...... in the self-interference cancellation technology. However, there are other limitations in achieving the theoretical full duplex gain: residual self-interference, traffic constraints and inter-cell and intra-cell interference. The contribution of this article is twofold. Firstly, achievable levels of self...
Directory of Open Access Journals (Sweden)
W. Castaings
2009-04-01
Full Text Available Variational methods are widely used for the analysis and control of computationally intensive spatially distributed systems. In particular, the adjoint state method enables a very efficient calculation of the derivatives of an objective function (response function to be analysed or cost function to be optimised with respect to model inputs.
In this contribution, it is shown that the potential of variational methods for distributed catchment scale hydrology should be considered. A distributed flash flood model, coupling kinematic wave overland flow and Green Ampt infiltration, is applied to a small catchment of the Thoré basin and used as a relatively simple (synthetic observations but didactic application case.
It is shown that forward and adjoint sensitivity analysis provide a local but extensive insight on the relation between the assigned model parameters and the simulated hydrological response. Spatially distributed parameter sensitivities can be obtained for a very modest calculation effort (~6 times the computing time of a single model run and the singular value decomposition (SVD of the Jacobian matrix provides an interesting perspective for the analysis of the rainfall-runoff relation.
For the estimation of model parameters, adjoint-based derivatives were found exceedingly efficient in driving a bound-constrained quasi-Newton algorithm. The reference parameter set is retrieved independently from the optimization initial condition when the very common dimension reduction strategy (i.e. scalar multipliers is adopted.
Furthermore, the sensitivity analysis results suggest that most of the variability in this high-dimensional parameter space can be captured with a few orthogonal directions. A parametrization based on the SVD leading singular vectors was found very promising but should be combined with another regularization strategy in order to prevent overfitting.
Tubman, Norm; Whaley, Birgitta
The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.
Labor potential: enhancing its development
Directory of Open Access Journals (Sweden)
O.P. Melnichuk
2016-06-01
Full Text Available This publication presents the views of the author about the need to expand research of labor potential, estimation of quantitative indicators and qualitative characteristics at the individual, regional levels and the state as a whole to develop the mechanisms of its development. The existing methods of labour potential assessment are mainly based on the probable approach taking into account external and internal factors. In the case of assessment of labour potential of a single enterprise for the most suitable for this production method the mechanisms of its development can be worked out. However, for the state under a certain depreciation of the resource, property, financial and other potentials, aggressive manifestations of the crisis phenomena, processes etc. to resolve urgent is the problem of enhancing the development of qualitative characteristics of labor potential at all its levels. In this context it is important to exploit the potential of domestic education and science which now continue to be reformed for the sake of achieving European standards, using the advanced experience of other countries. Every means of legal, financial, managerial, and organizational impact should be used for this.
Directory of Open Access Journals (Sweden)
Michael J. Watts
2011-09-01
Full Text Available Existing cluster-based methods for investigating insect species assemblages or profiles of a region to indicate the risk of new insect pest invasion have a major limitation in that they assign the same species risk factors to each region in a cluster. Clearly regions assigned to the same cluster have different degrees of similarity with respect to their species profile or assemblage. This study addresses this concern by applying weighting factors to the cluster elements used to calculate regional risk factors, thereby producing region-specific risk factors. Using a database of the global distribution of crop insect pest species, we found that we were able to produce highly differentiated region-specific risk factors for insect pests. We did this by weighting cluster elements by their Euclidean distance from the target region. Using this approach meant that risk weightings were derived that were more realistic, as they were specific to the pest profile or species assemblage of each region. This weighting method provides an improved tool for estimating the potential invasion risk posed by exotic species given that they have an opportunity to establish in a target region.
Energy Technology Data Exchange (ETDEWEB)
Jiang, Bin; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)
2013-12-14
Dynamics of the title reaction is investigated on an ab initio based potential energy surface using a full-dimensional quantum wave packet method within the centrifugal sudden approximation. It is shown that the reaction between H and HCN leads to both the hydrogen exchange and hydrogen abstraction channels. The exchange channel has a lower threshold and larger cross section than the abstraction channel. It also has more oscillations due apparently to quantum resonances. Both channels are affected by long-lived resonances supported by potential wells. Comparison with experimental cross sections indicates underestimation of the abstraction barrier height.
Active Full-Shell Grazing-Incidence Optics
Davis, Jacqueline M.; Elsner, Ronald F.; Ramsey, Brian D.; O'Dell, Stephen L.; Kolodziejczak, Jeffery; Weisskopf, Martin C.; Gubarev, Mikhail V.
2016-01-01
MSFC has a long history of developing full-shell grazing-incidence x-ray optics for both narrow (pointed) and wide field (surveying) applications. The concept presented in this paper shows the potential to use active optics to switch between narrow and wide-field geometries, while maintaining large effective area and high angular resolution. In addition, active optics has the potential to reduce errors due to mounting and manufacturing lightweight optics. The design presented corrects low spatial frequency error and has significantly fewer actuators than other concepts presented thus far in the field of active x-ray optics. Using a finite element model, influence functions are calculated using active components on a full-shell grazing-incidence optic. Next, the ability of the active optic to effect a change of optical prescription and to correct for errors due to manufacturing and mounting is modeled.
Diabatic interaction potential for nucleus-nucleus collisions
International Nuclear Information System (INIS)
Noerenberg, W.; Lukasiak, A.
1984-01-01
Within a refined method for the construction of diabatic states allowing for the treatment of the full spin-orbit coupling, characteristic features of the diabatic potential for nucleus-nucleus collisions are investigated. Approximately 90% of the strong repulsion results from diabatic particle-hole excitations, while only 10% is due to compression. The diabatic interaction potential describes a physical situation intermediate between adiabatic and sudden approximations. (orig.)
International Nuclear Information System (INIS)
Curado, E.M.F.; Hassouni, Y.; Rego-Monteiro, M.A.; Rodrigues, Ligia M.C.S.
2008-01-01
We discuss the role of generalized Heisenberg algebras (GHA) in obtaining an algebraic method to describe physical systems. The method consists in finding the GHA associated to a physical system and the relations between its generators and the physical observables. We choose as an example the infinite square-well potential for which we discuss the representations of the corresponding GHA. We suggest a way of constructing a physical realization of the generators of some GHA and apply it to the square-well potential. An expression for the position operator x in terms of the generators of the algebra is given and we compute its matrix elements
Directory of Open Access Journals (Sweden)
Gülay Kansu
2011-09-01
Conclusions: The in vitro findings from this study indicate that surface-treatment procedures applied to the IPS Empress and the IPS Empress 2 full-ceramic systems are important when cement types are considered. In contrast, cement types and surface-treatment methods had no effect on changing the bond strength of the In-Ceram ceramic system.
Pala, M. G.; Esseni, D.
2018-03-01
This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.
Optimization of LDL targeted nanostructured lipid carriers of 5-FU by a full factorial design
Directory of Open Access Journals (Sweden)
Sare Andalib
2012-01-01
Full Text Available Background: Nanostructured lipid carriers (NLC are a mixture of solid and liquid lipids or oils as colloidal carrier systems that lead to an imperfect matrix structure with high ability for loading water soluble drugs. The aim of this study was to find the best proportion of liquid and solid lipids of different types for optimization of the production of LDL targeted NLCs used in carrying 5-Fu by the emulsification-solvent evaporation method. Materials and Methods: The influence of the lipid type, cholesterol or cholesteryl stearate for targeting LDL receptors, oil type (oleic acid or octanol, lipid and oil% on particle size, surface charge, drug loading efficiency, and drug released percent from the NLCs were studied by a full factorial design. Results: The NLCs prepared by 54.5% cholesterol and 25% of oleic acid, showed optimum results with particle size of 105.8 nm, relatively high zeta potential of −25 mV, drug loading efficiency of 38% and release efficiency of about 40%. Scanning electron microscopy of nanoparticles confirmed the results of dynamic light scattering method used in measuring the particle size of NLCs. Conclusions: The optimization method by a full factorial statistical design is a useful optimization method for production of nanostructured lipid carriers.
First-principle optimal local pseudopotentials construction via optimized effective potential method
International Nuclear Information System (INIS)
Mi, Wenhui; Zhang, Shoutao; Wang, Yanchao; Ma, Yanming; Miao, Maosheng
2016-01-01
The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material’s electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element.
Systematic method for resource rating with two applications to potential wilderness areas
International Nuclear Information System (INIS)
Voelker, A.H.; Wedow, H.; Oakes, E.; Scheffler, P.K.
1979-09-01
A versatile method was developed to rate the energy- and mineral-resource potentials of areas in which land-management and resource-development decisions must be reached with a minimum expenditure of money and time. The method surveys published and personal information on resources in the region being assessed, selects the most appropriate information, synthesizes the information into map overlays and tract descriptions, rates the potential of tracts for particular resources, rates the overall importance of each tract for resource development, and documents the ratings and their significance. Basic criteria considered by the assessment team include the favorability and certainty ratings, the overall availability of each rated resource within this country, the size of a given tract, economic factors, and the number of resources in a tract. The method was applied to two separate but roughly similar geologic regions, the Idaho-Wyoming-Utah thrust belt and the central Appalachians. Undeveloped tracts of national forestland in these regions that are being considered for possible designation under the Roadless Area Review and Evaluation (RARE II) planning process were rated for their resource value. Results support earlier indications that the 63 tracts comprising the western thrust belt possess a high potential for future resource development. Nearly one-half of these tracts were rated either 3 or 4. However, the wide spread of the importance ratings between 1 and 4 suggests that some tracts or portions of tracts can be added to the National Wilderness System without compromising resource development. The 72 eastern thrust belt tracts were given lower ratings, which indicates the reduced significance of the few remaining roadless areas in this region in satisfying the nation's near-term resource needs
A novel full-field experimental method to measure the local compressibility of gas diffusion media
Energy Technology Data Exchange (ETDEWEB)
Lai, Yeh-Hung; Li, Yongqiang [Electrochemical Energy Research Lab, GM R and D, Honeoye Falls, NY 14472 (United States); Rock, Jeffrey A. [GM Powertrain, Honeoye Falls, NY 14472 (United States)
2010-05-15
The gas diffusion medium (GDM) in a proton exchange membrane (PEM) fuel cell needs to simultaneously satisfy the requirements of transporting reactant gases, removing product water, conducting electrons and heat, and providing mechanical support to the membrane electrode assembly (MEA). Concerning the localized over-compression which may force carbon fibers and other conductive debris into the membrane to cause fuel cell failure by electronically shorting through the membrane, we have developed a novel full-field experimental method to measure the local thickness and compressibility of GDM. Applying a uniform air pressure upon a thin polyimide film bonded on the top surface of the GDM with support from the bottom by a flat metal substrate and measuring the thickness change using the 3-D digital image correlation technique with an out-of-plane displacement resolution less than 0.5 {mu}m, we have determined the local thickness and compressive stress/strain behavior in the GDM. Using the local thickness and compressibility data over an area of 11.2 mm x 11.2 mm, we numerically construct the nominal compressive response of a commercial Toray trademark TGP-H-060 based GDM subjected to compression by flat platens. Good agreement in the nominal stress/strain curves from the numerical construction and direct experimental flat-platen measurement confirms the validity of the methodology proposed in this article. The result shows that a nominal pressure of 1.4 MPa compressed between two flat platens can introduce localized compressive stress concentration of more than 3 MPa in up to 1% of the total area at various locations from several hundred micrometers to 1 mm in diameter. We believe that this full-field experimental method can be useful in GDM material and process development to reduce the local hard spots and help to mitigate the membrane shorting failure in PEM fuel cells. (author)
A novel full-field experimental method to measure the local compressibility of gas diffusion media
Lai, Yeh-Hung; Li, Yongqiang; Rock, Jeffrey A.
The gas diffusion medium (GDM) in a proton exchange membrane (PEM) fuel cell needs to simultaneously satisfy the requirements of transporting reactant gases, removing product water, conducting electrons and heat, and providing mechanical support to the membrane electrode assembly (MEA). Concerning the localized over-compression which may force carbon fibers and other conductive debris into the membrane to cause fuel cell failure by electronically shorting through the membrane, we have developed a novel full-field experimental method to measure the local thickness and compressibility of GDM. Applying a uniform air pressure upon a thin polyimide film bonded on the top surface of the GDM with support from the bottom by a flat metal substrate and measuring the thickness change using the 3-D digital image correlation technique with an out-of-plane displacement resolution less than 0.5 μm, we have determined the local thickness and compressive stress/strain behavior in the GDM. Using the local thickness and compressibility data over an area of 11.2 mm × 11.2 mm, we numerically construct the nominal compressive response of a commercial Toray™ TGP-H-060 based GDM subjected to compression by flat platens. Good agreement in the nominal stress/strain curves from the numerical construction and direct experimental flat-platen measurement confirms the validity of the methodology proposed in this article. The result shows that a nominal pressure of 1.4 MPa compressed between two flat platens can introduce localized compressive stress concentration of more than 3 MPa in up to 1% of the total area at various locations from several hundred micrometers to 1 mm in diameter. We believe that this full-field experimental method can be useful in GDM material and process development to reduce the local hard spots and help to mitigate the membrane shorting failure in PEM fuel cells.
Methods for evaluating potential impacts to aquatic receptors at a metal-contaminated superfund site
International Nuclear Information System (INIS)
Hattemer-Frey, H.A.; Quinlan, R.E.; Krieger, G.R.
1994-01-01
An ecological risk assessment (ERA) was conducted for a metals mining site in the midwestern United States. Chemicals of potential concern were shown to be heavy metals associated with mine wastes and with base metal ore deposits that are characteristic of this area. Environmental receptors were identified by considering the relevant exposure pathways and the potential or known occurrence of species exposed via those pathways. Selection of key receptor species was designed to minimize the possibility that other species would be more exposed than the key species themselves and to include representation of sensitive organisms present at the subsites. In addition, an EPA-approved method was use to developed site-specific ambient water quality criteria. Ecological impacts were assessed using two complimentary approaches. First, potential chronic impacts were assessed by applying the toxicity quotient approach (i.e., a comparison of the measured concentration of site-related metals in surface water with available health-based criteria). Secondly, semi-quantitative comparative ecology data were used to obtain to provide a direct measure of impacts to key species. Results from these two approaches were used to provide a direct measure of impacts to key species. Results from these two approaches were used to obtain a realistic picture of actual and potential risks associated with exposure by key species to mining-related metals. This paper discusses the uncertainties associated with both methods and presents a method for interpreting disparate and sometimes confusing ecological data using the results from a case study
Improving demand response potential of a supermarket refrigeration system
DEFF Research Database (Denmark)
Pedersen, Rasmus; Schwensen, John; Biegel, Benjamin
2017-01-01
In a smart grid the load shifting capabilities of demand-side devices such as supermarkets are of high interest. In supermarkets this potential is represented by the ability to store energy in the thermal mass of refrigerated foodstuff. To harness the full load shifting potential we propose...... a method for estimating food temperature based on measurements of evaporator expansion valve opening degree. This method requires no additional hardware or system modeling. We demonstrate the estimation method on a real supermarket display case and the applicability of knowing food temperature is shown...... through tests on a full scale supermarket refrigeration system made available by Danfoss A/S. The conducted application test shows that feedback based on food temperature can increase the demand flexibility during a step by approx. 60 % the first 70 minutes and up to 100%over the first 150 minutes...
Zeta potential and Raman studies of PVP capped Bi2S3 nanoparticles synthesized by polyol method
Tarachand, Sathe, Vasant G.; Okram, Gunadhor S.
2018-05-01
Here we report the synthesis and characterisation of polyvinylpyrrolidone (PVP) capped Bi2S3 nanoparticles via one step catalyst-free polyol method. Raman spectroscopy, dynamic light scattering and zeta potential analysis were performed on it. Rietveld refinement of powder XRD of PVP capped samples confirmed the formation of single phase orthorhombic Bi2S3 for all PVP capped samples. The presence of eight obvious Raman modes further confirmed the formation of stoichiometric Bi2S3. Dynamic light scattering (DLS) studies show a clear increase in hydrodynamic diameter for samples made with increasing PVP concentration. Particle size obtained from DLS and XRD (using Scherrer's formula) combine with change in full width half maxima of Raman modes collectively suggest overall improvement in crystallinity and quality of product on introducing PVP. In zeta potential (ζ) measurement, steric hindrance of carbon chains plays very crucial role and a systematic reduction of ζ value is observed for samples made with decreasing PVP concentration. An isoelectric point is obtained for sample made with low PVP (1g). Present results are likely to open a window for its medical and catalytic applications.
