WorldWideScience

Sample records for self-consistent spectrophotometric basicity

  1. Self-consistency in Capital Markets

    Science.gov (United States)

    Benbrahim, Hamid

    2013-03-01

    Capital Markets are considered, at least in theory, information engines whereby traders contribute to price formation with their diverse perspectives. Regardless whether one believes in efficient market theory on not, actions by individual traders influence prices of securities, which in turn influence actions by other traders. This influence is exerted through a number of mechanisms including portfolio balancing, margin maintenance, trend following, and sentiment. As a result market behaviors emerge from a number of mechanisms ranging from self-consistency due to wisdom of the crowds and self-fulfilling prophecies, to more chaotic behavior resulting from dynamics similar to the three body system, namely the interplay between equities, options, and futures. This talk will address questions and findings regarding the search for self-consistency in capital markets.

  2. Self-consistent structure of metallic hydrogen

    Science.gov (United States)

    Straus, D. M.; Ashcroft, N. W.

    1977-01-01

    A calculation is presented of the total energy of metallic hydrogen for a family of face-centered tetragonal lattices carried out within the self-consistent phonon approximation. The energy of proton motion is large and proper inclusion of proton dynamics alters the structural dependence of the total energy, causing isotropic lattices to become favored. For the dynamic lattice the structural dependence of terms of third and higher order in the electron-proton interaction is greatly reduced from static lattice equivalents.

  3. Numerical Self-Consistent Analysis of VCSELs

    Directory of Open Access Journals (Sweden)

    Robert Sarzała

    2012-01-01

    Full Text Available Vertical-cavity surface-emitting lasers (VCSELs yield single-longitudinal-mode operation, low-divergence circular output beam, and low threshold current. This paper gives an overview on theoretical, self-consistent modelling of physical phenomena occurring in a VCSEL. The model has been experimentally confirmed. We present versatile numerical methods for nitride, arsenide, and phosphide VCSELs emitting light at wavelengths varying from violet to near infrared. We also discuss different designs with respect to optical confinement: gain guidance using tunnel junctions and index guidance using oxide confinement or photonic crystal and we focus on the problem of single-transverse-mode operation.

  4. Self-Consistent Dynamical Model of the Broad Line Region

    Directory of Open Access Journals (Sweden)

    Bozena Czerny

    2017-06-01

    Full Text Available We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  5. Self-consistent dynamical model of the Broad Line Region

    Science.gov (United States)

    Czerny, Bozena; Li, Yan-Rong; Sredzinska, Justyna; Hryniewicz, Krzysztof; Panda, Swayam; Wildy, Conor; Karas, Vladimir

    2017-06-01

    We develope a self-consistent description of the Broad Line Region based on the concept of the failed wind powered by the radiation pressure acting on dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaportes, and the matter falls back towards the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, just the gravitational field of the central black hole, which results in assymetry between the rise and fall. Knowledge of the dynamics allows to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  6. Finite Fermi systems theory and self-consistency relations

    Energy Technology Data Exchange (ETDEWEB)

    Khodel, V.A.; Saperstein, E.E. (Gosudarstvennyj Komitet po Ispol' zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Atomnoj Ehnergii)

    1982-12-01

    The self-consistent theory of the finite Fermi systems is outlined. This approach is based on the same Fermi liquid theory principles as the familiar theory for finite Fermi systems (FFS) by Migdal. We show that the basic Fermi system properties can be evaluated in terms of the quasiparticle Lagrangian Lsub(q) which incorporates the energy dependency effects. This Lagrangian is defined so that the corresponding Lagrange equations should coincide with the FFS theory equations of motion of the quasiparticles. The quasiparticle energy Esub(q) defined in the terms of the quasiparticle Lagrangian Lsub(q) according to the usual canonical rules is shown to be equal to the binding energy E/sub 0/ of the system. For a given Lagrangian Lsub(q) the particle densities in nuclei, the nuclear single-particle spectra, the low-lying collective states (LCS) properties, and the amplitude of the interquasiparticle interaction are also evaluated. The suggested approach is compared with the Hartree-Fock theory with effective forces.

  7. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

    DEFF Research Database (Denmark)

    Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa

    2001-01-01

    Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown...

  8. Nonlinear wave dynamics in self-consistent water channels

    Science.gov (United States)

    Pelinovsky, Efim; Didenkulova, Ira; Shurgalina, Ekaterina; Aseeva, Nataly

    2017-12-01

    We study long-wave dynamics in a self-consistent water channel of variable cross-section, taking into account the effects of weak nonlinearity and dispersion. The self-consistency of the water channel is considered within the linear shallow water theory, which implies that the channel depth and width are interrelated, so the wave propagates in such a channel without inner reflection from the bottom even if the water depth changes significantly. In the case of small-amplitude weakly dispersive waves, the reflection from the bottom is also small, which allows the use of a unidirectional approximation. A modified equation for Riemann waves is derived for the nondispersive case. The wave-breaking criterion (gradient catastrophe) for self-consistent channels is defined. If both weak nonlinearity and dispersion are accounted for, the variable-coefficient Korteweg–de Vries (KdV) equation for waves in self-consistent channels is derived. Note that this is the first time that a KdV equation has been derived for waves in strongly inhomogeneous media. Soliton transformation in a channel with an abrupt change in depth is also studied.

  9. Final Report Fermionic Symmetries and Self consistent Shell Model

    Energy Technology Data Exchange (ETDEWEB)

    Larry Zamick

    2008-11-07

    In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with "anomoulous" magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them.The importance of a self consistent shell model was emphasized.

  10. Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: exactly solvable two-site Hubbard model.

    Science.gov (United States)

    Kutepov, A L

    2015-08-12

    Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.

  11. Stochastic multi-configurational self-consistent field theory

    CERN Document Server

    Thomas, Robert E; Alavi, Ali; Booth, George H

    2015-01-01

    The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given by the number of strongly-correlated orbitals in the molecule, as its cost will grow exponentially with this number. We present a new multi-configurational self-consistent field approach, wherein linear determinant coefficients of a multi-configurational wavefunction are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with non-linear orbital rotation parameters updated variationally based on this sampled wavefunction. This extends this approach to strongly-correlated systems with far larger active spaces than it is possible to treat by conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitudes an...

  12. Self-Consistent Green’s Function Approaches

    Science.gov (United States)

    Barbieri, Carlo; Carbone, Arianna

    We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling approaches discussed in Chaps. 8 and 10. However, here we aim directly at a global view of the many-fermion structure. We derive the working equations for calculating many-body propagators, using both the Algebraic Diagrammatic Construction technique and the self-consistent formalism at finite temperature. Their implementation is discussed, as well as the inclusion of three-nucleon interactions. The self-consistency feature is essential to guarantee thermodynamic consistency. The pairing and neutron matter models introduced in previous chapters are solved and compared with the other methods in this book.

  13. Self-consistent liquid-to-gas mass transfer calculations.

    Science.gov (United States)

    Smith, Simon A; Stöckle, Claudio O

    2010-12-01

    This work develops an alternative gas transfer calculation method to the two methods currently used in anaerobic digestion modelling. The current calculation methods are problematic because one is computationally stiff, while the other introduces an artificial overpressure. The new approach began by noting that the gas partial pressures are the same as the partial flows at the liquid/gas interface, and then used the self-consistency requirement to develop gas pressure equations which were used by a search algorithm. The new approach took about three iterations to achieve a flow precision better than 2x10(-7) mol h(-1) l(-1), and was self-consistent and stable even when working with eight gases. 2010 Elsevier Ltd. All rights reserved.

  14. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    We present multiconfigurational self-consistent reaction field theory and implementation for solvent effects on a solute molecular system that is not in equilibrium with the outer solvent. The approach incorporates two different polarization vectors for studying the influence of the solvent...... states influenced by the two types of polarization vectors. The general treatment of the correlation problem through the use of complete and restricted active space methodologies makes the present multiconfigurational self-consistent reaction field approach general in that it can handle any type of state......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...