Full traveltime inversion in source domain
Liu, Lu; Guo, Bowen; Luo, Yi
2017-01-01
This paper presents a new method of source-domain full traveltime inversion (FTI). The objective of this study is automatically building near-surface velocity using the early arrivals of seismic data. This method can generate the inverted velocity
International Nuclear Information System (INIS)
Jaqaman, H.R.
1977-01-01
The nucleus--nucleus interaction is studied within the framework of the generator coordinate method that permits an easy incorporation of the full effects of antisymmetrization. It is found that the interaction, as far as the elastic scattering problem is concerned, can be described by a simple effective potential that is equivalent to the original many-body (and hence non-local) problem. The potential is obtained by dividing the wavefunction into a long-range part and a short-range part and requiring the former to satisfy a Schroedinger equation. This enables avoiding dealing with the troublesome short-range part of the wavefunction and provides a direct link with the optical model so that the potential obtained here is equivalent to the real part of the optical potential (the imaginary part is not investigated). The effective potential is found to consist of three parts: an interaction term between the nucleons belonging to different nuclei, a kinetic energy term due to the change in the intrinsic kinetic energy of the system as a result of the antisymmetrization, and finally an l-dependent part. The kinetic energy term is found to be very repulsive and effectively gives a hard core, and is calculated for the α--α and 16 O-- 16 O cases. The full potential is calculated for the α--α case for the S, D, and G partial waves and then used to calculate the corresponding phase shifts that are then compared with experimental results and other microscopic calculations. Finally, some recent results and analyses of fusion and deep inelastic reactions are reviewed that seem to indicate the presence of a hard core in the nucleus--nucleus potential. Such a hard core is present in the potential obtained in the sudden approximation
International Nuclear Information System (INIS)
Seifert, W.; Johanning, D.; Bankov, N.
1986-01-01
In a previous paper the results of the Langmuir probe experiment carried out on board of two INTERKOSMOS satellites have been described. The experiences have shown that the usage of high quality algorithms for analyzing the current-voltage-characteristics is necessary to yield real physical parameters. The key problem is the determination of the plasma potential. This paper reviews the different methods to determine the plasma potential especially under the circumstances of computer application. The test of the well developed methods shows, that for the evaluation of the applied methods a number of different factors, discussed in the following sections of this paper, has to be taken into account. The used test data are model values or real measurements obtained by the satellite missions IK-10, IK-18 and BULGARIA-1300. The computer procedures have been realized as FORTRAN-subroutines for the BESM 6 and ES 1040. (author)
Chai, Xintao; Tang, Genyang; Peng, Ronghua; Liu, Shaoyong
2018-03-01
Full-waveform inversion (FWI) reconstructs the subsurface properties from acquired seismic data via minimization of the misfit between observed and simulated data. However, FWI suffers from considerable computational costs resulting from the numerical solution of the wave equation for each source at each iteration. To reduce the computational burden, constructing supershots by combining several sources (aka source encoding) allows mitigation of the number of simulations at each iteration, but it gives rise to crosstalk artifacts because of interference between the individual sources of the supershot. A modified Gauss-Newton FWI (MGNFWI) approach showed that as long as the difference between the initial and true models permits a sparse representation, the ℓ _1-norm constrained model updates suppress subsampling-related artifacts. However, the spectral-projected gradient ℓ _1 (SPGℓ _1) algorithm employed by MGNFWI is rather complicated that makes its implementation difficult. To facilitate realistic applications, we adapt a linearized Bregman (LB) method to sparsity-promoting FWI (SPFWI) because of the efficiency and simplicity of LB in the framework of ℓ _1-norm constrained optimization problem and compressive sensing. Numerical experiments performed with the BP Salt model, the Marmousi model and the BG Compass model verify the following points. The FWI result with LB solving ℓ _1-norm sparsity-promoting problem for the model update outperforms that generated by solving ℓ _2-norm problem in terms of crosstalk elimination and high-fidelity results. The simpler LB method performs comparably and even superiorly to the complicated SPGℓ _1 method in terms of computational efficiency and model quality, making the LB method a viable alternative for realistic implementations of SPFWI.
International Nuclear Information System (INIS)
Kohut, Sviataslau V.; Staroverov, Viktor N.; Ryabinkin, Ilya G.
2014-01-01
We describe a method for constructing a hierarchy of model potentials approximating the functional derivative of a given orbital-dependent exchange-correlation functional with respect to electron density. Each model is derived by assuming a particular relationship between the self-consistent solutions of Kohn–Sham (KS) and generalized Kohn–Sham (GKS) equations for the same functional. In the KS scheme, the functional is differentiated with respect to density, in the GKS scheme—with respect to orbitals. The lowest-level approximation is the orbital-averaged effective potential (OAEP) built with the GKS orbitals. The second-level approximation, termed the orbital-consistent effective potential (OCEP), is based on the assumption that the KS and GKS orbitals are the same. It has the form of the OAEP plus a correction term. The highest-level approximation is the density-consistent effective potential (DCEP), derived under the assumption that the KS and GKS electron densities are equal. The analytic expression for a DCEP is the OCEP formula augmented with kinetic-energy-density-dependent terms. In the case of exact-exchange functional, the OAEP is the Slater potential, the OCEP is roughly equivalent to the localized Hartree–Fock approximation and related models, and the DCEP is practically indistinguishable from the true optimized effective potential for exact exchange. All three levels of the proposed hierarchy require solutions of the GKS equations as input and have the same affordable computational cost
Liu, Xiwu; Guo, Zhiqi; Han, Xu
2018-06-01
A set of parallel vertical fractures embedded in a vertically transverse isotropy (VTI) background leads to orthorhombic anisotropy and corresponding azimuthal seismic responses. We conducted seismic modeling of full waveform amplitude variations versus azimuth (AVAZ) responses of anisotropic shale by integrating a rock physics model and a reflectivity method. The results indicate that the azimuthal variation of P-wave velocity tends to be more complicated for orthorhombic medium compared to the horizontally transverse isotropy (HTI) case, especially at high polar angles. Correspondingly, for the HTI layer in the theoretical model, the short axis of the azimuthal PP amplitudes at the top interface is parallel to the fracture strike, while the long axis at the bottom reflection directs the fracture strike. In contrast, the orthorhombic layer in the theoretical model shows distinct AVAZ responses in terms of PP reflections. Nevertheless, the azimuthal signatures of the R- and T-components of the mode-converted PS reflections show similar AVAZ features for the HTI and orthorhombic layers, which may imply that the PS responses are dominated by fractures. For the application to real data, a seismic-well tie based on upscaled data and a reflectivity method illustrate good agreement between the reference layers and the corresponding reflected events. Finally, the full waveform seismic AVAZ responses of the Longmaxi shale formation are computed for the cases of HTI and orthorhombic anisotropy for comparison. For the two cases, the azimuthal features represent differences mainly in amplitudes, while slightly in the phases of the reflected waveforms. Azimuth variations in the PP reflections from the reference layers show distinct behaviors for the HTI and orthorhombic cases, while the mode-converted PS reflections in terms of the R- and T-components show little differences in azimuthal features. It may suggest that the behaviors of the PS waves are dominated by vertically
Phonon spectra of elpasolites Cs{sub 2}NaRF{sub 6} (R=Y,Yb): Ab initio calculations
Energy Technology Data Exchange (ETDEWEB)
Chernyshev, Vladimir, E-mail: Vladimir.Chernyshev@urfu.ru; Petrov, Vladislav; Nikiforov, Anatoliy; Zakiryanov, Dmitriy [Ural Federal University, Ekaterinburg (Russian Federation)
2015-12-07
The influence of hydrostatic pressure on structure and dynamics of a crystal lattice of elpasolites Cs{sub 2}NaYbF{sub 6} and Cs{sub 2}NaYF{sub 6} (S.G. 225) within ab initio approach is investigated. Frequencies and irreducible representations (irreps) of phonon modes are determined. Elastic constants are calculated. The calculations are carried out within MO LCAO approach using DFT method with hybrid functionalities of B3LYP and PBE0 in CRYSTAL09 periodic code. For the description of rare earth ion the pseudopotential replacing internal orbitals including 4f orbitals was used. External 5s and 5p orbitals defining chemical bond were described by valence basis sets.
International Nuclear Information System (INIS)
Lukevits, E.; Erchak, N.P.; Castro, I.; Popelis, Yu.Yu.; Kozyrev, A.K.; Anoshkin, V.I.; Kovalev, I.F.
1986-01-01
Under the standard conditions for the synthesis of furan compounds it is possible to obtain the carbofunctional derivatives of silylated furfural with retention of the trimethylsilyl group in the ring. By NMR and CNDO/2 LCAO MO methods and also as a result of the investigation of the chemical characteristics of silylated furfural and its carbofunctional derivatives it was established that the introduction of a trimethylsilyl group at position 5 of the furan ring does not change the reactivity of the carbofunctional substituents at position 2. The electronic effects of the substituents are hardly transmitted through the furan ring at all. The effect of substituents in the carbofunctional furylsilanes on the electronic structure of the ring is additive
Recognition of Time Stamps on Full-Disk Hα Images Using Machine Learning Methods
Xu, Y.; Huang, N.; Jing, J.; Liu, C.; Wang, H.; Fu, G.
2016-12-01
Observation and understanding of the physics of the 11-year solar activity cycle and 22-year magnetic cycle are among the most important research topics in solar physics. The solar cycle is responsible for magnetic field and particle fluctuation in the near-earth environment that have been found increasingly important in affecting the living of human beings in the modern era. A systematic study of large-scale solar activities, as made possible by our rich data archive, will further help us to understand the global-scale magnetic fields that are closely related to solar cycles. The long-time-span data archive includes both full-disk and high-resolution Hα images. Prior to the widely use of CCD cameras in 1990s, 35-mm films were the major media to store images. The research group at NJIT recently finished the digitization of film data obtained by the National Solar Observatory (NSO) and Big Bear Solar Observatory (BBSO) covering the period of 1953 to 2000. The total volume of data exceeds 60 TB. To make this huge database scientific valuable, some processing and calibration are required. One of the most important steps is to read the time stamps on all of the 14 million images, which is almost impossible to be done manually. We implemented three different methods to recognize the time stamps automatically, including Optical Character Recognition (OCR), Classification Tree and TensorFlow. The latter two are known as machine learning algorithms which are very popular now a day in pattern recognition area. We will present some sample images and the results of clock recognition from all three methods.
Rietveld analysis and electronic bands structure on Tc superconductors systems
International Nuclear Information System (INIS)
Aldea, N.; Tiusan, C. V.; Sandu, V.
1999-01-01
-LMTO program version 47 under 2.03 LINUX operating system version. The main steps of our calculations are: the generation of the overlapping potentials from the atomic Hartree potentials and the finding of the MT-radii, the calculation and drawing of the sphere overlaps, the finding of the interstitial spheres, the generation of the structure constants and the performing of self-consistent calculations. The LMTO method can be regarded as an LCAO (linear combination atomic orbitals) formalism in which the muffin-tin potential (MT), rather than the atomic potential, defines the set of basis functions used to construct the trial functions of the variational procedure. (authors)
International Nuclear Information System (INIS)
Yu Ying; Shen Guofeng; Bai Jingfeng; Chen Yazhu
2011-01-01
The pressure and intensity distribution of high intensity focused ultrasound (HIFU) fields at full power are critical for predicting heating patterns and ensuring safety of the therapy. With the limitations of maximum pressure at the hydrophone and damage from cavitation or thermal effects, it is hard to measure pressure and intensity directly when HIFU is at full power. HIFU-phased arrays are usually composed of large numbers of small elements and the sound power radiated from some of them at full power is measureable using a hydrophone, we grouped them based on the limitation of maximum permissible pressure at the hydrophone and the characteristics of the element arrangement in the array. Then sound field measurement of the group was carried out at full power level. Using the acoustic coherence principle, the pressure and intensity distribution of the array at full power level can be calculated from corresponding values from the groups. With this method, computer simulations and sound field measurement of a 65-element concentric distributed phased array was carried out. The simulation results demonstrate theoretically the feasibility of this method. Measurements on the 65-element phased array also verify the effectiveness of this method for estimating the pressure and intensity distribution of phased array at full power level using a needle hydrophone.
Resolution analysis in full waveform inversion
Fichtner, A.; Trampert, J.
2011-01-01
We propose a new method for the quantitative resolution analysis in full seismic waveform inversion that overcomes the limitations of classical synthetic inversions while being computationally more efficient and applicable to any misfit measure. The method rests on (1) the local quadratic
Achieving single channel, full duplex wireless communication
Choi, Jung Il; Jain, Mayank; Srinivasan, Kannan; Levis, Phil; Katti, Sachin
2010-01-01
This paper discusses the design of a single channel full-duplex wireless transceiver. The design uses a combination of RF and baseband techniques to achieve full-duplexing with minimal effect on link reliability. Experiments on real nodes show the full-duplex prototype achieves median performance that is within 8% of an ideal full-duplexing system. This paper presents Antenna Cancellation, a novel technique for self-interference cancellation. In conjunction with existing RF interference cancellation and digital baseband interference cancellation, antenna cancellation achieves the amount of self-interference cancellation required for full-duplex operation. The paper also discusses potential MAC and network gains with full-duplexing. It suggests ways in which a full-duplex system can solve some important problems with existing wireless systems including hidden terminals, loss of throughput due to congestion, and large end-to-end delays. Copyright 2010 ACM.
The model of evaluation of innovative potential of enterprise
Directory of Open Access Journals (Sweden)
Ганна Ігорівна Заднєпровська
2015-06-01
Full Text Available The basic components of the enterprise’s innovative potential evaluation process are investigated. It is offered the conceptual model of evaluation of the innovative potential that includes: subjects, objects, purpose, provision of information, principles, methods, criteria, indicators. It is noted that the innovative capacity characterizes the transition from the current to the strategic level of innovation potential and, thus, characterizes the composition of objects from position of user
Omidi, Parsa; Diop, Mamadou; Carson, Jeffrey; Nasiriavanaki, Mohammadreza
2017-03-01
Linear-array-based photoacoustic computed tomography is a popular methodology for deep and high resolution imaging. However, issues such as phase aberration, side-lobe effects, and propagation limitations deteriorate the resolution. The effect of phase aberration due to acoustic attenuation and constant assumption of the speed of sound (SoS) can be reduced by applying an adaptive weighting method such as the coherence factor (CF). Utilizing an adaptive beamforming algorithm such as the minimum variance (MV) can improve the resolution at the focal point by eliminating the side-lobes. Moreover, invisibility of directional objects emitting parallel to the detection plane, such as vessels and other absorbing structures stretched in the direction perpendicular to the detection plane can degrade resolution. In this study, we propose a full-view array level weighting algorithm in which different weighs are assigned to different positions of the linear array based on an orientation algorithm which uses the histogram of oriented gradient (HOG). Simulation results obtained from a synthetic phantom show the superior performance of the proposed method over the existing reconstruction methods.
Atomistic simulations of materials: Methods for accurate potentials and realistic time scales
Tiwary, Pratyush
This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well
Energy Technology Data Exchange (ETDEWEB)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Directory of Open Access Journals (Sweden)
Carolyn M Higuchi
Full Text Available In vitro growth of follicles is a promising technology to generate large quantities of competent oocytes from immature follicles and could expand the potential of assisted reproductive technologies (ART. Isolated follicle culture is currently the primary method used to develop and mature follicles in vitro. However, this procedure typically requires complicated, time-consuming procedures, as well as destruction of the normal ovarian microenvironment. Here we describe a simplified 3-D ovarian culture system that can be used to mature multilayered secondary follicles into antral follicles, generating developmentally competent oocytes in vitro. Ovaries recovered from mice at 14 days of age were cut into 8 pieces and placed onto a thick Matrigel drop (3-D culture for 10 days of culture. As a control, ovarian pieces were cultured on a membrane filter without any Matrigel drop (Membrane culture. We also evaluated the effect of activin A treatment on follicle growth within the ovarian pieces with or without Matrigel support. Thus we tested four different culture conditions: C (Membrane/activin-, A (Membrane/activin+, M (Matrigel/activin-, and M+A (Matrigel/activin+. We found that the cultured follicles and oocytes steadily increased in size regardless of the culture condition used. However, antral cavity formation occurred only in the follicles grown in the 3-D culture system (M, M+A. Following ovarian tissue culture, full-grown GV oocytes were isolated from the larger follicles to evaluate their developmental competence by subjecting them to in vitro maturation (IVM and in vitro fertilization (IVF. Maturation and fertilization rates were higher using oocytes grown in 3-D culture (M, M+A than with those grown in membrane culture (C, A. In particular, activin A treatment further improved 3-D culture (M+A success. Following IVF, two-cell embryos were transferred to recipients to generate full-term offspring. In summary, this simple and easy 3-D ovarian
Li, Yuting; Gan, Fangji; Wan, Zhengjun; Liao, Junbi; Li, Wenqiang
2015-10-01
Potential drop techniques are of two types: the direct current potential drop (DCPD) technique and alternating current potential drop (ACPD) technique, and both of them are used in nondestructive testing. ACPD, as a kind of valid method in sizing metal cracks, has been applied to evaluate metal structures. However, our review of most available approaches revealed that some improvements can be done in measuring depth of metal bottom crack by means of ACPD, such as accuracy and sensitivity of shallow crack. This paper studied a novel method which utilized the slope of voltage ratio-frequency curve to solve bottom crack depth by using a simple mathematic equation based on finite element analysis. It is found that voltage ratio varies linearly with frequency in the range of 5-15 Hz; this range is slightly higher than the equivalent frequency and lower than semi-permeable frequency. Simulation and experiment show that the novel method can measure the bottom crack depth accurately.
Kim, Seung-Cheol; Dong, Xiao-Bin; Kim, Eun-Soo
2015-09-01
A color-tunable novel-look-up-table (CT-NLUT) for fast one-step calculation of full-color computer-generated holograms is proposed. The proposed method is composed of four principal fringe patterns (PFPs) such as a baseline, a depth-compensating and two color-compensating PFPs. CGH patterns for one color are calculated by combined use of baseline-PFP and depth-compensating-PFP and from them, those for two other colors are generated by being multiplied by the corresponding color-compensating-PFPs. color-compensating-PFPs compensate for differences in the wavelength between two colors based on their unique achromatic thin-lens properties, enabling transformation of one-color CGH pattern into those for other colors. This color-conversion property of the proposed method enables simultaneous generation of full color-CGH patterns, resulting in a significant reduction of the full color-CGH calculation time. Experimental results with test scenario show that the full color-CGH calculation time of the proposed CT-NLUT has been reduced by 45.10%, compared to the conventional NLUT. It has been further reduced by 96.01% when a data compression algorithm, called temporal redundancy-based NLUT, was used together, which means 25-fold reduction of its full color-CGH calculation time. Successful computational and optical reconstructions of full color-CGH patterns confirm the feasibility of the proposed method.
International Nuclear Information System (INIS)
Georgiev, V.
2004-01-01
A method for assessment of technical potential of quantitatively important plant agriculture waste; straw from wheat and barley; corn stalks; sunflower stalks and heads; tobacco stalks; orchard prunings and vineyard prunings suitable for energy purposes for Bulgarian conditions is developed. Data for assessment of the technical potential for 2002 using this method are presented. A comparison between technical potential of mentioned wastes, final energy consumption in agriculture and all branches of Bulgarian economy for 2002 is made. (author)
The Weaknesses of Full-Text Searching
Beall, Jeffrey
2008-01-01
This paper provides a theoretical critique of the deficiencies of full-text searching in academic library databases. Because full-text searching relies on matching words in a search query with words in online resources, it is an inefficient method of finding information in a database. This matching fails to retrieve synonyms, and it also retrieves…
The skills of erect full-spine radiograph with Philips DR
International Nuclear Information System (INIS)
Yang Guangqi; Yang Xufeng; Wu Tengfang; Wen Xingwei
2009-01-01
Objective: To investigate the image stitching methods and skills of erect full-spine P-A radiograph with Philips DR. Methods: Proper spinal projecting position and exposure factors were selected to get the radiogragh of full-spine. Three methods were used to stitch images. The image deviation was evaluated with photoshop to judge the quality of the stitching full-spine images. Results: Among ninety-eight patients, the full-spine images were stitched successfully by automatic method in 78 patients. Other stiching images were justified with manual stitching method and were good enough for diagnosis. The border of vertebral body, pedicle of vertebral arch and spinous process were revealed clearly in 96 patients. The shift of vertebral body at stitching point was within 1 mm in 83 patients, 2mm in 11 patients, 3mm in 2 patients. Conclusion: Full spine radiography with DDR can provide clinical diagnosis information with reliable images. High quality and reliable full-spine images can be got with proper spinal projecting position, appropriate image postprocess software and suitable stitching method. (authors)
International Nuclear Information System (INIS)
Prastyaningrum, I.; Cari, C.; Suparmi, A.
2016-01-01
The approximation analytical solution of Dirac equation for Modified Poschl Teller plus Trigonometric Scarf Potential are investigated numerically in terms of finite Romanovsky Polynomial. The combination of two potentials are substituted into Dirac Equation then the variables are separated into radial and angular parts. The Dirac equation is solved by using Romanovsky Polynomial Method. The equation that can reduce from the second order of differential equation into the differential equation of hypergeometry type by substituted variable method. The energy spectrum is numerically solved using Matlab 2011. Where the increase in the radial quantum number nr and variable of modified Poschl Teller Potential causes the energy to decrease. The radial and the angular part of the wave function also visualized with Matlab 2011. The results show, by the disturbance of a combination between this potential can change the wave function of the radial and angular part. (paper)
Directory of Open Access Journals (Sweden)
Jun Zhao
2013-05-01
Full Text Available AIM: To observe the influence of head-down tilt simulated weightlessness on visual evoked potential(VEP, oscillatory potentials(OPsand visual acuity, and analyse the relationship among them. METHODS: Head-down tilt for -6° was adopted in 14 healthy volunteers. Distant visual acuity, near visual acuity, VEP and OPs were recorded before, two days and five days after trial. The record procedure of OPs followed the ISCEV standard for full-field clinical electroretinography(2008 update. RESULTS: Significant differences were detected in the amplitude of P100 waves and ∑OPs among various time points(P<0.05. But no relationship was observed among VEP, OPs and visual acuity. CONCLUSION: Head-down tilt simulated weightlessness induce the rearrange of blood of the whole body including eyes, which can make the change of visual electrophysiology but not visual acuity.
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Chen Baoying, E-mail: chenby128@yahoo.co [Department of Radiology, Tangdu Hospital, Fourth Military Medical University, Xinsi Road 1, 710038 Xi' an, Shaanxi (China); Wang Wei; Huang Jin; Zhao Ming; Cui Guangbin [Department of Radiology, Tangdu Hospital, Fourth Military Medical University, Xinsi Road 1, 710038 Xi' an, Shaanxi (China); Xu Jing [Cell Engineering Research Centre and Department of Cell Biology, State Key Laboratory of Cancer Biology, Fourth Military Medical University, Changle West Road 169, 710032 Xi' an, Shaanxi (China); Guo Wei; Du Pang; Li Pei [Department of Radiology, Tangdu Hospital, Fourth Military Medical University, Xinsi Road 1, 710038 Xi' an, Shaanxi (China); Yu Jun, E-mail: pclamper@163.co [Department of Preclinical Experiment Center, Fourth Military Medical University, Changle West Road 169, 710032 Xi' an, Shaanxi (China)
2010-10-15
Objective: To retrospectively evaluate the diagnostic abilities of 2 post-processing methods provided by GE Senographe DS system, tissue equalization (TE) and premium view (PV) in full field digital mammography (FFDM). Materials and methods: In accordance with the ethical standards of the World Medical Association, this study was approved by regional ethics committee and signed informed patient consents were obtained. We retrospectively reviewed digital mammograms from 101 women (mean age, 47 years; range, 23-81 years) in the modes of TE and PV, respectively. Three radiologists, fully blinded to the post-processing methods, all patient clinical information and histologic results, read images by using objective image interpretation criteria for diagnostic information end points such as lesion border delineation, definition of disease extent, visualization of internal and surrounding morphologic features of the lesions. Also, overall diagnostic impression in terms of lesion conspicuity, detectability and diagnostic confidence was assessed. Between-group comparisons were performed with Wilcoxon signed rank test. Results: Readers 1, 2, and 3 demonstrated significant overall better impression of PV in 29, 27, and 24 patients, compared with that for TE in 12, 13, and 11 patients, respectively (p < 0.05). Significant (p < 0.05) better impression of PV was also demonstrated for diagnostic information end points. Importantly, PV proved to be more sensitive than TE while detecting malignant lesions in dense breast rather than benign lesions and malignancy in non-dense breast (p < 0.01). Conclusion: PV compared with TE provides marked better diagnostic information in FFDM, particularly for patients with malignancy in dense breast.
International Nuclear Information System (INIS)
Chen Baoying; Wang Wei; Huang Jin; Zhao Ming; Cui Guangbin; Xu Jing; Guo Wei; Du Pang; Li Pei; Yu Jun
2010-01-01
Objective: To retrospectively evaluate the diagnostic abilities of 2 post-processing methods provided by GE Senographe DS system, tissue equalization (TE) and premium view (PV) in full field digital mammography (FFDM). Materials and methods: In accordance with the ethical standards of the World Medical Association, this study was approved by regional ethics committee and signed informed patient consents were obtained. We retrospectively reviewed digital mammograms from 101 women (mean age, 47 years; range, 23-81 years) in the modes of TE and PV, respectively. Three radiologists, fully blinded to the post-processing methods, all patient clinical information and histologic results, read images by using objective image interpretation criteria for diagnostic information end points such as lesion border delineation, definition of disease extent, visualization of internal and surrounding morphologic features of the lesions. Also, overall diagnostic impression in terms of lesion conspicuity, detectability and diagnostic confidence was assessed. Between-group comparisons were performed with Wilcoxon signed rank test. Results: Readers 1, 2, and 3 demonstrated significant overall better impression of PV in 29, 27, and 24 patients, compared with that for TE in 12, 13, and 11 patients, respectively (p < 0.05). Significant (p < 0.05) better impression of PV was also demonstrated for diagnostic information end points. Importantly, PV proved to be more sensitive than TE while detecting malignant lesions in dense breast rather than benign lesions and malignancy in non-dense breast (p < 0.01). Conclusion: PV compared with TE provides marked better diagnostic information in FFDM, particularly for patients with malignancy in dense breast.
International Nuclear Information System (INIS)
Thompson, K.; Martinez, T.J.
1999-01-01
We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics
Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals
Energy Technology Data Exchange (ETDEWEB)
Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L. [Department of Physics, University College of Science, M. L. Sukhadia University, Udaipur-313001 (India); Heda, N. L. [Department of Pure and Applied Physics, University of Kota, Kota-324010 (India)
2016-05-23
Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.
Directory of Open Access Journals (Sweden)
Ruben M. Mouangue
2014-05-01
Full Text Available The modeling of the wind speed distribution is of great importance for the assessment of wind energy potential and the performance of wind energy conversion system. In this paper, the choice of two determination methods of Weibull parameters shows theirs influences on the Weibull distribution performances. Because of important calm winds on the site of Ngaoundere airport, we characterize the wind potential using the approach of Weibull distribution with parameters which are determined by the modified maximum likelihood method. This approach is compared to the Weibull distribution with parameters which are determined by the maximum likelihood method and the hybrid distribution which is recommended for wind potential assessment of sites having nonzero probability of calm. Using data provided by the ASECNA Weather Service (Agency for the Safety of Air Navigation in Africa and Madagascar, we evaluate the goodness of fit of the various fitted distributions to the wind speed data using the Q – Q plots, the Pearson’s coefficient of correlation, the mean wind speed, the mean square error, the energy density and its relative error. It appears from the results that the accuracy of the Weibull distribution with parameters which are determined by the modified maximum likelihood method is higher than others. Then, this approach is used to estimate the monthly and annual energy productions of the site of the Ngaoundere airport. The most energy contribution is made in March with 255.7 MWh. It also appears from the results that a wind turbine generator installed on this particular site could not work for at least a half of the time because of higher frequency of calm. For this kind of sites, the modified maximum likelihood method proposed by Seguro and Lambert in 2000 is one of the best methods which can be used to determinate the Weibull parameters.
Mavris, Dimitri; Roth, Bryce; McDonald, Rob
2002-01-01
The objective of this report is to provide a tool to facilitate the application of thermodynamic work potential methods to aircraft and engine analysis. This starts with a discussion of the theoretical background underlying these methods, which is then used to derive various equations useful for thermodynamic analysis of aircraft engines. The work potential analysis method is implemented in the form of a set of working charts and tables that can be used to graphically evaluate work potential stored in high-enthalpy gas. The range of validity for these tables is 300 to 36,000 R, pressures between between 0.01 atm and 100 atm, and fuel-air ratios from zero to stoichiometric. The derivations and charts assume mixtures of Jet-A and air as the working fluid. The thermodynamic properties presented in these charts were calculated based upon standard thermodynamic curve fits.
Directory of Open Access Journals (Sweden)
Dra. Elaine Ojeda-Armaignac
2015-11-01
Full Text Available In this paper, electrocoagulation experiments are performed at different vinasse samples with a viewto obtaining solids with potential corrosion inhibitory effects. Experimental tests were performed with samples of complex sugar «Argeo Martínez» Guantánamo province, «Urbano Noris Holguín province, in the antique complex Destillery-Brewery «Hatuey» of the province of Santiago de Cuba and in the rum factory of Appleton» in Kingston Jamaica. Electrocoagulation preliminary tests performed with the vinasse from distilleries of Santiago de Cuba, Guantánamo and Holguín allowed the definition of thevariables and their domain, which were considered in the design of experiments to obtain the most favorable conditions of operation. Preliminary experiments corroborated that increasing the current density and pH, increase linearly solids obtained and current density values exceeding 0,194 5 A/cm2 are not feasible because they increase the energy consumption process and the increase of solids is negligible. Validation of electrocoagulation method was demonstrated with results of the experimentaldesign from Jamaica´s vinasse, that were similar to those obtained with Cuban vinasse; reaching favorable conditions for operation at current density of 0,194 5/cm2, pH equal to 8,97 and time 5,6 min, resulting in 15,42 g of total solids for a minimum consumption of 8,44 kW·h/kg.
Energy Technology Data Exchange (ETDEWEB)
Mueller, Kathryn S. [The Ohio State University College of Medicine, Columbus, OH (United States); Long, Frederick R. [Nationwide Children' s Hospital, The Children' s Radiological Institute, Columbus, OH (United States); Flucke, Robert L. [Nationwide Children' s Hospital, Department of Pulmonary Medicine, Columbus, OH (United States); Castile, Robert G. [The Research Institute at Nationwide Children' s Hospital, Center for Perinatal Research, Columbus, OH (United States)
2010-10-15
Lung inflation and respiratory motion during chest CT affect diagnostic accuracy and reproducibility. To describe a simple volume-monitored (VM) method for performing reproducible, motion-free full inspiratory and end expiratory chest CT examinations in children. Fifty-two children with cystic fibrosis (mean age 8.8 {+-} 2.2 years) underwent pulmonary function tests and inspiratory and expiratory VM-CT scans (1.25-mm slices, 80-120 kVp, 16-40 mAs) according to an IRB-approved protocol. The VM-CT technique utilizes instruction from a respiratory therapist, a portable spirometer and real-time documentation of lung volume on a computer. CT image quality was evaluated for achievement of targeted lung-volume levels and for respiratory motion. Children achieved 95% of vital capacity during full inspiratory imaging. For end expiratory scans, 92% were at or below the child's end expiratory level. Two expiratory exams were judged to be at suboptimal volumes. Two inspiratory (4%) and three expiratory (6%) exams showed respiratory motion. Overall, 94% of scans were performed at optimal volumes without respiratory motion. The VM-CT technique is a simple, feasible method in children as young as 4 years to achieve reproducible high-quality full inspiratory and end expiratory lung CT images. (orig.)
Full information acquisition in scanning probe microscopy and spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Jesse, Stephen; Belianinov, Alex; Kalinin, Sergei V.; Somnath, Suhas
2017-04-04
Apparatus and methods are described for scanning probe microscopy and spectroscopy based on acquisition of full probe response. The full probe response contains valuable information about the probe-sample interaction that is lost in traditional scanning probe microscopy and spectroscopy methods. The full probe response is analyzed post data acquisition using fast Fourier transform and adaptive filtering, as well as multivariate analysis. The full response data is further compressed to retain only statistically significant components before being permanently stored.