  15. Self-consistent Castaing distribution of solar wind turbulent fluctuations

    CERN Document Server

    Sorriso-Valvo, L; Lijoi, L; Perri, S; Carbone, V

    2015-01-01

    The intermittent behavior of solar wind turbulent fluctuations has often been investigated through the modeling of their probability distribution functions (PDFs). Among others, the Castaing model (Castaing et al. 1990) has successfully been used in the past. In this paper, the energy dissipation field of solar wind turbulence has been studied for fast, slow and polar wind samples recorded by Helios 2 and Ulysses spacecraft. The statistical description of the dissipation rate has then be used to remove intermittency through conditioning of the PDFs. Based on such observation, a self-consistent, parameter-free Castaing model is presented. The self-consistent model is tested against experimental PDFs, showing good agreement and supporting the picture of a multifractal energy cascade at the origin of solar wind intermittency.

  16. Generalized Self-Consistency: Multinomial logit model and Poisson likelihood.

    Science.gov (United States)

    Tsodikov, Alex; Chefo, Solomon

    2008-01-01

    A generalized self-consistency approach to maximum likelihood estimation (MLE) and model building was developed in (Tsodikov, 2003) and applied to a survival analysis problem. We extend the framework to obtain second-order results such as information matrix and properties of the variance. Multinomial model motivates the paper and is used throughout as an example. Computational challenges with the multinomial likelihood motivated Baker (1994) to develop the Multinomial-Poisson (MP) transformation for a large variety of regression models with multinomial likelihood kernel. Multinomial regression is transformed into a Poisson regression at the cost of augmenting model parameters and restricting the problem to discrete covariates. Imposing normalization restrictions by means of Lagrange multipliers (Lang, 1996) justifies the approach. Using the self-consistency framework we develop an alternative solution to multinomial model fitting that does not require augmenting parameters while allowing for a Poisson likelihood and arbitrary covariate structures. Normalization restrictions are imposed by averaging over artificial "missing data" (fake mixture). Lack of probabilistic interpretation at the "complete-data" level makes the use of the generalized self-consistency machinery essential.

  17. GENESIS: new self-consistent models of exoplanetary spectra

    Science.gov (United States)

    Gandhi, Siddharth; Madhusudhan, Nikku

    2017-12-01

    We are entering the era of high-precision and high-resolution spectroscopy of exoplanets. Such observations herald the need for robust self-consistent spectral models of exoplanetary atmospheres to investigate intricate atmospheric processes and to make observable predictions. Spectral models of plane-parallel exoplanetary atmospheres exist, mostly adapted from other astrophysical applications, with different levels of sophistication and accuracy. There is a growing need for a new generation of models custom-built for exoplanets and incorporating state-of-the-art numerical methods and opacities. The present work is a step in this direction. Here we introduce GENESIS, a plane-parallel, self-consistent, line-by-line exoplanetary atmospheric modelling code that includes (a) formal solution of radiative transfer using the Feautrier method, (b) radiative-convective equilibrium with temperature correction based on the Rybicki linearization scheme, (c) latest absorption cross-sections, and (d) internal flux and external irradiation, under the assumptions of hydrostatic equilibrium, local thermodynamic equilibrium and thermochemical equilibrium. We demonstrate the code here with cloud-free models of giant exoplanetary atmospheres over a range of equilibrium temperatures, metallicities, C/O ratios and spanning non-irradiated and irradiated planets, with and without thermal inversions. We provide the community with theoretical emergent spectra and pressure-temperature profiles over this range, along with those for several known hot Jupiters. The code can generate self-consistent spectra at high resolution and has the potential to be integrated into general circulation and non-equilibrium chemistry models as it is optimized for efficiency and convergence. GENESIS paves the way for high-fidelity remote sensing of exoplanetary atmospheres at high resolution with current and upcoming observations.

  18. Self-consistent modelling of resonant tunnelling structures

    DEFF Research Database (Denmark)

    Fiig, T.; Jauho, A.P.

    1992-01-01

    We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated...... with the Tsu-Esaki formula. We consider the formation of the accumulation layer in the emitter contact layer in a number of different approximation schemes, and we introduce a novel way to account for the energy relaxation of continuum states to the two-dimensional quasi-bound states appearing for contain...

  19. Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.

    Science.gov (United States)

    Van Damme, Sofie; Bultinck, Patrick; Fias, Stijn

    2009-02-10

    It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.

  20. Mean-field theory and self-consistent dynamo modeling

    Energy Technology Data Exchange (ETDEWEB)

    Yoshizawa, Akira; Yokoi, Nobumitsu [Tokyo Univ. (Japan). Inst. of Industrial Science; Itoh, Sanae-I [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics; Itoh, Kimitaka [National Inst. for Fusion Science, Toki, Gifu (Japan)

    2001-12-01

    Mean-field theory of dynamo is discussed with emphasis on the statistical formulation of turbulence effects on the magnetohydrodynamic equations and the construction of a self-consistent dynamo model. The dynamo mechanism is sought in the combination of the turbulent residual-helicity and cross-helicity effects. On the basis of this mechanism, discussions are made on the generation of planetary magnetic fields such as geomagnetic field and sunspots and on the occurrence of flow by magnetic fields in planetary and fusion phenomena. (author)

  1. Self-consistent viscous heating of rapidly compressed turbulence

    Science.gov (United States)

    Campos, Alejandro; Morgan, Brandon; Olson, Britton; Greenough, Jeffrey

    2016-11-01

    Given turbulence subjected to infinitely rapid deformations, linear terms representing interactions between the mean flow and the turbulence dictate the flow evolution, whereas non-linear terms corresponding to turbulence-turbulence interactions are safely ignored. For rapidly deformed flows where the turbulence Reynolds number is not sufficiently large, viscous effects can't be neglected and tend to play a prominent role, as shown in Davidovits & Fisch (2016). For such a case, the rapid increase of viscosity in a plasma-as compared to the weaker scaling of viscosity in a fluid-leads to the sudden viscous dissipation of turbulent kinetic energy. As described in Davidovits & Fisch, increases in temperature caused by the direct compression of the plasma drive sufficiently large values of viscosity. We report on numerical simulations of turbulence where the increase in temperature is the result of both the direct compression (an inviscid mechanism) and the self-consistent viscous transfer of energy from the turbulent scales towards the thermal energy. A comparison between implicit large-eddy simulations against well-resolved direct numerical simulations is included to asses the effect of the numerical and subgrid-scale dissipation on the self-consistent viscous energy transfer. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  2. Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

    Science.gov (United States)

    Sanford, Dustin; Brooks, Beau; Ellis, Naoki; Matthews, Lorin; Hyde, Truell

    2017-10-01

    In a complex plasma, positively charged ions often have a directed flow with respect to the negatively charged dust grains. The resulting interaction between the dust and the flowing plasma creates an ion wakefield downstream from the dust particles, with the resulting positive space region modifying the interaction between the grains and contributing to the observed dynamics and equilibrium structure of the system. Here we present a proof of concept method that uses a molecular dynamics simulation to model the ion wakefield allowing the dynamics of the dust particles to be determined self-consistently. The trajectory of each ion is calculated including the forces from all other ions, which are treated as ``Yukawa particles'' and shielded from thermal electrons and the forces of the charged dust particles. Both the dust grain charge and the wakefield structure are also self-consistently determined for various particle configurations. The resultant wakefield potentials are then used to provide dynamic simulations of dust particle pairs. These results will be employed to analyze the formation and dynamics of field-aligned chains in CASPER's PK4 experiment onboard the International Space Station, allowing examination of extended dust chains without the masking force of gravity. This work was supported by the National Science Foundation under Grants PHY-1414523 and PHY-1740203.