Energy Technology Data Exchange (ETDEWEB)
Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A., E-mail: jolson@fit.edu; Baum, J. Clayton, E-mail: cbaum@fit.edu [Department of Chemistry, Florida Institute of Technology, 150 West University Boulevard, Melbourne, Florida 32901 (United States); Novak, Mark J. [Department of Chemistry and Applied Biological Sciences, South Dakota School of Mines and Technology, 501 E. Saint Joseph Street, Rapid City, South Dakota 57701 (United States)
2016-09-15
A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.
International Nuclear Information System (INIS)
Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A.; Baum, J. Clayton; Novak, Mark J.
2016-01-01
A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ_a_p) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.
International Nuclear Information System (INIS)
Amos, K.; Allen, L.J.; Steward, C.; Hodgson, P.E.; Sofianos, S.A.
1995-01-01
Direct solution of the Schroedinger equation and inversion methods of analysis of elastic scattering data are considered to evaluate the information that they can provide about the physical interaction between colliding nuclear particles. It was found that both optical model and inversion methods based upon inverse scattering theories are subject to ambiguities. Therefore, it is essential that elastic scattering data analyses are consistent with microscopic calculations of the potential. 25 refs
Energy Technology Data Exchange (ETDEWEB)
Amos, K.; Allen, L.J.; Steward, C. [Melbourne Univ., Parkville, VIC (Australia). School of Physics; Hodgson, P.E. [Oxford Univ. (United Kingdom). Dept. of Physics; Sofianos, S.A. [University of South Africa (UNISA), Pretoria (South Africa). Dept. of Physics
1995-10-01
Direct solution of the Schroedinger equation and inversion methods of analysis of elastic scattering data are considered to evaluate the information that they can provide about the physical interaction between colliding nuclear particles. It was found that both optical model and inversion methods based upon inverse scattering theories are subject to ambiguities. Therefore, it is essential that elastic scattering data analyses are consistent with microscopic calculations of the potential. 25 refs.
DEFF Research Database (Denmark)
Iizuka, S.; Michelsen, Poul; Juul Rasmussen, Jens
1981-01-01
potential is measured across a high resistance. During each sweep of the probe voltage, the changing of the sign of the probe current, which is sampled at a specific time, gives rise to a negative pulse, driving the pen-lift of an X-Y recorder. Since the real floating potential is measured where the probe......A method is presented for obtaining the temporal evolution of the plasma potential, which is assumed to be given by the floating potential of a simple emissive probe. The construction of the probe is also described. The method avoids the slow time response of the usual technique where the floating...
Dual-well potential field function for articulated manipulator trajectory planning
Directory of Open Access Journals (Sweden)
Ahmed Badawy
2016-06-01
Full Text Available A new attractive potential field function is proposed in this paper for manipulator trajectory planning. Existing attractive potential field constructs a global minimum through which maneuvering objects move down the gradient of the potential field toward this global minimum. The proposed method constructs a potential field with two minima. The purpose of these two minima is to create a dual attraction between links rather than affecting each link by the preceding one through kinematic constraints.
International Nuclear Information System (INIS)
Asada, Takashi; Kimura, Hidehiko; Yamaguchi, Satoshi; Kano, Taiki; Kajiwara, Kentaro
2014-01-01
In order to measure full 3D internal strain field of resin molding compound specimens, synchrotron computed tomography and laminography at SPring-8 were performed. Then the reconstructed images were applied to 3D digital image correlation method to compute internal strain field. The results showed that internal strains in resin molding compound could be visualized in this way. (author)
International Nuclear Information System (INIS)
Jursic, B.S.
1996-01-01
Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results
Calibrated Full-Waveform Airborne Laser Scanning for 3D Object Segmentation
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Fanar M. Abed
2014-05-01
Full Text Available Segmentation of urban features is considered a major research challenge in the fields of photogrammetry and remote sensing. However, the dense datasets now readily available through airborne laser scanning (ALS offer increased potential for 3D object segmentation. Such potential is further augmented by the availability of full-waveform (FWF ALS data. FWF ALS has demonstrated enhanced performance in segmentation and classification through the additional physical observables which can be provided alongside standard geometric information. However, use of FWF information is not recommended without prior radiometric calibration, taking into account all parameters affecting the backscatter energy. This paper reports the implementation of a radiometric calibration workflow for FWF ALS data, and demonstrates how the resultant FWF information can be used to improve segmentation of an urban area. The developed segmentation algorithm presents a novel approach which uses the calibrated backscatter cross-section as a weighting function to estimate the segmentation similarity measure. The normal vector and the local Euclidian distance are used as criteria to segment the point clouds through a region growing approach. The paper demonstrates the potential to enhance 3D object segmentation in urban areas by integrating the FWF physical backscattered energy alongside geometric information. The method is demonstrated through application to an interest area sampled from a relatively dense FWF ALS dataset. The results are assessed through comparison to those delivered from utilising only geometric information. Validation against a manual segmentation demonstrates a successful automatic implementation, achieving a segmentation accuracy of 82%, and out-performs a purely geometric approach.
Nucleon-Nucleon Potentials and Computation of Scattering Phase Shifts
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Jhasaketan Bhoi
2015-12-01
Full Text Available By judicious exploitation of supersymmetry formalism of quantum mechanics higher partial wave nucleon-nucleon potentials are generated from its ground state interactions. The nuclear Hulthen potential and the corresponding ground state wave function with the parameters of Arnold and MacKellar are used as the starting point of our calculation. We compute the scattering phase shifts for our constructed potentials through Phase Function Method to examine the merit of our approach to the problem.
Multiparameter Elastic Full Waveform Inversion With Facies Constraints
Zhang, Zhendong
2017-08-17
Full waveform inversion (FWI) aims fully benefit from all the data characteristics to estimate the parameters describing the assumed physics of the subsurface. However, current efforts to utilize full waveform inversion as a tool beyond acoustic imaging applications, for example in reservoir analysis, faces inherent challenges related to the limited resolution and the potential trade-off between the elastic model parameters. Adding rock physics constraints does help to mitigate these issues, but current approaches to add such constraints are based on including them as a priori knowledge mostly valid around the well or as a boundary condition for the whole area. Since certain rock formations inside the Earth admit consistent elastic properties and relative values of elastic and anisotropic parameters (facies), utilizing such localized facies information in FWI can improve the resolution of inverted parameters. We propose a novel confidence map based approach to utilize the facies-based constraints in both isotropic and anisotropic elastic FWI. We invert for such a confidence map using Bayesian theory, in which the confidence map is updated at each iteration of the inversion using both the inverted models and a prior information. The numerical examples show that the proposed method can reduce the trade-offs and also can improve the resolution of the inverted elastic and anisotropic properties.
International Nuclear Information System (INIS)
Messmer, R.P.; Wong, J.
1982-01-01
The research results reported, represent the first coordinated experimental-theoretical effort to arrive at important local atomic and electronic structure information in glassy alloys. During the three years covered by the contract, significant experimental and theoretical developments have taken place both in the general technical community and at General Electric which have had an important impact on the approach to this problem. This is particularly true in the theoretical area where two important advances, the development of a general Xα-LCAO approach, and the development of a general and accurate effective potential approach for density functional methods, have allowed us to construct a new computational capability which combines these two advances. Two subsections briefly review the experimental and theoretical technical developments, respectively. These developments have changed initial perspectives regarding research on local atomic and electronic structure in glassy metallic alloys. Section II presents a synopsis of our accomplishments during the contract period and Section III contains a more detailed discussion of some of these accomplishments, namely those portions of the work which have been published or submitted for publication at the time of writing this final report
The potential of high resolution ultrasonic in-situ methods
International Nuclear Information System (INIS)
Schuster, K.
2010-01-01
Document available in extended abstract form only. In the framework of geomechanical assessment of final repository underground openings the knowledge of geophysical rock parameters are of importance. Ultrasonic methods proved to be good geophysical tools to provide appropriate high resolution parameters for the characterisation of rock. In this context the detection and characterisation of rock heterogeneities at different scales, including the Excavation Damaged/disturbed Zone (EDZ/EdZ) features, play an important role. Especially, kinematic and dynamic parameters derived from ultrasonic measurements can be linked very close to rock mechanic investigations and interpretations. BGR uses high resolution ultrasonic methods, starting with emitted frequencies of about 1 kHz (seismic) and going up to about 100 kHz. The method development is going on and appropriate research and investigations are performed since many years at different European radioactive waste disposal related underground research laboratories in different potential host rocks. The most frequented are: Mont Terri Rock Laboratory, Switzerland (Opalinus Clay, OPA), Underground Research Laboratory Meuse/Haute- Marne, France (Callovo-Oxfordian, COX), Underground Research Facility Mol, Belgium (Boom Clay, BC), Aespoe Hard Rock Laboratory, Sweden (granites), Rock Laboratory Grimsel, Switzerland (granites) and Asse salt mine, Germany (rock salt). The methods can be grouped into borehole based methods and noninvasive methods like refraction and reflection methods, which are performed in general from the drift wall. Additionally, as a combination of these both methods a sort of vertical seismic profiling (VSP) is applied. The best qualified method, or a combination of methods, have to be chosen according to the scientific questions and the local site conditions. The degree of spatial resolution of zones of interest or any kind of anomaly depends strongly on the distance of these objects to the ultrasonic
Kaur, Surinder; Dhillon, Gurpreet Singh
2014-05-01
Among the biopolymers, chitin and its derivative chitosan (CTS) have been receiving increasing attention. Both are composed of randomly distributed β-(1-4)-linked d-glucosamine and N-acetyl glucosamine units. On commercial scale, CTS is mainly obtained from the crustacean shells. The chemical methods employed for extraction of CTS from crustacean shells are laden with many disadvantages. Waste fungal biomass represents a potential biological source of CTS, in fact with superior physico-chemical properties, such as high degree of deacetylation, low molecular weight, devoid of protein contamination and high bioactivity. Researchers around the globe are attempting to commercialize CTS production and extraction from fungal sources. Fungi are promising and environmentally benign source of CTS and they have the potential to completely replace crustacean-derived CTS. Waste fungal biomass resulting from various pharmaceutical and biotechnological industries is grown on inexpensive agro-industrial wastes and its by-products are a rich and inexpensive source of CTS. CTS is emerging as an important natural polymer having broad range of applications in different fields. In this context, the present review discusses the potential sources of CTS and their advantages and disadvantages. This review also deals with potential applications of CTS in different fields. Finally, the various attributes of CTS sought in different applications are discussed.
The Prediction Methods for Potential Suspended Solids Clogging Types during Managed Aquifer Recharge
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Xinqiang Du
2014-04-01
Full Text Available The implementation and development of managed aquifer recharge (MAR have been limited by the clogging attributed to physical, chemical, and biological reactions. In application field of MAR, physical clogging is usually the dominant type. Although numerous studies on the physical clogging mechanism during MAR are available, studies on the more detailed suspended clogging types and its prediction methods still remain few. In this study, a series of column experiments were inducted to show the process of suspended solids clogging process. The suspended solids clogging was divided into three types of surface clogging, inner clogging and mixed clogging based on the different clogging characteristics. Surface clogging indicates that the suspended solids are intercepted by the medium surface when suspended solids grain diameter is larger than pore diameter of infiltration medium. Inner clogging indicates that the suspended solids particles could transport through the infiltration medium. Mixed clogging refers to the comprehensive performance of surface clogging and inner clogging. Each suspended solids clogging type has the different clogging position, different changing laws of hydraulic conductivity and different deposition profile of suspended solids. Based on the experiment data, the ratio of effective medium pore diameter (Dp and median grain size of suspended solids (d50 was proposed as the judgment index for suspended solids clogging types. Surface clogging occurred while Dp/d50 was less than 5.5, inner clogging occurred while Dp/d50 was greater than 180, and mixed clogging occurred while Dp/d50 was between 5.5 and 180. In order to improve the judgment accuracy and applicability, Bayesian method, which considered more ratios of medium pore diameter (Dp and different level of grain diameter of suspended solids (di, were developed to predict the potential suspended solids types.
A Concealed Car Extraction Method Based on Full-Waveform LiDAR Data
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Chuanrong Li
2016-01-01
Full Text Available Concealed cars extraction from point clouds data acquired by airborne laser scanning has gained its popularity in recent years. However, due to the occlusion effect, the number of laser points for concealed cars under trees is not enough. Thus, the concealed cars extraction is difficult and unreliable. In this paper, 3D point cloud segmentation and classification approach based on full-waveform LiDAR was presented. This approach first employed the autocorrelation G coefficient and the echo ratio to determine concealed cars areas. Then the points in the concealed cars areas were segmented with regard to elevation distribution of concealed cars. Based on the previous steps, a strategy integrating backscattered waveform features and the view histogram descriptor was developed to train sample data of concealed cars and generate the feature pattern. Finally concealed cars were classified by pattern matching. The approach was validated by full-waveform LiDAR data and experimental results demonstrated that the presented approach can extract concealed cars with accuracy more than 78.6% in the experiment areas.
On the Performance of In-Band Full-Duplex Cooperative Communications
Khafagy, Mohammad Galal
2016-01-01
-duplex potentials. Full-duplex relaying (FDR), where intermediate nodes may now support source-destination communication via simultaneous listening/forwarding, represents one of two full-duplex settings currently recommended for deployment in future fifth
Risk Factors Affecting the Severity of Full-Term Neonatal Retinal Hemorrhage
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Zhang Yanli
2017-01-01
Full Text Available Objective. The purpose of this study was to explore the underlying clinical factors associated with the degree of retinal hemorrhage (RH in full-term newborns. Methods. A total of 3054 full-term infants were included in this study. Eye examinations were performed with RetCamIII within one week of birth for all infants. Maternal, obstetric, and neonatal parameters were compared between newborns with RH and controls. The RH group was divided into three sections (I, II, and III based on the degree of RH. Results. RH was observed in 1202 of 3054 infants (39.36% in this study. The quantity and proportion of newborns in groups I, II, and III were 408 (13.36%, 610 (19.97%, and 184 (6.03%, respectively. Spontaneous vaginal delivery (SVD, prolonged duration of second stage of labor, advanced maternal age, and neonatal intracranial hemorrhage positively correlated with aggravation of the degree of RH in newborns. Conversely, cesarean section was protective against the incidence of RH. Conclusions. SVD, prolonged duration of second stage of labor, advanced maternal age, and neonatal intracranial hemorrhage were potential risk factors for aggravation of the degree of RH in full-term infants. Accordingly, infants with these risk factors may require greater attention with respect to RH development.
Simulating the universe(s) III: observables for the full bubble collision spacetime
Energy Technology Data Exchange (ETDEWEB)
Johnson, Matthew C. [Department of Physics and Astronomy, York University, Toronto, On, M3J 1P3 (Canada); Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L 2Y5 (Canada); Wainwright, Carroll L.; Aguirre, Anthony [SCIPP and Department of Physics, University of California, Santa Cruz, CA, 95064 (United States); Peiris, Hiranya V. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
2016-07-14
This is the third paper in a series establishing a quantitative relation between inflationary scalar field potential landscapes and the relic perturbations left by the collision between bubbles produced during eternal inflation. We introduce a new method for computing cosmological observables from numerical relativity simulations of bubble collisions in one space and one time dimension. This method tiles comoving hypersurfaces with locally-perturbed Friedmann-Robertson-Walker coordinate patches. The method extends previous work, which was limited to the spacetime region just inside the future light cone of the collision, and allows us to explore the full bubble-collision spacetime. We validate our new methods against previous work, and present a full set of predictions for the comoving curvature perturbation and local negative spatial curvature produced by identical and non-identical bubble collisions, in single scalar field models of eternal inflation. In both collision types, there is a non-zero contribution to the spatial curvature and cosmic microwave background quadrupole. Some collisions between non-identical bubbles excite wall modes, giving extra structure to the predicted temperature anisotropies. We comment on the implications of our results for future observational searches. For non-identical bubble collisions, we also find that the surfaces of constant field can readjust in the presence of a collision to produce spatially infinite sections that become nearly homogeneous deep into the region affected by the collision. Contrary to previous assumptions, this is true even in the bubble into which the domain wall is accelerating.
Directory of Open Access Journals (Sweden)
Hou Bo
2015-06-01
Full Text Available Advanced crack monitoring technique is the cornerstone of aircraft structural health monitoring. To achieve real-time crack monitoring of aircraft metal structures in the course of service, a new crack monitoring method is proposed based on Cu coating sensor and electrical potential difference principle. Firstly, insulation treatment process was used to prepare a dielectric layer on structural substrate, such as an anodizing layer on 2A12-T4 aluminum alloy substrate, and then a Cu coating crack monitoring sensor was deposited on the structure fatigue critical parts by pulsed bias arc ion plating technology. Secondly, the damage consistency of the Cu coating sensor and 2A12-T4 aluminum alloy substrate was investigated by static tensile experiment and fatigue test. The results show that strain values of the coating sensor and the 2A12-T4 aluminum alloy substrate measured by strain gauges are highly coincident in static tensile experiment and the sensor has excellent fatigue damage consistency with the substrate. Thirdly, the fatigue performance discrepancy between samples with the coating sensor and original samples was investigated. The result shows that there is no obvious negative influence on the fatigue performance of the 2A12-T4 aluminum alloy after preparing the Cu coating sensor on its surface. Finally, crack monitoring experiment was carried out with the Cu coating sensor. The experimental results indicate that the sensor is sensitive to crack, and crack origination and propagation can be monitored effectively through analyzing the change of electrical potential values of the coating sensor.
Yan, Erjia; Williams, Jake; Chen, Zheng
2017-01-01
Publication metadata help deliver rich analyses of scholarly communication. However, research concepts and ideas are more effectively expressed through unstructured fields such as full texts. Thus, the goals of this paper are to employ a full-text enabled method to extract terms relevant to disciplinary vocabularies, and through them, to understand the relationships between disciplines. This paper uses an efficient, domain-independent term extraction method to extract disciplinary vocabularies from a large multidisciplinary corpus of PLoS ONE publications. It finds a power-law pattern in the frequency distributions of terms present in each discipline, indicating a semantic richness potentially sufficient for further study and advanced analysis. The salient relationships amongst these vocabularies become apparent in application of a principal component analysis. For example, Mathematics and Computer and Information Sciences were found to have similar vocabulary use patterns along with Engineering and Physics; while Chemistry and the Social Sciences were found to exhibit contrasting vocabulary use patterns along with the Earth Sciences and Chemistry. These results have implications to studies of scholarly communication as scholars attempt to identify the epistemological cultures of disciplines, and as a full text-based methodology could lead to machine learning applications in the automated classification of scholarly work according to disciplinary vocabularies.
Measurements of fatigue crack length at elevated temperature by D. C. electrical potential method
International Nuclear Information System (INIS)
Matsumoto, Masakatsu; Yamauchi, Isamu; Kodaira, Tsuneo
1982-07-01
The direct current (d.c.) electrical potential method was used to automatically and continuously measure the crack length in cyclic crack growth test at elevated temperature. This report describes some results concerning the calibration curves, i.e. the relation between electrical potential change and amount of crack extention, using SUS 304 and 2 1/4Cr-1Mo steels. It can be concluded that the measurements of fatigue crack length is possible even at elevated temperature as well as at room temperature with the equivalent accuracy. (author)
Directory of Open Access Journals (Sweden)
Tarek S. Belal
2016-01-01
Full Text Available A novel simple, direct and selective gas chromatography–mass spectrometry (GC/MS procedure was developed for the determination of the antihistamine drug dimenhydrinate (DMH in presence of six of its related substances and potential impurities, namely, diphenylmethane, diphenylmethanol, benzophenone, orphenadrine, caffeine and 8-chlorocaffeine. The method involved resolution of the underivatized compounds using a trifluoropropylmethyl polysiloxane (Rtx-200 capillary column and the mass spectrometric detection was carried out in the electron-impact (EI mode. Excellent baseline separation of DMH and the cited related substances was achieved in less than 15 min. Quantification of the parent drug DMH was based on measuring its peak area. The reliability and analytical performance of the proposed method were validated with respect to linearity, range, precision, accuracy, specificity, robustness, detection and quantification limits. Calibration curve of DMH was linear over the range 50–500 μg/mL with determination coefficient (R2 = 0.9982. The proposed method was successfully applied for the assay of DMH in tablets dosage form with recoveries >96.80%.
Research potential and cognitive features of students.
Directory of Open Access Journals (Sweden)
Bordovskaia N.V.
2014-12-01
Full Text Available This article examines the theoretical and methodological justifications for studying students’ research potential. It presents proof of the isomorphic nature of human research activity and research potential as well as of the fluid nature of its development: from research-like behavior to science-based research activity. It defines three functional components (motivational, cognitive, and behavioral that form the structure of research potential. It further presents the results of empirically studying the cognitive features of master’s students possessing different levels of research potential. It provides data on the dynamics of research-potential components at different educational levels (bachelor’s and master’s programs. Special attention is given to a comparative analysis of evaluations by research tutors regarding their students’ research potential and of the indicators obtained using psychodiagnostic methods.
Full-Wave Analysis of Microstrip Antennas in Three-Layered Spherical Media
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Tao Yu
2013-01-01
Full Text Available A model of three-layered spherical microstrip antenna has been analyzed based on Rao-Wilton-Glisson (RWG triangular basis functions using mixed potential integral equation (MPIE. Firstly, the model of antenna and the dyadic Green’s function in spherical microstrip antennas are given at the beginning of this paper. Then, due to the infinite series convergence problem, asymptotic extraction approach is presented to accelerate the Green’s functions convergence speed when source and field points are located in the same layer and different layers. The convergence speed can be accelerated observably by using this method. Finally, in order to simplify impedance matrix elements calculation at the junction of the probe and patch, a novel division fashion of pair of triangles is adopted in this paper. The input impedance result obtained shows the validity and effectiveness of the analysis method comparing with published data.
A Two-Stage Method to Determine Optimal Product Sampling considering Dynamic Potential Market
Hu, Zhineng; Lu, Wei; Han, Bing
2015-01-01
This paper develops an optimization model for the diffusion effects of free samples under dynamic changes in potential market based on the characteristics of independent product and presents a two-stage method to figure out the sampling level. The impact analysis of the key factors on the sampling level shows that the increase of the external coefficient or internal coefficient has a negative influence on the sampling level. And the changing rate of the potential market has no significant influence on the sampling level whereas the repeat purchase has a positive one. Using logistic analysis and regression analysis, the global sensitivity analysis gives a whole analysis of the interaction of all parameters, which provides a two-stage method to estimate the impact of the relevant parameters in the case of inaccuracy of the parameters and to be able to construct a 95% confidence interval for the predicted sampling level. Finally, the paper provides the operational steps to improve the accuracy of the parameter estimation and an innovational way to estimate the sampling level. PMID:25821847
Directory of Open Access Journals (Sweden)
João Leonardo Fernandes Pires
2005-04-01
Full Text Available O objetivo deste trabalho foi estudar métodos para a estimativa do potencial de rendimento da soja durante a ontogenia. Os experimentos foram realizados em Eldorado do Sul, RS, durante as safras de 1996/1997, 1999/2000 e 2000/2001. Os tratamentos constaram de cinco cultivares de soja, FT-Saray, IAS 5, IAS 4, FT-Abyara e FEPAGRO RS-10. Cinco métodos foram utilizados para estimar o rendimento que seria obtido se todas as estruturas reprodutivas presentes no florescimento e no início do enchimento de grãos, produzissem grãos na maturação. O potencial de rendimento no florescimento e no enchimento de grãos, apresentou alta correlação com o número de flores e estruturas reprodutivas, respectivamente. Verificou-se, também, correspondência entre os métodos. Não houve, na maioria das vezes, correlações significativas entre o potencial, no florescimento e enchimento de grãos, e o rendimento de grãos na maturação. Os métodos estudados constituem ferramentas importantes para o manejo, quando utilizados para comparar o potencial de rendimento durante a ontogenia.The objective of this work was to study methods to estimate the soybean potential yield during ontogeny. The experiments were performed in Eldorado do Sul, RS, during the growing seasons of 1996/1997, 1999/2000 and 2000/2001. The treatments consisted of five soybean cultivars, FT-Saray, IAS 5, IAS 4, FT-Abyara and FEPAGRO RS-10. It was calculated the potential yield of each cultivar, by five methods, in order to estimate the yield that would be obtained if all the reproductive structures during flowering and beginning of pod filling produced grains at the maturity. Potential yield (during flowering and pod filling presented a high correlation with the number of flowers and reproductive structures, respectively. It was also found a correspondence among the methods. Most of the time, it did not occurred significant correlations between potential (during flowering and pod filling
Optimization of LDL targeted nanostructured lipid carriers of 5-FU by a full factorial design.
Andalib, Sare; Varshosaz, Jaleh; Hassanzadeh, Farshid; Sadeghi, Hojjat
2012-01-01
Nanostructured lipid carriers (NLC) are a mixture of solid and liquid lipids or oils as colloidal carrier systems that lead to an imperfect matrix structure with high ability for loading water soluble drugs. The aim of this study was to find the best proportion of liquid and solid lipids of different types for optimization of the production of LDL targeted NLCs used in carrying 5-Fu by the emulsification-solvent evaporation method. The influence of the lipid type, cholesterol or cholesteryl stearate for targeting LDL receptors, oil type (oleic acid or octanol), lipid and oil% on particle size, surface charge, drug loading efficiency, and drug released percent from the NLCs were studied by a full factorial design. The NLCs prepared by 54.5% cholesterol and 25% of oleic acid, showed optimum results with particle size of 105.8 nm, relatively high zeta potential of -25 mV, drug loading efficiency of 38% and release efficiency of about 40%. Scanning electron microscopy of nanoparticles confirmed the results of dynamic light scattering method used in measuring the particle size of NLCs. The optimization method by a full factorial statistical design is a useful optimization method for production of nanostructured lipid carriers.
International Nuclear Information System (INIS)
Yu, Shiwei; Zhang, Junjie; Zheng, Shuhong; Sun, Han
2015-01-01
This study aims to estimate carbon intensity abatement potential in China at the regional level by proposing a particle swarm optimization–genetic algorithm (PSO–GA) multivariate environmental learning curve estimation method. The model uses two independent variables, namely, per capita gross domestic product (GDP) and the proportion of the tertiary industry in GDP, to construct carbon intensity learning curves (CILCs), i.e., CO 2 emissions per unit of GDP, of 30 provinces in China. Instead of the traditional ordinary least squares (OLS) method, a PSO–GA intelligent optimization algorithm is used to optimize the coefficients of a learning curve. The carbon intensity abatement potentials of the 30 Chinese provinces are estimated via PSO–GA under the business-as-usual scenario. The estimation reveals the following results. (1) For most provinces, the abatement potentials from improving a unit of the proportion of the tertiary industry in GDP are higher than the potentials from raising a unit of per capita GDP. (2) The average potential of the 30 provinces in 2020 will be 37.6% based on the emission's level of 2005. The potentials of Jiangsu, Tianjin, Shandong, Beijing, and Heilongjiang are over 60%. Ningxia is the only province without intensity abatement potential. (3) The total carbon intensity in China weighted by the GDP shares of the 30 provinces will decline by 39.4% in 2020 compared with that in 2005. This intensity cannot achieve the 40%–45% carbon intensity reduction target set by the Chinese government. Additional mitigation policies should be developed to uncover the potentials of Ningxia and Inner Mongolia. In addition, the simulation accuracy of the CILCs optimized by PSO–GA is higher than that of the CILCs optimized by the traditional OLS method. - Highlights: • A PSO–GA-optimized multi-factor environmental learning curve method is proposed. • The carbon intensity abatement potentials of the 30 Chinese provinces are estimated by
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Xu Gui-Long
2011-12-01
Full Text Available Raspberry‐like SiO2 particles with a nano‐micro‐binary structure were prepared by a simple sol‐gel method using tetraethoxysilane (TEOS and methyltriethoxysilane (MTES as precursors. The chemical components and morphology of the SiO2 particles were characterized by Fourier transform infrared spectroscopy (FT‐IR and a Transmission electron microscope (TEM. The surface topography and wetting behaviour of the raspberry‐like SiO2 surface were observed with a Scanning electron microscope (SEM and studied by the water/oil contact angle (CA, respectively. The thermal stability of the prepared SiO2 particles was characterized by TGA analysis. The results show that the highly dispersed SiO2 particles initially prepared by the sol‐gel method turn into raspberry‐like particles with during the aging process. The raspberry‐like SiO2 particles show superhydrophobicity and superoleophilicity across a wide range of pH values. The SiO2 particles were thermally stable up to 475°C, while above this temperature the hydrophobicity decreases and finally becomes superhydrophobic when the temperature reaches 600°C. The raspberry‐like SiO2 particles which were prepared have potential applications in the fields of superhydrophobic surfaces, water‐oil separation, anti‐corrosion and fluid transportation.
Baraliya, Jagdish D.; Rakhashiya, Purvi M.; Patel, Pooja P.; Thaker, Vrinda S.; Joshi, Hiren H.
2017-05-01
In this study, novel multifunctional magnetic iron-based nanoparticles (CoFe2O4) coated with silica, silica-DEG (diethylene glycol), PEG (polyethylene glycol) were synthesized using Auto Combustion Method (ACM), Co-precipitation Method (COPM), Citrate Precursor Method (CPM), Flash Combustion Method (FCM). These spinel ferrite nanoparticles also contain very high antibacterial properties to fulfill the requirements of a drug delivery system so that the antibiotic concentration could be minimized. A potential delivery system could be based on a ferromagnetic fluid. The effects of various preparation methods on the physical properties of the nanoparticles were examined. The nanoparticles were also tested against four human pathogenic bacteria (Gram negative E.coli, P. aeruginosa, Gram positive S. aureus, S. pyogenus) and two fungi (C. albicans, A.niger). It was revealed that a nanoparticle has strong antibacterial activity as compared to antifungal. Further, Gram positive bacteria are more affected than Gram negative bacteria. It was also clear that different methods of coating have great influence on the antimicrobial properties. It was observed that these nanoparticles have significantly different but potentially very high antimicrobial activities against the tested organisms than found elsewhere by other nanoparticles on the same organisms.
Study on evaluation method for potential effect of natural phenomena on a HLW disposal system
International Nuclear Information System (INIS)
Kawamura, Makoto; Makino, Hitoshi; Umeda, Koji; Osawa, Hideaki; Seo, Toshihiro; Ishimaru, Tsuneaki
2005-01-01
Evaluation for the potential effect of natural phenomena on a HLW disposal system is an important issue in safety assessment. A scenario construction method for the effects on a HLW disposal system condition and performance has been developed for two purposes: the first being effective elicitation and organization of information from investigators of natural phenomena and performance assessor and the second being, maintenance of traceability of scenario construction processes with suitable records. In this method, a series of works to construct scenarios is divided into pieces to facilitate and to elicit the features of potential effect of natural phenomena on a HLW disposal system and is organized to create reasonable scenarios with consistency, traceability and adequate conservativeness within realistic view. (author)
International Nuclear Information System (INIS)
Yasi, J A; Nogaret, T; Curtin, W A; Trinkle, D R; Qi, Y; Hector, L G Jr
2009-01-01
The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ab initio calculations predict that the basal plane dislocations dissociate into partials split by 16.7 Å (edge) and 6.3 Å (screw), as compared with 14.3 Å and 12.7 Å (Sun and Liu edge), and 6.3 Å and 1.4 Å (Sun and Liu screw), with the Liu screw dislocation being metastable. In the prism plane, the screw and edge cores are compact and the edge core structures are all similar, while ab initio does not predict a stable prismatic screw in stress-free conditions. These results are qualitatively understood through an examination of the gamma surfaces for interplanar sliding on the basal and prism planes. The Peierls stresses at T = 0 K for basal slip are a few megapascals for the Sun potential, in agreement with experiments, but are ten times larger for the Liu potential. The Peierls stresses for prism slip are 10–40 MPa for both potentials. Overall, the dislocation core structures from ab initio are well represented by the Sun potential in all cases while the Liu potential shows some notable differences. These results suggest that the Sun potential is preferable for studying other dislocations in Mg, particularly the (c + a) dislocations, for which the core structures are much larger and not accessible by ab initio methods
Directory of Open Access Journals (Sweden)
Ahmed F Hawwa
Full Text Available Development and validation of a selective and sensitive LCMS method for the determination of methotrexate polyglutamates in dried blood spots (DBS.DBS samples [spiked or patient samples] were prepared by applying blood to Guthrie cards which was then dried at room temperature. The method utilised 6-mm disks punched from the DBS samples (equivalent to approximately 12 µl of whole blood. The simple treatment procedure was based on protein precipitation using perchloric acid followed by solid phase extraction using MAX cartridges. The extracted sample was chromatographed using a reversed phase system involving an Atlantis T3-C18 column (3 µm, 2.1 × 150 mm preceded by Atlantis guard column of matching chemistry. Analytes were subjected to LCMS analysis using positive electrospray ionization.The method was linear over the range 5-400 nmol/L. The limits of detection and quantification were 1.6 and 5 nmol/L for individual polyglutamates and 1.5 and 4.5 nmol/L for total polyglutamates, respectively. The method has been applied successfully to the determination of DBS finger-prick samples from 47 paediatric patients and results confirmed with concentrations measured in matched RBC samples using conventional HPLC-UV technique.The methodology has a potential for application in a range of clinical studies (e.g. pharmacokinetic evaluations or medication adherence assessment since it is minimally invasive and easy to perform, potentially allowing parents to take blood samples at home. The feasibility of using DBS sampling can be of major value for future clinical trials or clinical care in paediatric rheumatology.