  3. Self-consistency in Bicultural Persons: Dialectical Self-beliefs Mediate the Relation between Identity Integration and Self-consistency

    Science.gov (United States)

    Zhang, Rui; Noels, Kimberly A.; Lalonde, Richard N.; Salas, S. J.

    2017-01-01

    Prior research differentiates dialectical (e.g., East Asian) from non-dialectical cultures (e.g., North American and Latino) and attributes cultural differences in self-concept consistency to naïve dialecticism. In this research, we explored the effects of managing two cultural identities on consistency within the bicultural self-concept via the role of dialectical beliefs. Because the challenge of integrating more than one culture within the self is common to biculturals of various heritage backgrounds, the effects of bicultural identity integration should not depend on whether the heritage culture is dialectical or not. In four studies across diverse groups of bicultural Canadians, we showed that having an integrated bicultural identity was associated with being more consistent across roles (Studies 1–3) and making less ambiguous self-evaluations (Study 4). Furthermore, dialectical self-beliefs mediated the effect of bicultural identity integration on self-consistency (Studies 2–4). Finally, Latino biculturals reported being more consistent across roles than did East Asian biculturals (Study 2), revealing the ethnic heritage difference between the two groups. We conclude that both the content of heritage culture and the process of integrating cultural identities influence the extent of self-consistency among biculturals. Thus, consistency within the bicultural self-concept can be understood, in part, to be a unique psychological product of bicultural experience. PMID:28326052

  4. Self-consistent radiative corrections to false vacuum decay

    Science.gov (United States)

    Garbrecht, B.; Millington, P.

    2017-07-01

    With the Higgs mass now measured at the sub-percent level, the potential metastability of the electroweak vacuum of the Standard Model (SM) motivates renewed study of false vacuum decay in quantum field theory. In this note, we describe an approach to calculating quantum corrections to the decay rate of false vacua that is able to account fully and self-consistently for the underlying inhomogeneity of the solitonic tunneling configuration. We show that this method can be applied both to theories in which the instability arises already at the level of the classical potential and those in which the instability arises entirely through radiative effects, as is the case for the SM Higgs vacuum. We analyse two simple models in the thin-wall regime, and we show that the modifications of the one-loop corrections from accounting fully for the inhomogeneity can compete at the same level as the two-loop homogeneous corrections.

  5. Self-consistent estimation of mislocated fixations during reading.

    Directory of Open Access Journals (Sweden)

    Ralf Engbert

    Full Text Available During reading, we generate saccadic eye movements to move words into the center of the visual field for word processing. However, due to systematic and random errors in the oculomotor system, distributions of within-word landing positions are rather broad and show overlapping tails, which suggests that a fraction of fixations is mislocated and falls on words to the left or right of the selected target word. Here we propose a new procedure for the self-consistent estimation of the likelihood of mislocated fixations in normal reading. Our approach is based on iterative computation of the proportions of several types of oculomotor errors, the underlying probabilities for word-targeting, and corrected distributions of landing positions. We found that the average fraction of mislocated fixations ranges from about 10% to more than 30% depending on word length. These results show that fixation probabilities are strongly affected by oculomotor errors.

  6. A self-consistent spin-diffusion model for micromagnetics

    KAUST Repository

    Abert, Claas

    2016-12-17

    We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

  7. Self-Consistent Green Function Method in Nuclear Matter

    Directory of Open Access Journals (Sweden)

    Khaled S. A. Hassaneen

    2013-01-01

    Full Text Available Symmetric nuclear matter is studied within the Brueckner-Hartree-Fock (BHF approach and is extending to the self-consistent Green’s function (SCGF approach. Both approximations are based on realistic nucleon-nucleon interaction; that is, CD-Bonn potential is chosen. The single-particle energy and the equation of state (EOS are studied. The Fermi energy at the saturation point fulfills the Hugenholtz-Van Hove theorem. In comparison to the BHF approach, the binding energy is reduced and the EOS is stiffer. Both the SCGF and BHF approaches do not reproduce the correct saturation point. A simple contact interaction should be added to SCGF and BHF approaches to reproduce the empirical saturation point.

  8. Self-consistent dynamical and thermodynamical evolutions of protoplanetary disks.

    Science.gov (United States)

    Baillie, K.; Charnoz, S.; Taillifet, E.; Piau, L.

    2012-09-01

    Astronomical observations reveal the diversity of protoplanetary disk evolutions. In order to understand the global evolution of these disks from their birth, during the collapse of the molecular cloud, to their evaporation because of the stellar radiation, many processes with different timescales must be coupled: stellar evolution, thermodynamical evolution, photoevaporation, cloud collapse, viscous spreading... Simulating all these processes simultaneously is beyond the capacity of modern computers. However, by modeling the results of large scale simulations and coupling them with models of viscous evolution, we have designed a one dimension full model of disk evolution. In order to generate the most realistic protoplanetary disk, we minimize the number of input parameters and try to calculate most of them from self-consistent processes, as early as possible in the history of the disk; starting with the collapse of the molecular cloud that feeds the disk in gas. We start from the Hueso and Guillot, 2005 [2] model of disk evolution and couple the radiative transfer description of Calvet et al, 1991 [1] allowing us to handle a non-isothermal disk which midplane temperature is defined by an irradiation term form the central star and a viscous heating term depending on the optical depth of the disk. Our new model of the disk photosphere profile allows us to estimate self-consistent photosphere heights and midplane temperatures at the same time. We then follow the disk evolution using an upgrade of the viscous spreading equation from Lynden-Bell and Pringle, 1981 [3]. In particular, the molecular cloud collapse adds a time varying term to the temporal variation of the surface mass density of the disk, in the same manner that photo-evaporation introduces a density loss term. The central star itself is modeled using recent stellar evolution code described in Piau et al, 2011 [4]. Using the same temperature model in the vertical direction, we estimate 2D thermal maps of

  9. Fully self-consistent GW calculations for molecules

    DEFF Research Database (Denmark)

    Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2010-01-01

    We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0...... leading to underestimation of the IPs. The best IPs are obtained from one-shot G0W0 calculations based on HF since this reduces the overscreening. Finally, we find that the inclusion of core-valence exchange is important and can affect the excitation energies by as much as 1 eV....

  10. Self-Consistent and Time-Dependent Solar Wind Models

    Science.gov (United States)

    Ong, K. K.; Musielak, Z. E.; Rosner, R.; Suess, S. T.; Sulkanen, M. E.

    1997-01-01

    We describe the first results from a self-consistent study of Alfven waves for the time-dependent, single-fluid magnetohydrodynamic (MHD) solar wind equations, using a modified version of the ZEUS MHD code. The wind models we examine are radially symmetrical and magnetized; the initial outflow is described by the standard Parker wind solution. Our study focuses on the effects of Alfven waves on the outflow and is based on solving the full set of the ideal nonlinear MHD equations. In contrast to previous studies, no assumptions regarding wave linearity, wave damping, and wave-flow interaction are made; thus, the models naturally account for the back-reaction of the wind on the waves, as well as for the nonlinear interaction between different types of MHD waves. Our results clearly demonstrate when momentum deposition by Alfven waves in the solar wind can be sufficient to explain the origin of fast streams in solar coronal holes; we discuss the range of wave amplitudes required to obtained such fast stream solutions.