DEFF Research Database (Denmark)
Kvisgaard, Lise Kirstine; Hjulsager, Charlotte Kristiane; Fahnøe, Ulrik
2013-01-01
. In the present study, fast and robust methods for long range RT-PCR amplification and subsequent next generation sequencing (NGS) were developed and validated on nine Type 1 and nine Type 2 PRRSV viruses. The methods generated robust and reliable sequences both on primary material and cell culture adapted...... viruses and the protocols performed well on all three NGS platforms tested (Roche 454 FLX, Illumina HiSeq2000, and Ion Torrent PGM™ Sequencer). These methods will greatly facilitate the generation of more full genome PRRSV sequences globally....
An Improved Topology-Potential-Based Community Detection Algorithm for Complex Network
Directory of Open Access Journals (Sweden)
Zhixiao Wang
2014-01-01
Full Text Available Topology potential theory is a new community detection theory on complex network, which divides a network into communities by spreading outward from each local maximum potential node. At present, almost all topology-potential-based community detection methods ignore node difference and assume that all nodes have the same mass. This hypothesis leads to inaccuracy of topology potential calculation and then decreases the precision of community detection. Inspired by the idea of PageRank algorithm, this paper puts forward a novel mass calculation method for complex network nodes. A node’s mass obtained by our method can effectively reflect its importance and influence in complex network. The more important the node is, the bigger its mass is. Simulation experiment results showed that, after taking node mass into consideration, the topology potential of node is more accurate, the distribution of topology potential is more reasonable, and the results of community detection are more precise.
Li Yuting; Gan Fangji; Wan Zhengjun; Liao Junbi; Li Wenqiang
2015-01-01
Potential drop techniques are of two types: the direct current potential drop (DCPD) technique and alternating current potential drop (ACPD) technique, and both of them are used in nondestructive testing. ACPD, as a kind of valid method in sizing metal cracks, has been applied to evaluate metal structures. However, our review of most available approaches revealed that some improvements can be done in measuring depth of metal bottom crack by means of ACPD, such as accuracy and sensitivity of s...
THE INTEGRATION AND INVESTMENT POTENTIAL OF BRICS
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Sidorova E. A.
2016-06-01
Full Text Available In the modern global economy international integration associations are full subjects of it. However, the changing world is changing the integration inquiry: there is the transformation of the integration processes because of globalization. A key principle of the integration process is to accelerate the economic development of the system and its individual composes through the implementation of the integration potential. In this regard, the article researches the integration potential of BRICS (an informal association consists of Brazil, Russia, India, China and South Africa as a significant subject of the world economy, including it analyzes trade flows of these countries using the index method. Moreover, it researches the investment potential of BRICS as the part of the integration potential. Finally, it focuses on the association institutionalization in the monetary sphere. Research has shown that the integration potential of BRICS opens new prospects for cooperation and development of the member countries. At the same time the creation of new financial institutions in the framework of the association (in particular, the New Development Bank and the Contingent Reserve Arrangement can help to strengthen the cooperation among the countries and to promote more representative global governance.
International Nuclear Information System (INIS)
Poursina, Mohammad; Anderson, Kurt S.
2014-01-01
This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method
Poursina, Mohammad; Anderson, Kurt S.
2014-08-01
This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.
Defining clogging potential for permeable concrete.
Kia, Alalea; Wong, Hong S; Cheeseman, Christopher R
2018-08-15
Permeable concrete is used to reduce urban flooding as it allows water to flow through normally impermeable infrastructure. It is prone to clogging by particulate matter and predicting the long-term performance of permeable concrete is challenging as there is currently no reliable means of characterising clogging potential. This paper reports on the performance of a range of laboratory-prepared and commercial permeable concretes, close packed glass spheres and aggregate particles of varying size, exposed to different clogging methods to understand this phenomena. New methods were developed to study clogging and define clogging potential. The tests involved applying flowing water containing sand and/or clay in cycles, and measuring the change in permeability. Substantial permeability reductions were observed in all samples, particularly when exposed to sand and clay simultaneously. Three methods were used to define clogging potential based on measuring the initial permeability decay, half-life cycle and number of cycles to full clogging. We show for the first time strong linear correlations between these parameters for a wide range of samples, indicating their use for service-life prediction. Copyright © 2018 Elsevier Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)
2016-06-28
Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.
Choi, Yun Seok
2017-05-26
Full waveform inversion (FWI) using an energy-based objective function has the potential to provide long wavelength model information even without low frequency in the data. However, without the back-propagation method (adjoint-state method), its implementation is impractical for the model size of general seismic survey. We derive the gradient of the energy-based objective function using the back-propagation method to make its FWI feasible. We also raise the energy signal to the power of a small positive number to properly handle the energy signal imbalance as a function of offset. Examples demonstrate that the proposed FWI algorithm provides a convergent long wavelength structure model even without low-frequency information, which can be used as a good starting model for the subsequent conventional FWI.
Thaokar, Chandrajit; Rossi, Michael R; Rabin, Yoed
2016-02-01
The current study aims at developing computational tools in order to gain information about the thermal history in areas invisible to ultrasound imaging during cryosurgery. This invisibility results from the high absorption rate of the ultrasound energy by the frozen region, which leads to an apparent opacity in the cryotreated area and a shadow behind it. A proof-of-concept for freezing-front estimation is demonstrated in the current study, using the new potential-field analogy method (PFAM). This method is further integrated with a recently developed temperature-field reconstruction method (TFRM) to estimate the temperature distribution within the frozen region. This study uses prostate cryosurgery as a developmental model and trans-rectal ultrasound imaging as a choice of practice. Results of this study indicate that the proposed PFAM is a viable and computationally inexpensive solution to estimate the extent of freezing in the acoustic shadow region. Comparison of PFAM estimations and experimental data shows an average mismatch of less than 2 mm in freezing-front location, which is comparable to the uncertainty in ultrasound imaging. Comparison of the integrated PFAM + TFRM scheme with a full-scale finite-elements analysis (FEA) indicates an average mismatch of 0.9 mm for the freezing front location and 0.1 mm for the lethal temperature isotherm of -45 °C. Comparison of the integrated PFAM + TFRM scheme with experimental temperature measurements show a difference in the range of 2 °C and 6 °C for selected points of measurement. Results of this study demonstrate the integrated PFAM + TFRM scheme as a viable and computationally inexpensive means to gain information about the thermal history in the frozen region during ultrasound-monitored cryosurgery. Copyright © 2015 Elsevier Inc. All rights reserved.
ADVERGAMES: CHARACTERISTICS, LIMITATIONS AND POTENTIAL
Directory of Open Access Journals (Sweden)
Gurau Calin
2010-07-01
Full Text Available Advergames represent a new advertising concept that uses Internet technology to implement viral marketing campaigns. Despite the potential of this interactive advertising method, very few academic studies have been initiated to investigate the characteristics of advergames, and their influence on consumers’ perceptions and behaviour. Using secondary data, this paper attempts to evaluate the characteristics of effective advergames, and to analyse the effect of advergames on players’ perceptions and behaviour.
Orbital correlation effects. II. Potential curve and ionization potential of boron hydride
International Nuclear Information System (INIS)
Mehler, E.L.; Van der Vele, G.A.; Nieuwpoort, W.C.
1975-01-01
With the help of the independent pair-potential approximation (IPPA) the valence-shell correlation effects in BH have been calculated at nine internuclear separations. The results are compared with several other methods, including the coupled electron pair approximation (CEPA) and a full configuration interaction expansion. The stability of the IPPA against a unitary transformation of the occupied orbitals has also been investigated, and it is shown that the IPPA is nearly invariant against such transformations. The Dunham procedure has been applied to the results, and the spectroscopic constants obtained from the various approximations are compared. It is furthermore demonstrated that many of the defects present in the Hartree--Fock part of the potential curve and arising from the use of medium-quality basis sets can be eliminated by combining the correlation results with Hartree--Fock results from good-quality basis sets and reapplying the Dunham procedure. Finally the IPPA has been applied to BH + , and the first vertical ionization potential of BH was determined
Heimovaara, T.J.; Bun, A.; Van Turnhout, A.G.
2015-01-01
In order to develop novel approaches for reducing the after-care of Municipal Solid Waste (MSW) sanitary landfills methods are required with which we can quantify the emission potential present in waste bodies. Currently full-scale experiments are being prepared at three Dutch landfills based on
A scoping review of the potential for chart stimulated recall as a clinical research method.
Sinnott, Carol; Kelly, Martina A; Bradley, Colin P
2017-08-22
Chart-stimulated recall (CSR) is a case-based interviewing technique, which is used in the assessment of clinical decision-making in medical education and professional certification. Increasingly, clinical decision-making is a concern for clinical research in primary care. In this study, we review the prior application and utility of CSR as a technique for research interviews in primary care. Following Arksey & O'Malley's method for scoping reviews, we searched seven databases, grey literature, reference lists, and contacted experts in the field. We excluded studies on medical education or competence assessment. Retrieved citations were screened by one reviewer and full texts were ordered for all potentially relevant abstracts. Two researchers independently reviewed full texts and performed data extraction and quality appraisal if inclusion criteria were met. Data were collated and summarised using a published framework on the reporting of qualitative interview techniques, which was chosen a priori. The preferred reporting items for systematic reviews and meta-analyses (PRISMA) guidelines informed the review report. From an initial list of 789 citations, eight studies using CSR in research interviews were included in the review: six from North America, one from the Netherlands, and one from Ireland. The most common purpose of included studies was to examine the influence of guidelines on physicians' decisions. The number of interviewees ranged from seven to twenty nine, while the number of charts discussed per interview ranged from one to twelve. CSR gave insights into physicians' reasoning for actions taken or not taken; the unrecorded social and clinical influences on decisions; and discrepancies between physicians' real and perceived practice. Ethical concerns and the training and influence of the researcher were poorly discussed in most of the studies. Potential pitfalls included the risk of recall, selection and observation biases. Despite the proven validity
An auto-triggered anode potential lowering method on increase of after-pulses in a GM-counter
International Nuclear Information System (INIS)
Igarashi, Ryuji; Narita, Yuichi
1982-01-01
The number of after-pulses generated in an organic quenching GM-counter depends on the pulsed radiation intensity, and it can be usable for the intensity measurement. The increase of the number of after-pulse occurrence (occurring rate) per one exposure to pulsed radiation improves the efficiency in intensity measurement, and is effective to the measurement in low intensity region. The attempt to increase the number of after-pulse factors, to hold those in a GM-counter for more than the dead time and further to improve the after-pulse yield is the presently reported auto-triggered anode potential lowering method. In this report, the experimental apparatus and its procedure are described, and the experimental results about the dependence of after-pulse occurring rate are described on the anode potential lowering duration, on the lowered anode potential, on the high anode potential, and on the intensity of pulsed X-ray. The after-pulse occurring rate by this method showed the dependence on radiation intensity in the range from 4.5 x 10 -4 to 1.1 x 10 -2 mu R/burst, and the occurrence rate can be increased up to about 40 times as much as the mode to lower anode potential only during exposure in this range. (Wakatsuki, Y.)
American Society for Testing and Materials. Philadelphia
2008-01-01
1.1 This test method covers a procedure for conducting anodic polarization studies to determine the crevice repassivation potential for corrosion–resistant alloys. The concept of the repassivation potential is similar to that of the protection potential given in Reference Test Method G 5. 1.2 The test method consists in applying successively potentiodynamic, galvanostatic, and potentiostatic treatments for the initial formation and afterward repassivation of crevice corrosion. 1.3 This test method is a complement to Test Method G 61. 1.4 The values stated in SI units are to be regarded as the standard. The values given in parentheses are for information only. 1.5 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.
Directory of Open Access Journals (Sweden)
T. Satyanarayana Raju
2012-08-01
Full Text Available Although a number of methods are available for evaluating Linezolid and its possible impurities, a common method for separation if its potential impurities, degradants and enantiomer in a single method with good efficiency remain unavailable. With the objective of developing an advanced method with shorter runtimes, a simple, precise, accurate stability-indicating LC method was developed for the determination of purity of Linezolid drug substance and drug products in bulk samples and pharmaceutical dosage forms in the presence of its impurities and degradation products. This method is capable of separating all the related substances of Linezolid along with the chiral impurity. This method can also be used for the estimation of assay of Linezolid in drug substance as well as in drug product. The method was developed using Chiralpak IA (250Â mmÃ4.6Â mm, 5Â Î¼m column. A mixture of acetonitrile, ethanol, n-butyl amine and trifluoro acetic acid in 96:4:0.10:0.16 (v/v/v/v ratio was used as a mobile phase. The eluted compounds were monitored at 254Â nm. Linezolid was subjected to the stress conditions of oxidative, acid, base, hydrolytic, thermal and photolytic degradation. The degradation products were well resolved from main peak and its impurities, proving the stability-indicating power of the method. The developed method was validated as per International Conference on Harmonization (ICH guidelines with respect to specificity, limit of detection, limit of quantification, precision, linearity, accuracy, robustness and system suitability. Keywords: HPLC, Linezolid, Validation, Polar organic mode, Stability-indicating
Directory of Open Access Journals (Sweden)
Lei Zhao
2015-09-01
Full Text Available Magnetic components are important parts of the phase shifted full bridge (PSFB converter. During the dead-time of switches located in the same leg, the converter can achieve zero-voltage-switching (ZVS by using the energies stored in magnetic components to discharge or charge the output capacitances of switches. Dead-time is usually calculated under a given set of pre-defined load condition which results in that the available energies are insufficient and ZVS capability is lost at light loads. In this paper, the PSFB converter is controlled by variable dead-time method and thus full advantage can be taken of the energies stored in magnetic components. Considering that dead-time has a great effect on ZVS, the relationship between available energies and magnetic component values is formulated by analyzing the equivalent circuits during dead-time intervals. Magnetic component values are chosen based on such relationship. The proposed choice procedure can make the available energies greater than the required energies for ZVS operation over a wide range of load conditions. Moreover, the burst mode control is adopted in order to reduce the standby power loss. Experimental results coincide with the theoretical analysis. The proposed method is a simple and practical solution to extend the ZVS range.
International Nuclear Information System (INIS)
Toniolo, A.; Ciminelli, C.; Persico, M.; Martinez, T.J.
2005-01-01
We have studied the cis→trans and trans→cis photoisomerization of azobenzene after n→π* excitation using the full multiple spawning (FMS) method for nonadiabatic wave-packet dynamics with potential-energy surfaces and couplings determined 'on the fly' from a reparametrized multiconfigurational semiempirical method. We compare the FMS results with a previous direct dynamics treatment using the same potential-energy surfaces and couplings, but with the nonadiabatic dynamics modeled using a semiclassical surface hopping (SH) method. We concentrate on the dynamical effects that determine the photoisomerization quantum yields, namely, the rate of radiationless electronic relaxation and the character of motion along the reaction coordinate. The quantal and semiclassical results are in good general agreement, confirming our previous analysis of the photodynamics. The SH method slightly overestimates the rate of excited state decay, leading in this case to lower quantum yields
Variance of a potential of mean force obtained using the weighted histogram analysis method.
Cukier, Robert I
2013-11-27
A potential of mean force (PMF) that provides the free energy of a thermally driven system along some chosen reaction coordinate (RC) is a useful descriptor of systems characterized by complex, high dimensional potential energy surfaces. Umbrella sampling window simulations use potential energy restraints to provide more uniform sampling along a RC so that potential energy barriers that would otherwise make equilibrium sampling computationally difficult can be overcome. Combining the results from the different biased window trajectories can be accomplished using the Weighted Histogram Analysis Method (WHAM). Here, we provide an analysis of the variance of a PMF along the reaction coordinate. We assume that the potential restraints used for each window lead to Gaussian distributions for the window reaction coordinate densities and that the data sampling in each window is from an equilibrium ensemble sampled so that successive points are statistically independent. Also, we assume that neighbor window densities overlap, as required in WHAM, and that further-than-neighbor window density overlap is negligible. Then, an analytic expression for the variance of the PMF along the reaction coordinate at a desired level of spatial resolution can be generated. The variance separates into a sum over all windows with two kinds of contributions: One from the variance of the biased window density normalized by the total biased window density and the other from the variance of the local (for each window's coordinate range) PMF. Based on the desired spatial resolution of the PMF, the former variance can be minimized relative to that from the latter. The method is applied to a model system that has features of a complex energy landscape evocative of a protein with two conformational states separated by a free energy barrier along a collective reaction coordinate. The variance can be constructed from data that is already available from the WHAM PMF construction.
Directory of Open Access Journals (Sweden)
Koichi Narahara
2012-01-01
Full Text Available Nonlinear transmission lines, which define transmission lines periodically loaded with nonlinear devices such as varactors, diodes, and transistors, are modeled in the framework of finite-difference time-domain (FDTD method. Originally, some root-finding routine is needed to evaluate the contributions of nonlinear device currents appropriately to the temporally advanced electrical fields. Arbitrary nonlinear transmission lines contain large amount of nonlinear devices; therefore, it costs too much time to complete calculations. To reduce the calculation time, we recently developed a simple model of diodes to eliminate root-finding routines in an FDTD solver. Approximating the diode current-voltage relation by a piecewise-linear function, an extended Ampere's law is solved in a closed form for the time-advanced electrical fields. In this paper, we newly develop an FDTD model of field-effect transistors (FETs, together with several numerical examples that demonstrate pulse-shortening phenomena in a traveling-wave FET.
Monitoring underground migration of sequestered CO2 using self-potential methods
Ishido, T.; Pritchett, J.; Tosha, T.; Nishi, Y.; Nakanishi, S.
2013-12-01
An appropriate monitoring program is indispensable for an individual geologic storage project to aid in answering various operational questions by detecting changes within the reservoir and to provide early warning of potential CO2 leakage through the caprock. Such a program is also essential to reduce uncertainties associated with reservoir parameters and to improve the predictive capability of reservoir models. Repeat geophysical measurements performed at the earth surface show particular promise for monitoring large subsurface volumes. To appraise the utility of geophysical techniques, Ishido et al. carried out numerical simulations of an aquifer system underlying a portion of Tokyo Bay and calculated the temporal changes in geophysical observables caused by changing underground conditions as computed by reservoir simulation (Energy Procedia, 2011). They used 'geophysical postprocessors' to calculate the resulting temporal changes in the earth-surface distributions of microgravity, self-potential (SP), apparent resistivity (from MT surveys) and seismic observables. The applicability of any particular method is likely to be highly site-specific, but these calculations indicate that none of these techniques should be ruled out altogether. Some survey techniques (gravity, MT resistivity) appear to be suitable for characterizing long-term changes, whereas others (seismic reflection, SP) are quite responsive to short term disturbances. The self-potential postprocessor calculates changes in subsurface electrical potential induced by pressure disturbances through electrokinetic coupling (Ishido & Pritchett, JGR 1999). In addition to electrokinetic coupling, SP anomalies may be generated by various other mechanisms such as thermoelectric coupling, electrochemical diffusion potential, etc. In particular, SP anomalies of negative polarity, which are frequently observed near wells, appear to be caused by an underground electrochemical mechanism similar to a galvanic cell
International Nuclear Information System (INIS)
Bilej, D.V.; Fridman, N.A.; Kolykhanov, V.N.; Skalozubov, V.I.
2004-01-01
This article generalises the basic results of a long-term teamwork with respect to a scientific and technical substantiation of perfection of the regulations of safe operation power units with VVER. This perfection is concerning a periodicity and volumes of tests of safety systems when a reactor works at full power. The article shows that the application of the probabilistic approaches connected to minimisation of a risk criterion function is an effective methodical base for the optimisation. For certain safety systems of serial power units with VVER 1000 the results of calculated substantiations are presented
International Nuclear Information System (INIS)
Kolev, B.
2006-01-01
Four in situ methods for potential and actual evapotranspiration determining were compared: neutron gauge, tensiometers, gypsum blocks and lysimeters. The actual and potential evapotranspiration were calculated by water balance equation and by using a simulation model for their determination. The aim of this study was mainly pointed on calculations of water use efficiency and transpiration coefficient in potential production situation. This makes possible to choose the best way for water consumption optimization for a given crop. The final results find with the best of the methods could be used for applying the principles of sustainable agricultural production in random object of Bulgarian agricultural area
How Full is Full Employment? : How Tools and Not Theory Explained Full Employment
Rodenburg, P.
2016-01-01
The post-war debate on full employment policy was blurred and unclear since the concept of full employment itself was theoretically unclear and un-operational. Unable to theoretically determine the unemployment level of full employment, economists tried to find more empirically based ways to
Directory of Open Access Journals (Sweden)
Arne Van Londersele
2017-01-01
Full Text Available Graphene-based electrical components are inherently multiscale, which poses a real challenge for finite-difference time-domain (FDTD solvers due to the stringent time step upper bound. Here, a unidirectionally collocated hybrid implicit-explicit (UCHIE FDTD method is put forward that exploits the planar structure of graphene to increase the time step by implicitizing the critical dimension. The method replaces the traditional Yee discretization by a partially collocated scheme that allows a more accurate numerical description of the material boundaries. Moreover, the UCHIE-FDTD method preserves second-order accuracy even for nonuniform discretization in the direction of collocation. The auxiliary differential equation (ADE approach is used to implement the graphene sheet as a dispersive Drude medium. The finite grid is terminated by a uniaxial perfectly matched layer (UPML to permit open-space simulations. Special care is taken to elaborate on the efficient implementation of the implicit update equations. The UCHIE-FDTD method is validated by computing the shielding effectiveness of a typical graphene sheet.
International Nuclear Information System (INIS)
Andriessen, J.; Dorenbos, P.; Eijk, C.W.E van
2002-01-01
The centroid shifts of the 5d level of Ce 3+ in BaF 2 , LaAlO 3 and LaCl 3 have been calculated using the ionic cluster approach. By applying configuration interaction as extension of the basic HF-LCAO approach the dynamical polarization contribution to the centroid shift was calculated. This was found to be only successful if basis sets are used optimized for polarization of the anions
BEAVRS full core burnup calculation in hot full power condition by RMC code
International Nuclear Information System (INIS)
Liu, Shichang; Liang, Jingang; Wu, Qu; Guo, JuanJuan; Huang, Shanfang; Tang, Xiao; Li, Zeguang; Wang, Kan
2017-01-01
Highlights: • TMS and thermal scattering interpolation were developed to treat cross sections OTF. • Hybrid coupling system was developed for HFP burnup calculation of BEAVRS benchmark. • Domain decomposition was applied to handle memory problem of full core burnup. • Critical boron concentration with burnup by RMC agrees with the benchmark results. • RMC is capable of multi-physics coupling for simulations of nuclear reactors in HFP. - Abstract: Monte Carlo method can provide high fidelity neutronics analysis of different types of nuclear reactors, owing to its advantages of the flexible geometry modeling and the use of continuous-energy nuclear cross sections. However, nuclear reactors are complex systems with multi-physics interacting and coupling. MC codes can couple with depletion solver and thermal-hydraulics (T/H) codes simultaneously for the “transport-burnup-thermal-hydraulics” coupling calculations. MIT BEAVRS is a typical “transport-burnup-thermal-hydraulics” coupling benchmark. In this paper, RMC was coupled with sub-channel code COBRA, equipped with on-the-fly temperature-dependent cross section treatment and large-scale detailed burnup calculation based on domain decomposition. Then RMC was applied to the full core burnup calculations of BEAVRS benchmark in hot full power (HFP) condition. The numerical tests show that domain decomposition method can achieve the consistent results compared with original version of RMC while enlarging the computational burnup regions. The results of HFP by RMC agree well with the reference values of BEAVRS benchmark and also agree well with those of MC21. This work proves the feasibility and accuracy of RMC in multi-physics coupling and lifecycle simulations of nuclear reactors.
Sunwoo, Y.; Kim, Y. J.; Kim, D.; Park, J. E.; Hong, K. H.
2016-12-01
Many volcanos are located within 1,500 km of Korea which implies that a potential disaster is always possible. Several eruption precursors were observed rather recently at Mt. Baekdu, which has sparked intensive research on volcanic disasters in Korea. For assessment of potential volcanic hazard in Korea, we developed classification method of volcanic eruption dates using the Hybrid Single-Particle Lagrangian Integrated Trajectory model (HYSPLIT-4) regarding air quality impact. And, we conducted 3 dimensional chemistry transport modeling for selected eruption dates. WRF-ARW(version 3.6.1) meteorological modeling was employed for high resolution HYSPLIT input meteorological data,. The modeling domain covers Northeast Asia including Korea, Japan, east China, and part of Russia. Forward trajectories were calculated every 3 hours for 1 year (2010) and the trajectories were initiated from 3 volcanoes, Mt. Baekdu, Mt. Aso, and Mt. Tarumae. Selected eruption dates were classified into 5 classes using 4 parameters, PBL, trajectory retention time, initial trajectory altitude and exposed population. The number of significant days for volcanic eruption impact were 7 for Mt. Baekdu (spring and fall), 7 for Mt. Aso (summer), 1 for Mt. Tarumae (spring), and these were classified as class A, with the highest risk of incurring severe air pollution episodes in the receptor area. In addition, we analyzed the spatio-temporal distributions of these trajectories in the receptor area to help determine the period and domain of the volcanic eruption 3 dimensional chemistry transport modeling. Using class A eruption dates, we conducted CMAQ(v5.0.2) modeling for calculate full chemical reactions of volcanic gases and ashes in troposphere.
Self-consistent studies of magnetic thin film Ni (001)
International Nuclear Information System (INIS)
Wang, C.S.; Freeman, A.J.
1979-01-01
Advances in experimental methods for studying surface phenomena have provided the stimulus to develop theoretical methods capable of interpreting this wealth of new information. Of particular interest have been the relative roles of bulk and surface contributions since in several important cases agreement between experiment and bulk self-consistent (SC) calculations within the local spin density functional formalism (LSDF) is lacking. We discuss our recent extension of the (LSDF) approach to the study of thin films (slabs) and the role of surface effects on magnetic properties. Results are described for Ni (001) films using our new SC numerical basis set LCAO method. Self-consistency within the superposition of overlapping spherical atomic charge density model is obtained iteratively with the atomic configuration as the adjustable parameter. Results are presented for the electronic charge densities and local density of states. The origin and role of (magnetic) surface states is discussed by comparison with results of earlier bulk calculations
Transport of momentum in full f gyrokinetics
International Nuclear Information System (INIS)
Parra, Felix I.; Catto, Peter J.
2010-01-01
Full f electrostatic gyrokinetic formulations employ two gyrokinetic equations, one for ions and the other for electrons, and quasineutrality to obtain the ion and electron distribution functions and the electrostatic potential. We demonstrate with several examples that the long wavelength radial electric field obtained with full f approaches is extremely sensitive to errors in the ion and electron density since small deviations in density give rise to large, nonphysical deviations in the conservation of toroidal angular momentum. For typical tokamak values, a relative error of 10 -7 in the ion or electron densities is enough to obtain the incorrect toroidal rotation. Based on the insights gained with the examples considered, three simple tests to check transport of toroidal angular momentum in full f simulations are proposed.
Metasynthesis findings: potential versus reality.
Finfgeld-Connett, Deborah
2014-11-01
Early on, qualitative researchers predicted that metasynthesis research had the potential to significantly push knowledge development forward. More recently, scholars have questioned whether this is actually occurring. To examine this concern, a randomly selected sample of metasynthesis articles was systematically reviewed to identify the types of findings that have been produced. Based on this systematic examination, it appears that findings from metasynthesis investigations might not be reaching their full potential. Metasynthesis investigations frequently result in isolated findings rather than findings in relationship, and opportunities to generate research hypotheses and theoretical models are not always fully realized. With this in mind, methods for moving metasynthesis findings into relationship are discussed. © The Author(s) 2014.
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
DEFF Research Database (Denmark)
Lysgaard, Steen; Mýrdal, Jón Steinar Garðarsson; Hansen, Heine Anton
2015-01-01
Using a DFT-based genetic algorithm (GA) approach, we have determined the most stable structure and stoichiometry of a 309-atom icosahedral AuCu nanoalloy, for potential use as an electrocatalyst for CO2 reduction. The identified core–shell nano-particle consists of a copper core interspersed....... This shows that the mixed Cu135@Au174 core–shell nanoalloy has a similar adsorption energy, for the most favorable site, as a pure gold nano-particle. Cu, however, has the effect of stabilizing the icosahedral structure because Au particles are easily distorted when adding adsorbates....... that it is possible to use the LCAO mode to obtain a realistic estimate of the molecular chemisorption energy for systems where the computation in normal grid mode is not computationally feasible. These corrections are employed when calculating adsorption energies on the Cu, Au and most stable mixed particles...
Standard test method for measurement of oxidation-reduction potential (ORP) of soil
American Society for Testing and Materials. Philadelphia
2009-01-01
1.1 This test method covers a procedure and related test equipment for measuring oxidation-reduction potential (ORP) of soil samples removed from the ground. 1.2 The procedure in Section 9 is appropriate for field and laboratory measurements. 1.3 Accurate measurement of oxidation-reduction potential aids in the analysis of soil corrosivity and its impact on buried metallic structure corrosion rates. 1.4 The values stated in inch-pound units are to be regarded as standard. The values given in parentheses are mathematical conversions to SI units that are provided for information only and are not considered standard. 1.5 This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.
Potentials and limits of modern tomographic methods (CT, MR, PET) in molecular imaging
International Nuclear Information System (INIS)
Hentschel, M.; Paul, D.; Moser, E.; Brink, I.
2007-01-01
The present survey gives an introduction into the basics of computed tomography, magnetic resonance tomography and positron emission tomography. The current potentials of these methods in relation to their temporal, spatial and contrast resolutions as well as their sensitivities within clinical routine and experimental studies (in vitro, ex vivo) will be presented. Computed tomography constitutes the anatomical reference method with well defined contrast, high spatial resolution but low sensitivity (10 -2 mol/l) for functional and molecular imaging. Magnetic resonance tomography represents the anatomical method for research with variable tissue contrast, physiological image information, highest spatial resolution but moderate sensitivity (10 -3 -10 -5 mol/l) for functional and molecular imaging. Positron emission tomography offers good suitability for molecular imaging due to highest sensitivity (10 -11 -10 -12 mol/l). However, the spatial resolution of positron emission tomography is low. (orig.)
International Nuclear Information System (INIS)
Geng, Zhiqiang; Gao, Huachao; Wang, Yanqing; Han, Yongming; Zhu, Qunxiong
2017-01-01
Highlights: • The integrated framework that combines IDA with energy-saving potential method is proposed. • Energy saving analysis and management framework of complex chemical processes is obtained. • This proposed method is efficient in energy optimization and carbon emissions of complex chemical processes. - Abstract: Energy saving and management of complex chemical processes play a crucial role in the sustainable development procedure. In order to analyze the effect of the technology, management level, and production structure having on energy efficiency and energy saving potential, this paper proposed a novel integrated framework that combines index decomposition analysis (IDA) with energy saving potential method. The IDA method can obtain the level of energy activity, energy hierarchy and energy intensity effectively based on data-drive to reflect the impact of energy usage. The energy saving potential method can verify the correctness of the improvement direction proposed by the IDA method. Meanwhile, energy efficiency improvement, energy consumption reduction and energy savings can be visually discovered by the proposed framework. The demonstration analysis of ethylene production has verified the practicality of the proposed method. Moreover, we can obtain the corresponding improvement for the ethylene production based on the demonstration analysis. The energy efficiency index and the energy saving potential of these worst months can be increased by 6.7% and 7.4%, respectively. And the carbon emissions can be reduced by 7.4–8.2%.