  11. A self-consistent upward leader propagation model

    Energy Technology Data Exchange (ETDEWEB)

    Becerra, Marley; Cooray, Vernon [Division for Electricity and Lightning Research, Angstroem Laboratory, Uppsala University, SE 751 21, Box 534, Uppsala(Sweden)

    2006-08-21

    The knowledge of the initiation and propagation of an upward moving connecting leader in the presence of a downward moving lightning stepped leader is a must in the determination of the lateral attraction distance of a lightning flash by any grounded structure. Even though different models that simulate this phenomenon are available in the literature, they do not take into account the latest developments in the physics of leader discharges. The leader model proposed here simulates the advancement of positive upward leaders by appealing to the presently understood physics of that process. The model properly simulates the upward continuous progression of the positive connecting leaders from its inception to the final connection with the downward stepped leader (final jump). Thus, the main physical properties of upward leaders, namely the charge per unit length, the injected current, the channel gradient and the leader velocity are self-consistently obtained. The obtained results are compared with an altitude triggered lightning experiment and there is good agreement between the model predictions and the measured leader current and the experimentally inferred spatial and temporal location of the final jump. It is also found that the usual assumption of constant charge per unit length, based on laboratory experiments, is not valid for lightning upward connecting leaders.

  12. Self-consistent gradient flow for shape optimization.

    Science.gov (United States)

    Kraft, D

    2017-07-04

    We present a model for image segmentation and describe a gradient-descent method for level-set based shape optimization. It is commonly known that gradient-descent methods converge slowly due to zig-zag movement. This can also be observed for our problem, especially when sharp edges are present in the image. We interpret this in our specific context to gain a better understanding of the involved difficulties. One way to overcome slow convergence is the use of second-order methods. For our situation, they require derivatives of the potentially noisy image data and are thus undesirable. Hence, we propose a new method that can be interpreted as a self-consistent gradient flow and does not need any derivatives of the image data. It works very well in practice and leads to a far more efficient optimization algorithm. A related idea can also be used to describe the mean-curvature flow of a mean-convex surface. For this, we formulate a mean-curvature Eikonal equation, which allows a numerical propagation of the mean-curvature flow of a surface without explicit time stepping.

  13. On the computation of steady, self - consistent spherical dynamos

    Science.gov (United States)

    Fearn, D. R.; Proctor, M. R. E.

    In an earlier paper (Fearn and Proctor, 1984) we described results from a preliminary model of a spherical hydromagnetic dynamo driven by convection. An iterative approach was used. Starting from some guess for the mean toroidal field B we solved for the form of the convective instability in the presence of this field. The mean e.m.f. E [defined in (2.13)] associated with the convection was calculated, and from this, an-effect was constructed (=E/B). We then solved a mean field-dynamo model to produce a new "B". This cycle was repeated until B converged. For a preliminary investigation, there were good reasons for using an-effect formalism. However, a more straightforward and physically more realistic approach is to use the e.m.f. E directly to force the mean field dynamo. This "EΩ-dynamo" is used here. The converged results of Fearn and Proctor (1984) are successfully reproduced and in addition we have found converged steady dynamos in the absence of any poloidal flow (cf. Roberts, 1972). Our iterative dynamo is still far from being completely self-consistent since several parameters and the mean fluid flow have had to be arbitrarily prescribed. The next step is to incorporate more of the dynamics. We use the mean momentum equation to determine the mean flow and, in particular, apply Taylor's (1963) constraint to determine the otherwise arbitrary geostrophic flow UG(s)? The EΩ-dynamo permits this to be done with relative ease (see Fearn and Proctor, 1987). No converged results were found. Solutions either became too detailed to resolve, magnetic instabilities became present, or the solution jumped between two different modes of convection.

  14. Self-consistent approach for neutral community models with speciation

    NARCIS (Netherlands)

    Haegeman, Bart; Etienne, Rampal S.

    Hubbell's neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is

  15. Self-consistent field approach to protein structure and stability

    NARCIS (Netherlands)

    Dimitrov, R.A.

    1999-01-01

    The organization of the thesis is as follows: after a short introduction (chapter 1), chapter 2 presents a review of the basic physical principle that govern protein structure and focuses on the thermodynamics as well as kinetics of protein folding and ufolding. Then chapter 3 starts with a

  16. Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory

    Science.gov (United States)

    Ismail-Beigi, Sohrab

    2017-09-01

    The question of which non-interacting Green’s function ‘best’ describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green’s function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green’s functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

  17. Dynamic Self-Consistent Field Theories for Polymer Blends and Block Copolymers

    Science.gov (United States)

    Kawakatsu, Toshihiro

    Understanding the behavior of the phase separated domain structures and rheological properties of multi-component polymeric systems require detailed information on the dynamics of domains and that of conformations of constituent polymer chains. Self-consistent field (SCF) theory is a useful tool to treat such a problem because the conformation entropy of polymer chains in inhomogeneous systems can be evaluated quantitatively using this theory. However, when we turn our attention to the dynamic properties in a non-equilibrium state, the basic assumption of the SCF theory, i.e. the assumption of equilibrium chain conformation, breaks down. In order to avoid such a difficulty, dynamic SCF theories were developed. In this chapter, we give a brief review of the recent developments of dynamic SCF theories, and discuss where the cutting-edge of this theory is.

  18. Self-Consistent Criteria for Evaluation of Neutron Interaction

    Energy Technology Data Exchange (ETDEWEB)

    Henry H.F,Newlon C.E.,Knight J.R.

    2007-08-02

    New safe interaction criteria for containers of fissionable materials handled at the Oak Ridge Gaseous Diffusion Plant have been developed on the basis of an interaction theory using the basic concepts of a safe solid angle subtended by interacting containers, and the multiplication factor as determined by two-group theory for an individually safe containers The calculated results agree satisfactorily with experimental data obtained with identical interacting units involving both cylinders and slabs containing highly enriched uranium, the core compositions of which were varied between H/U-235 atomic ratios of 44.3 and 337. The application of the derived interaction criteria to items containing material with low moderation or low U-235 assay, and to containers for which nuclear safety is dependent upon control of the U-235 mass or U-235 concentration is discussed.

  19. The Plumber’s Nightmare Phase in Diblock Copolymer/Homopolymer Blends. A Self-Consistent Field Theory Study.

    KAUST Repository

    Martinez-Veracoechea, Francisco J.

    2009-11-24

    Using self-consistent field theory, the Plumber\\'s Nightmare and the double diamond phases are predicted to be stable in a finite region of phase diagrams for blends of AB diblock copolymer (DBC) and A-component homopolymer. To the best of our knowledge, this is the first time that the P phase has been predicted to be stable using self-consistent field theory. The stabilization is achieved by tuning the composition or conformational asymmetry of the DBC chain, and the architecture or length of the homopolymer. The basic features of the phase diagrams are the same in all cases studied, suggesting a general type of behavior for these systems. Finally, it is noted that the homopolymer length should be a convenient variable to stabilize bicontinuous phases in experiments. © 2009 American Chemical Society.

  20. Self-consistent Powerful Radio-wave Absorption by Artificial Ionosphere Turbulence

    Science.gov (United States)

    Kochetov, Andrey; Menkova, Uliya; Grach, Savely

    The numerical simulations of non-linear Schrodinger equation in inhomogeneous plasma layer with pumping and damping are carried out to investigate the influence of self-consistent incident powerful electromagnetic wave absorption in the regions of plasma turbulence excitation to reflection index dynamics. The damping of electromagnetic wave is taking into account by including in the set of equations (Kochetov A.V., Mironov V. A., Terina G.I., Strong Turbulence Effects in Artificially Disturbed Ionosphere, Adv. Space.Res. 2002,vol.29, No.9, p.1369) imaginary part of plasma dielectric permitivity in the vicinity of wave reflection point in the regions with strong electromagnetic field. The large range of damping parameters: threshold, decrement; different amplitude dependence, including hysteretic one, is studied, in particular, in correlation to (V. D. Shapiro, V. I. Shevchenko, Handbook of Plasma Physics, Eds. A. A. Galeev, R N. Sudan, Elsevier, 1984, vol.2, p.119). It is obtained for some regimes that the calculated reflection index dynamics agrees qualitatively to the experimental results (B. Thide, E. N. Sergeev, S. M. Grach,T. B. Leyser, T. D. Carrozi, Competition between Langmuir and upper hybrid turbulence in an HF pumped ionosphere, Phys. Rev. Lett., 2005, vol. 95, no.25, p. 255002). The work is supported in part by Russian Foundation for Basic Research by the grant No. 06-02-17334.

  1. The iterative self-consistent reaction-field method: The refractive index of pure water

    DEFF Research Database (Denmark)

    Sylvester-Hvid, Kristian O.; Mikkelsen, K. V.; Ratner, M.A.

    2011-01-01

    We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate...

  2. Self-consistent hybrid functionals for solids: a fully-automated implementation

    Science.gov (United States)

    Erba, A.

    2017-08-01

    A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

  3. Conservation in two-particle self-consistent extensions of dynamical mean-field theory

    Science.gov (United States)

    Krien, Friedrich; van Loon, Erik G. C. P.; Hafermann, Hartmut; Otsuki, Junya; Katsnelson, Mikhail I.; Lichtenstein, Alexander I.

    2017-08-01

    Extensions of dynamical mean-field theory (DMFT) make use of quantum impurity models as nonperturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of retarded interactions on the impurity, these approximations can be made two-particle self-consistent. This is of interest for the Hubbard model because it allows to suppress the antiferromagnetic phase transition in two dimensions in accordance with the Mermin-Wagner theorem, and to include the effects of bosonic fluctuations. For a physically sound description of the latter, the approximation should be conserving. In this paper, we show that the mutual requirements of two-particle self-consistency and conservation lead to fundamental problems. For an approximation that is two-particle self-consistent in the charge and longitudinal spin channels, the double occupancy of the lattice and the impurity is no longer consistent when computed from single-particle properties. For the case of self-consistency in the charge and longitudinal as well as transversal spin channels, these requirements are even mutually exclusive so that no conserving approximation can exist. We illustrate these findings for a two-particle self-consistent and conserving DMFT approximation.

  4. The numerical multiconfiguration self-consistent field approach for atoms; Der numerische Multiconfiguration Self-Consistent Field-Ansatz fuer Atome

    Energy Technology Data Exchange (ETDEWEB)

    Stiehler, Johannes

    1995-12-15

    The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

  5. Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

    DEFF Research Database (Denmark)

    Strange, M.; Rostgaard, Carsten; Hakkinen, H.

    2011-01-01

    (exchange) on the molecule and dynamical screening at the metal-molecule interface. The main effect of the GW self-energy is to renormalize the level positions; however, its influence on the shape of molecular resonances also affects the conductance. Non-self-consistent G(0)W(0) calculations, starting from......The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance...

  6. Characterisation of gunshot residue particles using self-consistent ion beam analysis

    Science.gov (United States)

    Bailey, M. J.; Jeynes, C.

    2009-06-01

    Individual particles of gunshot residue were studied with particle-induced X-ray emission and backscattering spectrometry using a 2.5 MeV H + beam focussed to ˜4 μm and self-consistent fitting of the data. The geometry of these spherical particles was considered in order to accurately fit the corresponding particle spectrum and therefore to quantify the trace element composition of these particles. The demonstrable self-consistency of this method allows the compositions of most residue particles to be determined unambiguously and with a higher sensitivity to trace elements than conventional methods.

  7. Characterisation of gunshot residue particles using self-consistent ion beam analysis

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, M.J. [University of Surrey Ion Beam Centre, Guildford, GU2 7XH (United Kingdom)], E-mail: m.bailey@surrey.ac.uk; Jeynes, C. [University of Surrey Ion Beam Centre, Guildford, GU2 7XH (United Kingdom)

    2009-06-15

    Individual particles of gunshot residue were studied with particle-induced X-ray emission and backscattering spectrometry using a 2.5 MeV H{sup +} beam focussed to {approx}4 {mu}m and self-consistent fitting of the data. The geometry of these spherical particles was considered in order to accurately fit the corresponding particle spectrum and therefore to quantify the trace element composition of these particles. The demonstrable self-consistency of this method allows the compositions of most residue particles to be determined unambiguously and with a higher sensitivity to trace elements than conventional methods.

  8. Self-consistent tight-binding model of B and N doping in graphene

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Pedersen, Jesper Goor

    2013-01-01

    Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

  9. Self-consistent β functions and emittances of round colliding beams

    Directory of Open Access Journals (Sweden)

    A. V. Otboyev

    1999-10-01

    Full Text Available The flip-flop effect with the linearized beam-beam force is formulated through self-consistent β functions and equilibrium emittances which are both affected by collision. We give the results of two models of emittance dependence. The effect of finite bunch length is also discussed.

  10. Bending rigidities of surfactant bilayers using self-consistent field theory

    NARCIS (Netherlands)

    Leermakers, F.A.M.

    2013-01-01

    Self-consistent field (SCF) theory is used to find bending moduli of surfactant and lipid bilayers. Recently, we successfully applied low-memory search methods to solve the SCF equations. Using these we are now able to directly evaluate the Gaussian bending modulus for molecularly detailed models of

  11. A Hierarchy of Discrete Integrable Coupling System with Self-Consistent Sources

    Directory of Open Access Journals (Sweden)

    Yuqing Li

    2014-01-01

    Full Text Available Integrable coupling system of a lattice soliton equation hierarchy is deduced. The Hamiltonian structure of the integrable coupling is constructed by using the discrete quadratic-form identity. The Liouville integrability of the integrable coupling is demonstrated. Finally, the discrete integrable coupling system with self-consistent sources is deduced.

  12. Enriching Elementary Quantum Mechanics with the Computer: Self-Consistent Field Problems in One Dimension

    Science.gov (United States)

    Bolemon, Jay S.; Etzold, David J.

    1974-01-01

    Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)

  13. Screening effects in a polyelectrolyte brush: self-consistent-field theory

    NARCIS (Netherlands)

    Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.

    2000-01-01

    We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the

  14. Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles

    NARCIS (Netherlands)

    Lindhoud, Saskia; Stuart, Martien A. Cohen; Norde, Willem; Leermakers, Frans A. M.

    2009-01-01

    Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using

  15. Conservation laws and self-consistent sources for a super-CKdV equation hierarchy

    Energy Technology Data Exchange (ETDEWEB)

    Li Li, E-mail: li07099@163.co [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)

    2011-03-14

    From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.

  16. Total energy calculation of perovskite, BaTiO3, by self-consistent ...

    Indian Academy of Sciences (India)

    Unknown

    Krakauer (1990), King-Smith and Vanderbilt (1994)), atomistic modeling (Tinte et al 1999) etc. Another effi- cient method developed for study of oxide compounds is the self-consistent tight binding (SCTB). This method is successfully used for studying two component oxides such as TiO2 (Schelling et al 1998) and MnO2 ( ...

  17. Self-consistent dynamical models for early-type galaxies in the CALIFA Survey

    NARCIS (Netherlands)

    Posti, L.; van de Ven, G.; Binney, J.; Nipoti, C.; Ciotti, L.

    2016-01-01

    We present the first application of self-consistent, continuous models with distribution functions (DFs) depending on the action integrals, to a sample of nearby early-type galaxies in the CALIFA Survey. Each model is axisymmetric, flattened, anisotropic and rotating and the total gravitational

  18. SHORT COMMUNICATION SPECTROPHOTOMETRIC ...

    African Journals Online (AJOL)

    SPECTROPHOTOMETRIC DETERMINATION OF TRACE OXALIC ACID WITH. ZIRCONIUM(IV)-DIBROMOCHLOROARSENAZO COMPLEX. Qing-Zhou Zhai*, Xiao-Xia Zhang and Qing-Zhou Liu. Research Center for Nanotechnology, Changchun University of Science and Technology,. Weixing Road, Changchun 130022, ...