Directory of Open Access Journals (Sweden)
Andrzej Marcinkiewicz
2017-02-01
Full Text Available Background: Mandatory medical reports can be used to evaluate the scope of activity of occupational health services (OHS, including the number and kind of services. Material and Methods: The analysis comprised data for the period 1997–2014, derived from mandatory reports MZ-35A submitted by OHS units. Results: During the analyzed period the number of occupational medicine physicians decreased from 8507 to 6741, while the number of OHS units – responsible for prophylactic care – increased from 4967 to 6261. In the years under report 3,961 million mandatory health check-ups were performed, of which 99.3% resulted in issuing fitness for work certificates. Pre-employment examinations made 38.8%, while periodical ones – 52.8% and control ones – 6.7% of all check-ups. Moreover, 336 700 examinations of apprentices, students, vocational courses attendants and Ph.D. students were performed to evaluate any contradictions for vocational training. In 2014, there were 1871 workers provided with preventive care per 1 occupational physician. It was estimated that despite legal obligation, only 22.2% of employers had signed agreements with OHS units. Conclusions: The analysis of the number and kind of services provided by OHS units revealed high but not fully exploited potential for efficient prophylaxis of both directly occupational work-related and indirectly work-exacerbated diseases. Med Pr 2017;68(1:105–119
International Nuclear Information System (INIS)
Li, Longqiu; Xu, Ming; Song, Wenping; Ovcharenko, Andrey; Zhang, Guangyu; Jia, Ding
2013-01-01
Empirical potentials have a strong effect on the hybridization and structure of amorphous carbon and are of great importance in molecular dynamics (MD) simulations. In this work, amorphous carbon at densities ranging from 2.0 to 3.2 g/cm 3 was modeled by a liquid quenching method using Tersoff, 2nd REBO, and ReaxFF empirical potentials. The hybridization, structure and radial distribution function G(r) of carbon atoms were analyzed as a function of the three potentials mentioned above. The ReaxFF potential is capable to model the change of the structure of amorphous carbon and MD results are in a good agreement with experimental results and density function theory (DFT) at low density of 2.6 g/cm 3 and below. The 2nd REBO potential can be used when amorphous carbon has a very low density of 2.4 g/cm 3 and below. Considering the computational efficiency, the Tersoff potential is recommended to model amorphous carbon at a high density of 2.6 g/cm 3 and above. In addition, the influence of the quenching time on the hybridization content obtained with the three potentials is discussed.
Li, Xiaofang; Zhu, Yong-Guan; Shaban, Babak; Bruxner, Timothy J. C.; Bond, Philip L.; Huang, Longbin
2015-01-01
Characterizing the genetic diversity of microbial copper (Cu) resistance at the community level remains challenging, mainly due to the polymorphism of the core functional gene copA. In this study, a local BLASTN method using a copA database built in this study was developed to recover full-length putative copA sequences from an assembled tailings metagenome; these sequences were then screened for potentially functioning CopA using conserved metal-binding motifs, inferred by evolutionary trace analysis of CopA sequences from known Cu resistant microorganisms. In total, 99 putative copA sequences were recovered from the tailings metagenome, out of which 70 were found with high potential to be functioning in Cu resistance. Phylogenetic analysis of selected copA sequences detected in the tailings metagenome showed that topology of the copA phylogeny is largely congruent with that of the 16S-based phylogeny of the tailings microbial community obtained in our previous study, indicating that the development of copA diversity in the tailings might be mainly through vertical descent with few lateral gene transfer events. The method established here can be used to explore copA (and potentially other metal resistance genes) diversity in any metagenome and has the potential to exhaust the full-length gene sequences for downstream analyses. PMID:26286020
A Joint Method of Envelope Inversion Combined with Hybrid-domain Full Waveform Inversion
CUI, C.; Hou, W.
2017-12-01
Full waveform inversion (FWI) aims to construct high-precision subsurface models by fully using the information in seismic records, including amplitude, travel time, phase and so on. However, high non-linearity and the absence of low frequency information in seismic data lead to the well-known cycle skipping problem and make inversion easily fall into local minima. In addition, those 3D inversion methods that are based on acoustic approximation ignore the elastic effects in real seismic field, and make inversion harder. As a result, the accuracy of final inversion results highly relies on the quality of initial model. In order to improve stability and quality of inversion results, multi-scale inversion that reconstructs subsurface model from low to high frequency are applied. But, the absence of very low frequencies (time domain and inversion in the frequency domain. To accelerate the inversion, we adopt CPU/GPU heterogeneous computing techniques. There were two levels of parallelism. In the first level, the inversion tasks are decomposed and assigned to each computation node by shot number. In the second level, GPU multithreaded programming is used for the computation tasks in each node, including forward modeling, envelope extraction, DFT (discrete Fourier transform) calculation and gradients calculation. Numerical tests demonstrated that the combined envelope inversion + hybrid-domain FWI could obtain much faithful and accurate result than conventional hybrid-domain FWI. The CPU/GPU heterogeneous parallel computation could improve the performance speed.
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
Schreuder, Martijn; Höhne, Johannes; Blankertz, Benjamin; Haufe, Stefan; Dickhaus, Thorsten; Tangermann, Michael
2013-06-01
Objective. In brain-computer interface (BCI) research, systems based on event-related potentials (ERP) are considered particularly successful and robust. This stems in part from the repeated stimulation which counteracts the low signal-to-noise ratio in electroencephalograms. Repeated stimulation leads to an optimization problem, as more repetitions also cost more time. The optimal number of repetitions thus represents a data-dependent trade-off between the stimulation time and the obtained accuracy. Several methods for dealing with this have been proposed as ‘early stopping’, ‘dynamic stopping’ or ‘adaptive stimulation’. Despite their high potential for BCI systems at the patient's bedside, those methods are typically ignored in current BCI literature. The goal of the current study is to assess the benefit of these methods. Approach. This study assesses for the first time the existing methods on a common benchmark of both artificially generated data and real BCI data of 83 BCI sessions, allowing for a direct comparison between these methods in the context of text entry. Main results. The results clearly show the beneficial effect on the online performance of a BCI system, if the trade-off between the number of stimulus repetitions and accuracy is optimized. All assessed methods work very well for data of good subjects, and worse for data of low-performing subjects. Most methods, however, are robust in the sense that they do not reduce the performance below the baseline of a simple no stopping strategy. Significance. Since all methods can be realized as a module between the BCI and an application, minimal changes are needed to include these methods into existing BCI software architectures. Furthermore, the hyperparameters of most methods depend to a large extend on only a single variable—the discriminability of the training data. For the convenience of BCI practitioners, the present study proposes linear regression coefficients for directly estimating
Advanced neutron imaging methods with a potential to benefit from pulsed sources
International Nuclear Information System (INIS)
Strobl, M.; Kardjilov, N.; Hilger, A.; Penumadu, D.; Manke, I.
2011-01-01
During the last decade neutron imaging has seen significant improvements in instrumentation, detection and spatial resolution. Additionally, a variety of new applications and methods have been explored. As a consequence of an outstanding development nowadays various techniques of neutron imaging go far beyond a two- and three-dimensional mapping of the attenuation coefficients for a broad range of samples. Neutron imaging has become sensitive to neutron scattering in the small angle scattering range as well as with respect to Bragg scattering. Corresponding methods potentially provide spatially resolved and volumetric data revealing microstructural inhomogeneities, texture variations, crystalline phase distributions and even strains in bulk samples. Other techniques allow for the detection of refractive index distribution through phase sensitive measurements and the utilization of polarized neutrons enables radiographic and tomographic investigations of magnetic fields and properties as well as electrical currents within massive samples. All these advanced methods utilize or depend on wavelength dependent signals, and are hence suited to profit significantly from pulsed neutron sources as will be discussed.
International Nuclear Information System (INIS)
Cari, C; Suparmi, A
2013-01-01
The energy eigenvalues and eigenfunctions of Schrodinger equation for three dimensional harmonic oscillator potential plus Rosen-Morse non-central potential are investigated using NU method and Romanovski polynomial. The bound state energy eigenvalues are given in a closed form and corresponding radial wave functions are expressed in associated Laguerre polynomials while angular eigen functions are given in terms of Romanovski polynomials. The Rosen-Morse potential is considered to be a perturbation factor to the three dimensional harmonic oscillator potential that causes the increase of radial wave function amplitude and decrease of angular momentum length. Keywords: Schrodinger Equation, Three dimensional Harmonic Oscillator potential, Rosen-morse non-central potential, NU method, Romanovski Polynomials
Directory of Open Access Journals (Sweden)
Andrew Williams
2015-12-01
Full Text Available Background: The presence of diverse types of nanomaterials (NMs in commerce is growing at an exponential pace. As a result, human exposure to these materials in the environment is inevitable, necessitating the need for rapid and reliable toxicity testing methods to accurately assess the potential hazards associated with NMs. In this study, we applied biclustering and gene set enrichment analysis methods to derive essential features of altered lung transcriptome following exposure to NMs that are associated with lung-specific diseases. Several datasets from public microarray repositories describing pulmonary diseases in mouse models following exposure to a variety of substances were examined and functionally related biclusters of genes showing similar expression profiles were identified. The identified biclusters were then used to conduct a gene set enrichment analysis on pulmonary gene expression profiles derived from mice exposed to nano-titanium dioxide (nano-TiO2, carbon black (CB or carbon nanotubes (CNTs to determine the disease significance of these data-driven gene sets.Results: Biclusters representing inflammation (chemokine activity, DNA binding, cell cycle, apoptosis, reactive oxygen species (ROS and fibrosis processes were identified. All of the NM studies were significant with respect to the bicluster related to chemokine activity (DAVID; FDR p-value = 0.032. The bicluster related to pulmonary fibrosis was enriched in studies where toxicity induced by CNT and CB studies was investigated, suggesting the potential for these materials to induce lung fibrosis. The pro-fibrogenic potential of CNTs is well established. Although CB has not been shown to induce fibrosis, it induces stronger inflammatory, oxidative stress and DNA damage responses than nano-TiO2 particles.Conclusion: The results of the analysis correctly identified all NMs to be inflammogenic and only CB and CNTs as potentially fibrogenic. In addition to identifying several
Zhang, Chun-Yun; Lin, Neng-Biao; Chai, Xin-Sheng; Zhong-Li; Barnes, Donald G
2015-09-15
This work reports on a full evaporation headspace gas chromatographic (FE HS-GC) method for simultaneously determining the ethanol (EtOH) and methanol (MeOH) content in wines. A small sample (10μL) was placed in a headspace sample vial, and a near-complete mass transfer of ethanol and methanol from the liquid sample to the vapor phase was obtained within three minutes at a temperature of 105°C, which allowed the measurement of the EtOH and MeOH content in the sample by GC. The results showed excellent precision and accuracy, as shown by the reproducibilities of 1.02% and 2.11% for EtOH and MeOH, respectively, and recoveries that ranged from 96.1% to 104% for both alcohols. The method is efficient, accurate and suitable for the determination of EtOH and MeOH in wine production and quality control. Copyright © 2015 Elsevier Ltd. All rights reserved.
Solution of the schrodinger equation in one dimension by simple method for a simple step potential
International Nuclear Information System (INIS)
Ertik, H.
2005-01-01
The coefficients of the transmission and reflection for the simple-step barrier potential were calculated by a simple method. Their values were entirely different from those often encountered in the literature. Especially in the case that the total energy is equal to the barrier potential, the value of 0,20 for the reflection coefficient was obtained whereas this is zero in the literature. This may be considered as an interesting point
International Nuclear Information System (INIS)
Maciejewski, W. J.
1985-01-01
A method and apparatus for measuring the differential or gradient of an earth variable within a well bore (e.g., the spontaneous earth potential) and producing improved logs of this gradient or differential and its integral variable essentially free of any accumulated instrument and base line drift or error. The differential spontaneous potential of an earth formation traversed by a well bore is measured at repeated multiple depths by moving a pair of closely spaced electrodes through the well bore wherein each electrode is electrically insulated externally from the other and from a third downhole local ground (such as the well tool cable) to which each is internally resistively referenced. The measured electrical potential across the closely spaced electrodes is amplified and digitized before being transmitted to the earth's surface, whereupon an averaged value of such differential measurements within a traveling data window of predetermined length and adjacent to each successive measurement is used to adjust for base line drift, noise and instrument induced error. The resulting compensated differential logs are integrated, resulting in spontaneous potential logs of improved character
Kunaifi, Kunaifi; Reinders, Angelina H.M.E.; Smets, Arno
2017-01-01
In this paper, we compare two methods for estimating the technical potential of grid-connected PV systems in Indonesia. One was a method developed by Veldhuis and Renders [1] and the other is a new method using Geographic Information System (GIS) and multi-criteria decision making (MCDM). The first
The electrical self-potential method is a non-intrusive snow-hydrological sensor
Thompson, S. S.; Kulessa, B.; Essery, R. L. H.; Lüthi, M. P.
2015-08-01
Our ability to measure, quantify and assimilate hydrological properties and processes of snow in operational models is disproportionally poor compared to the significance of seasonal snowmelt as a global water resource and major risk factor in flood and avalanche forecasting. Encouraged by recent theoretical, modelling and laboratory work, we show here that the diurnal evolution of aerially-distributed self-potential magnitudes closely track those of bulk meltwater fluxes in melting in-situ snowpacks at Rhone and Jungfraujoch glaciers, Switzerland. Numerical modelling infers temporally-evolving liquid water contents in the snowpacks on successive days in close agreement with snow-pit measurements. Muting previous concerns, the governing physical and chemical properties of snow and meltwater became temporally invariant for modelling purposes. Because measurement procedure is straightforward and readily automated for continuous monitoring over significant spatial scales, we conclude that the self-potential geophysical method is a highly-promising non-intrusive snow-hydrological sensor for measurement practice, modelling and operational snow forecasting.
Wettability Studies Using Zeta Potential Measurements
Directory of Open Access Journals (Sweden)
Ghada Bassioni
2015-01-01
Full Text Available Wettability studies have been carried out on reservoir rocks using different techniques such as the Amott-Harvey method, the USBM method, and the contact angle method, all with limitations. In this study, the wettability is studied by discussing the surface charge using zeta potential measurements. The study relies on the finding that carbonated reservoir rocks, consisting of CaCO3 mainly, are positively charged and their surface has the potential to adsorb significant quantities of anions. Moreover, heavy fractions such as asphaltenes are reported to remain afloat depending on dispersive forces present in the oil and its various fractions. Experiments are carried out on aqueous limestone suspension with the addition of crude oil. The experiment is repeated with the use of polymeric inhibitors, A and B. The zeta potential is found to alter depending on the sequence of polymeric inhibitor in oil/water addition. The inhibitor is found to adsorb on the limestone surface, with a net negative charge, causing repulsion between crude oil and the inhibitor and, hence, preventing the deposition of heavy fractions and particularly asphaltenes. This study gives a comprehensive insight on the mechanism of polymeric inhibitor interaction with the surface and the effect of wettability on its performance.
Standardisation of {sup 18}F by a coincidence method using full solid angle detectors
Energy Technology Data Exchange (ETDEWEB)
Nedjadi, Youcef, E-mail: youcef.nedjadi@chuv.c [Institut de Radiophysique Appliquee, Grand Pre 1, 1007 Lausanne (Switzerland); Bailat, Claude; Caffari, Yvan; Bochud, Francois [Institut de Radiophysique Appliquee, Grand Pre 1, 1007 Lausanne (Switzerland)
2010-07-15
A solution of {sup 18}F was standardised with a 4{pi}{beta}-4{pi}{gamma} coincidence counting system in which the beta detector is a one-inch diameter cylindrical UPS89 plastic scintillator, positioned at the bottom of a well-type 5''x5'' NaI(Tl) gamma-ray detector. Almost full detection efficiency-which was varied downwards electronically-was achieved in the beta-channel. Aliquots of this {sup 18}F solution were also measured using 4{pi}{gamma} NaI(Tl) integral counting and Monte Carlo calculated efficiencies as well as the CIEMAT-NIST method. Secondary measurements of the same solution were also performed with an IG11 ionisation chamber whose equivalent activity is traceable to the Systeme International de Reference through the contribution IRA-METAS made to it in 2001; IRA's degree of equivalence was found to be close to the key comparison reference value (KCRV). The {sup 18}F activity predicted by this coincidence system agrees closely with the ionisation chamber measurement and is compatible within one standard deviation of the other primary measurements. This work demonstrates that our new coincidence system can standardise short-lived radionuclides used in nuclear medicine.
A simple method to calculate the neutron flow through full ducts
International Nuclear Information System (INIS)
Faik Ouahab, Z.; Jehouani, A.; Ghassoun, J.; Senhou, N.; Groetz, J.E.
2010-01-01
Summary of a study of assessment of the probability for neutrons to be guided in a full duct with a square cross section and doubly bent. Two software have been developed, based on the Monte Carlo simulation, to compute the neutron transmission probability at the end of the duct. Results are in good agreement with that obtained with the MCNP-5 code. The neutron flow and probability at the duct end have been determined for different materials and different duct dimensions