  19. Spectrophotometric investigation of the interactions between cationic (C.I. Basic Blue 9) and anionic (C.I. Acid Blue 25) dyes in adsorption onto extracted cellulose from Posidonia oceanic in single and binary system.

    Science.gov (United States)

    Ben Douissa, Najoua; Dridi-Dhaouadi, Sonia; Mhenni, Mohamed Farouk

    2016-01-01

    Extracted cellulose from Posidonia oceanica was used as an adsorbent for removal of a cationic (Basic blue 9, BB) and anionic textile dye (Acid blue 25, AB) from aqueous solution in single dye system. Characterization of the extracted cellulose and extracted cellulose-dye systems were performed using several techniques such as Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, zeta potential and Boehm acid-base titration method. Adsorption tests showed that the extracted cellulose presented higher adsorption of BB than AB in single dye system, revealing that electrostatic interactions are responsible, in the first instance, for the dye-adsorbent interaction. In single dye systems, the extracted cellulose presented the maximum adsorption capacities of BB and AB at 0.955 mmol.g(-1) and 0.370 mmol.g(-1), respectively. Adsorption experiments of AB dye on extracted cellulose saturated by BB dye exhibited the release of the latter dye from the sorbent which lead to dye-dye interaction in aqueous solution due to electrostatic attraction between both species. Interaction of BB and AB dyes were investigated using spectrophotometric analysis and results demonstrated the formation of a molecular complex detected at wavelengths 510 and 705 nm when anionic (AB) and cationic (BB) dye were taken in equimolar proportions. The adsorption isotherm of AB, taking into account the dye-dye interaction was investigated and showed that BB dye was released proportionately by AB equilibrium concentration. It was also observed that AB adsorption is widely enhanced when the formation of the molecular complex is disadvantaged.

  20. Self-consistent approach for Bose-condensed atoms in optical lattices

    Directory of Open Access Journals (Sweden)

    V.I. Yukalov

    2013-06-01

    Full Text Available Bose atoms in optical lattices are considered at low temperatures and weak interactions, when Bose-Einstein condensate is formed. A self-consistent approach, based on the use of a representative statistical ensemble, is employed, guaranteeing a gapless spectrum of collective excitations and the validity of conservation laws. In order to show that the approach is applicable to both weak and tight binding, the problem is treated in the Bloch as well as in the Wannier representations. Both these ways result in similar expressions that are compared for the self-consistent Hartree-Fock-Bogolubov approximation. A convenient general formula for the superfluid fraction of atoms in an optical lattice is derived.

  1. Self-consistent solution for proximity effect and Josephson current in ballistic graphene SNS Josephson junctions

    Energy Technology Data Exchange (ETDEWEB)

    Black-Schaffer, Annica M.

    2010-04-06

    We use a tight-binding Bogoliubov-de Gennes (BdG) formalism to self-consistently calculate the proximity effect, Josephson current, and local density of states in ballistic graphene SNS Josephson junctions. Both short and long junctions, with respect to the superconducting coherence length, are considered, as well as different doping levels of the graphene. We show that self-consistency does not notably change the current-phase relationship derived earlier for short junctions using the non-selfconsistent Dirac-BdG formalism but predict a significantly increased critical current with a stronger junction length dependence. In addition, we show that in junctions with no Fermi level mismatch between the N and S regions superconductivity persists even in the longest junctions we can investigate, indicating a diverging Ginzburg-Landau superconducting coherence length in the normal region.

  2. Self-consistent field theory based molecular dynamics with linear system-size scaling

    Energy Technology Data Exchange (ETDEWEB)

    Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

    2014-04-07

    We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

  3. Analytical Parameterization of Self-Consistent Polycrystal Mechanics: Fast Calculation of Upper Mantle Anisotropy

    CERN Document Server

    Goulding, Neil J; Castelnau, Olivier; Walker, Andrew M; Wookey, James

    2014-01-01

    Progressive deformation of upper mantle rocks via dislocation creep causes their constituent crystals to take on a non-random orientation distribution (crystallographic preferred orientation or CPO) whose observable signatures include shear-wave splitting and azimuthal dependence of surface wave speeds. Comparison of these signatures with mantle flow models thus allows mantle dynamics to be unraveled on global and regional scales. However, existing self-consistent models of CPO evolution are computationally expensive when used in 3-D and/or time-dependent convection models. Here we propose a new method, called ANPAR, which is based on an analytical parameterisation of the crystallographic spin predicted by the second-order (SO) self-consistent theory. Our parameterisation runs approximately 2-3 x 10^4 times faster than the SO model and fits its predictions for CPO and crystallographic spin with a variance reduction > 99%. We illustrate the ANPAR model predictions for three uniform deformations (uniaxial compr...

  4. Thermodynamic approach to the interpretation of self-consistent pressure profiles in a tokamak

    Science.gov (United States)

    Dyabilin, K. S.; Razumova, K. A.

    2015-09-01

    The phenomenon of invariable pressure profiles in tokamaks is interpreted in the framework of the thermodynamic approach suggesting that invariable self-consistent states correspond to the minimum of free energy. Solutions qualitatively consistent with the experiment are obtained under the assumption that the mechanism for the formation of self-consistent profiles is directly related to equilibrium diamagnetic currents. The dynamics of the system and specific transport phenomena, such as energy and particle pinching and a decrease in the local density under auxiliary electron cyclotron resonance heating (density pump-out), are analyzed in the vicinity of an equilibrium state characterized by a stable pressure profile. The scaling for the energy confinement time deduced from the transport model agrees qualitatively with the ITER scaling based on the analysis of experimental data obtained in many tokamaks. The possibility of using generalized Tsallis statistics to analyze pressure profiles is considered.

  5. Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials

    Energy Technology Data Exchange (ETDEWEB)

    Alasia, F. [Dipartimento di Fisica, Universita di Milano, via Celoria 16, I-20133 Milano (Italy); Serra, L. [Departament de Fisica, Universitat de les Illes Balears, E-07071 Palma de Mallorca (Spain); Broglia, R.A. [Dipartimento di Fisica, Universita di Milano, Via Celoria 16, I-20133 Milano (Italy)]|[Istituto Nazionale di Fisica Nucleare, Sezione di Milano, via Celoria 16, I-20133 Milano (Italy)]|[The Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen (Denmark); Van Giai, N. [Division de Physique Theorique, Institut de Physique Nucleaire, F-91406 Orsay Cedex (France); Lipparini, E. [Dipartimento di Fisica, Universita degli Studi di Trento, Trento, I-38050 Povo Trento (Italy)]|[Gruppo Collegato, Istituto Nationale di Fisica Nucleare, Trento I-38050 Povo Trento (Italy); Roman, H.E. [Institut fur Theoretische Physik, Universitaet Giessen, Heinrich-Buff-Ring 16, 35392 Giessen (Germany)

    1995-09-15

    Using realistic nonlocal pseudopotentials to describe ion-valence electron interaction, we perform self-consistent calculations of ground and excited states of spherical alkali-metal clusters within the local-density approximation. The ion pseudopotential is uniformly averaged in the cluster sphere within the proposed pseudopotential jellium model. It is found that in small clusters, pseudopotentials lead to predictions that strongly improve those of the jellium model and are very close to the results found previously with pseudo-Hamiltonians.

  6. Self-consistent calculations in spherical metal clusters with uniformly averaged realistic pseudopotentials

    Science.gov (United States)

    Alasia, F.; Serra, Ll.; Broglia, R. A.; van Giai, Nguyen; Lipparini, E.; Roman, H. E.

    1995-09-01

    Using realistic nonlocal pseudopotentials to describe ion-valence electron interaction, we perform self-consistent calculations of ground and excited states of spherical alkali-metal clusters within the local-density approximation. The ion pseudopotential is uniformly averaged in the cluster sphere within the proposed pseudopotential jellium model. It is found that in small clusters, pseudopotentials lead to predictions that strongly improve those of the jellium model and are very close to the results found previously with pseudo-Hamiltonians.

  7. Generalized Volterra lattices: Binary Darboux transformations and self-consistent sources

    Science.gov (United States)

    Müller-Hoissen, F.; Chvartatskyi, O.; Toda, K.

    2017-03-01

    We study two families of matrix versions of generalized Volterra (or Bogoyavlensky) lattice equations. For each family, the equations arise as reductions of a partial differential-difference equation in one continuous and two discrete variables, which is a realization of a general integrable equation in bidifferential calculus. This allows to derive a binary Darboux transformation and also self-consistent source extensions via general results of bidifferential calculus. Exact solutions are constructed from the simplest seed solutions.

  8. Self-consistent Green’s-function technique for surfaces and interfaces

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1991-01-01

    We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short ra...... surface energies in close agreement with values derived from surface tensions of the liquid metals, and work functions that deviate less than 10% from the experimental values.......We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short...... ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find...

  9. Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim

    2013-10-01

    Progress is reported on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge. This extends previous work to include self-consistent zonal flows and their effects. The previous work addressed simulation of L-mode tokamak edge turbulence using the turbulence code BOUT that solves Braginskii-based plasma fluid equations in tokamak edge domain. The calculations use realistic single-null geometry and plasma parameters of the DIII-D tokamak and produce fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

  10. Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim

    2013-10-01

    Progress on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge is summarized in this mini-conference talk. A more detailed report on this work is presented in a poster at this conference. This work extends our previous work to include self-consistent zonal flows and their effects. The previous work addressed the simulation of L-mode tokamak edge turbulence using the turbulence code BOUT. The calculations used realistic single-null geometry and plasma parameters of the DIII-D tokamak and produced fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the US Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

  11. Self-Consistent Ring Current/Electromagnetic Ion Cyclotron Waves Modeling

    Science.gov (United States)

    Khazanov, G. V.; Gamayunov, K.; Gallagher, D.

    2006-12-01

    The self-consistent treatment of ring current (RC) ion dynamics and electromagnetic ion cyclotron (EMIC) waves, which are thought to exert important influences on dynamic ion evolution and are an important missing element in our understanding of the storm-and recovery-time ring current evolution. For example, the EMIC waves cause the RC decay on a time scale of about one hour or less during the main phase of storms. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Under certain conditions, relativistic electrons, with energies ~1 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is a critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMIC waves in global dynamic modeling of self-consistent RC - EMIC waves coupling. The results of our newly developed model will be presented, focusing mainly on the dynamics of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We will also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  12. Spectrophotometric Analysis of Caffeine

    Directory of Open Access Journals (Sweden)

    Showkat Ahmad Bhawani

    2015-01-01

    Full Text Available The nature of caffeine reveals that it is a bitter white crystalline alkaloid. It is a common ingredient in a variety of drinks (soft and energy drinks and is also used in combination with various medicines. In order to maintain the optimum level of caffeine, various spectrophotometric methods have been developed. The monitoring of caffeine is very important aspect because of its consumption in higher doses that can lead to various physiological disorders. This paper incorporates various spectrophotometric methods used in the analysis of caffeine in various environmental samples such as pharmaceuticals, soft and energy drinks, tea, and coffee. A range of spectrophotometric methodologies including chemometric techniques and derivatization of spectra have been used to analyse the caffeine.

  13. Spectrophotometric Determination of Ezetimibe

    Directory of Open Access Journals (Sweden)

    P. Baby Sudha Lakshmi

    2010-01-01

    Full Text Available Two simple, sensitive, selective and accurate spectro-photometric methods (Method A and Method B for the determination of eztimibe in bulk drug and pharmaceutical formulations (tablets have been described. Method A and B are based on the redox/complex formation reaction of drug with 1,10-phenanthroline and hexacyano-ferrate(III in presence of ferric chloride to form coloured chromogens exhibiting λmax at 510 and 740 nm respectively. The results of analysis for the two methods have been validated statistically and by recovery studies. The results are compared with those obtained using UV spectrophotometric method in alcohol at 231.7 nm.

  14. New Dynamic Self-Consistent Mathematical Model and Torque Characteristics of Permanent-Magnet Synchronous Motors with Magnetic Cross-Coupling

    Science.gov (United States)

    Shinnaka, Shinji

    This paper proposes a new dynamic mathematical model of permanent-magnet synchronous motors (PMSMs) with magnetic cross-coupling and presents a new analysis of the torque characteristics of the motors. Generally speaking, dynamic mathematical models used for the design and analysis of PMSM control systems must consist of three basic equations that describe the main motor characteristics as an electrical circuit, torque generator, and electromechanical energy converter. In order to obtain reasonably compact models, some characteristics have to be approximated. However, in the case where the approximations used in the three basic equations are different from each other, the dynamic mathematical model often loses self-consistency and becomes self-contradictory. The proposed model, which takes the magnetic cross-coupling into account, is self-consistent and compact, and its effectiveness is validated by experimental data. Using the self-consistency and compactness, this study presents a new analysis of the torque characteristics of PMSMs, focusing on efficient torque generation.

  15. Integrable couplings of C-KdV equations hierarchy with self-consistent sources associated with sl-tilde(4)

    Energy Technology Data Exchange (ETDEWEB)

    Yu Fajun [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)], E-mail: yfajun@163.com; Li Li [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)

    2009-04-20

    We present a kind of integrable couplings of soliton equations hierarchy with self-consistent sources by using of loop algebra sl-tilde(4). As an application, a hierarchy of C-KdV equations with self-consistent sources is derived through loop algebra sl-tilde(2). Furthermore, we construct a new integrable couplings of the C-KdV soliton hierarchy with self-consistent sources by using of the enlarged loop algebra sl-tilde(4)

  16. Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors.

    Science.gov (United States)

    He, Jiangang; Franchini, Cesare

    2017-08-16

    In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization (PEAD) method and making use of the relation α = 1/ε. Our materials dataset is formed by 30 compounds covering a wide range of band gaps and dielectric properties, and includes materials with a wide spectrum of application as thermoelectrics, photocatalysis, photovoltaics, transparent conducting oxides, and refractory materials. Our results show that the scPBE0 functional provides better band gaps than the non self-consistent hybrids PBE0 and HSE06, but scPBE0 does not show significant improvement on the description of the static dielectric constants. Overall, the scPBE0 data exhibit a mean absolute percentage error of 14 % (band gaps) and 10 % (α = 1/ε). For materials with weak dielectric screening and large excitonic biding energies scPBE0, unlike PBE0 and HSE06, overestimates the band gaps, but the value of the gap become very close to the experimental value when excitonic effects are included (e.g. for SiO2). However, special caution must be given to the compounds with small band gaps due to the tendency of scPBE0 to overestimate the dielectric constant in proximity of the metallic limit. © 2017 IOP Publishing Ltd.

  17. Pathological behavior of the open-shell restricted self-consistent-field equations

    Energy Technology Data Exchange (ETDEWEB)

    Moscardo, F.; Alvarez-Collado, J.R.

    1979-02-01

    The possible solutions of open-shell restricted self-consistent-field equations for a doublet are studied for Li and Na atoms, according to the values of the parameters implied in those equations. A similar behavior, characterized by the presence of several variational solutions is observed in both atoms. Some of these solutions can be assigned to excited configurations. Excitation energies are in good agreement with experimental data. Doublet stability for the solutions obtained has been studied, discussing the saddle-point character present in those solutions associated to excited configurations.

  18. Thermal Conductivity of One-Dimensional Lattices with Self-Consistent Heat Baths: A Heuristic Derivation

    Science.gov (United States)

    Li, Nianbei; Li, Baowen

    2009-04-01

    We derive the thermal conductivities of one-dimensional harmonic and anharmonic lattices with self-consistent heat baths from the single-mode relaxation time (SMRT) approximation. For harmonic lattice, we obtain the same result as previous works. However, our approach is heuristic and reveals phonon picture explicitly within the heat transport process. The results for harmonic and anharmonic lattices are compared with numerical calculations from Green-Kubo formula. The consistency between derivation and simulation strongly supports that effective (renormalized) phonons are energy carriers in anharmonic lattices although there exist some other excitations such as solitons and breathers.

  19. Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics

    DEFF Research Database (Denmark)

    Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander

    2015-01-01

    space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical ab initio approach. We present a self-consistent hydrodynamic model (SC-HDM), where both the ground state and the excited state...... properties of an inhomogeneous electron gas can be determined. With this method we are able to explain the size-dependent surface resonance shifts of Na and Ag nanowires and nanospheres. The results we obtain are in good agreement with experiments and more advanced quantum methods. The SC-HDM gives accurate...

  20. Locally self-consistent Green’s function approach to the electronic structure problem

    DEFF Research Database (Denmark)

    Abrikosov, I.A.; Simak, S.I.; Johansson, B.

    1997-01-01

    The locally self-consistent Green's function (LSGF) method is an order-N method for calculation of the electronic structure of systems with an arbitrary distribution of atoms of different kinds on an underlying crystal lattice. For each atom Dyson's equation is used to solve the electronic multiple...... scattering problem in a local interaction zone (LIZ) embedded in an effective medium judiciously chosen to minimize the size of the, LIZ. The excellent real-space convergence of the LSGF calculations and the reliability of its results are demonstrated for a broad spectrum of metallic alloys with different...

  1. Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

    DEFF Research Database (Denmark)

    Zecevic, Miroslav; Pantleon, Wolfgang; Lebensohn, Ricardo A.

    2017-01-01

    In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. This paper is concerned with the time integration and subsequent use....... It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. The proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more...

  2. Self-consistent Capacitance-Voltage Characterization of Gate-all-around Graded Nanowire Transistor

    OpenAIRE

    Khan, Saeed Uz Zaman; Hossain, Md. Shafayat; Hossen, Md. Obaidul; Rahman, Fahim Ur; Zaman, Rifat; Khosru, Quazi D. M.

    2014-01-01

    This paper presents a self-consistent numerical model for calculating the charge profile and gate capacitance and therefore obtaining C-V characterization for a gate-all-around graded nanowire MOSFET with a high mobility axially graded In0.75Ga0.25As + In0.53Ga0.47As channel incorporating strain and atomic layer deposited Al2O3/20nm Ti gate. C-V characteristics with introduction and variation of In-composition grading and also grading in doping concentration are explored.Finite element method...

  3. Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations

    Directory of Open Access Journals (Sweden)

    Matt Challacombe

    2014-03-01

    Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.

  4. Self-consistent orbital evolution of a particle around a Schwarzschild black hole.

    Science.gov (United States)

    Diener, Peter; Vega, Ian; Wardell, Barry; Detweiler, Steven

    2012-05-11

    The motion of a charged particle is influenced by the self-force arising from the particle's interaction with its own field. In a curved spacetime, this self-force depends on the entire past history of the particle and is difficult to evaluate. As a result, all existing self-force evaluations in curved spacetime are for particles moving along a fixed trajectory. Here, for the first time, we overcome this long-standing limitation and present fully self-consistent orbits and waveforms of a scalar charged particle around a Schwarzschild black hole.

  5. Self-consistent Green's function calculation of the nucleon mean free path.

    Science.gov (United States)

    Rios, Arnau; Somà, Vittorio

    2012-01-06

    The extension of Green's functions techniques to the complex energy plane provides access to fully dressed quasiparticle properties from a microscopic perspective. Using self-consistent ladder self-energies, we find both spectra and lifetimes of such quasiparticles in nuclear matter. With a consistent choice of the group velocity, the nucleon mean-free path can be computed. Our results indicate that, for energies above 50 MeV at densities close to saturation, a nucleon has a mean-free path of 4 to 5 fm.

  6. Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

    Science.gov (United States)

    Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.

    2015-01-01

    We implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

  7. VCSEL modeling with self-consistent models: From simple approximations to comprehensive numerical analysis

    Science.gov (United States)

    Dems, Maciej; Beling, Piotr; Gebski, Marcin; Piskorski, Łukasz; Walczak, Jarosław; Kuc, Maciej; Frasunkiewicz, Leszek; Wasiak, Michał; Sarzała, Robert; Czyszanowski, Tomasz

    2015-03-01

    In the talk we show the process of modeling complete physical properties of VCSELs and we present a step-by-step development of its complete multi-physics model, gradually improving its accuracy. Then we introduce high contrast gratings to the VCSEL design, which strongly complicates its optical modeling, making the comprehensive multi-physics VCSEL simulation a challenging task. We show, however, that a proper choice of a self-consistent simulation algorithm can still make such a simulation a feasible one, which is necessary for an efficient optimization of the laser prior to its costly manufacturing.

  8. Homogenization of Periodic Masonry Using Self-Consistent Scheme and Finite Element Method

    Science.gov (United States)

    Kumar, Nitin; Lambadi, Harish; Pandey, Manoj; Rajagopal, Amirtham

    2016-01-01

    Masonry is a heterogeneous anisotropic continuum, made up of the brick and mortar arranged in a periodic manner. Obtaining the effective elastic stiffness of the masonry structures has been a challenging task. In this study, the homogenization theory for periodic media is implemented in a very generic manner to derive the anisotropic global behavior of the masonry, through rigorous application of the homogenization theory in one step and through a full three-dimensional behavior. We have considered the periodic Eshelby self-consistent method and the finite element method. Two representative unit cells that represent the microstructure of the masonry wall exactly are considered for calibration and numerical application of the theory.

  9. Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

    DEFF Research Database (Denmark)

    Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika

    1994-01-01

    to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.......Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared...

  10. SHORT COMMUNICATION KINETIC SPECTROPHOTOMETRIC ...

    African Journals Online (AJOL)

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    ABSTRACT. ABSTRACT. A novel catalytic kinetic spectrophotometric method for the determination of iron is developed based on the catalytic effect of Fe(III) on the oxidation reaction of p-acetylarsenazo(ASApA) by potassium periodate. Maximum absorbance of the Fe(III)-ASApA-KIO4 system in 8.0 × 10-3 M sulfuric acid ...

  11. CATALYTIC KINETIC SPECTROPHOTOMETRIC DETERMINATION ...

    African Journals Online (AJOL)

    Based on the property that in 0.12 M sulfuric acid medium titanium(IV) catalyzes the discoloring reaction of DBS-arsenazo oxidized by potassium bromate, a new catalytic kinetic spectrophotometric method for the determination of trace titanium (IV) was developed. The linear range of the determination of titanium is

  12. SHORT COMMUNICATION SPECTROPHOTOMETRIC ...

    African Journals Online (AJOL)

    a

    ABSTRACT. The interaction of neutral red (NR) with yeast RNA (yRNA) was studied by UV-Vis spectrophotometry to develop a simple spectrophotometric method for the determination yRNA. NR exhibited a maximum absorption peak at 528 nm in a Britton-Robinson (B-R) buffer solution of pH 4.0. After the addition of.

  13. Self-consistent simulations and analysis of the coupled-bunch instability for arbitrary multibunch configurations

    Directory of Open Access Journals (Sweden)

    Gabriele Bassi

    2016-02-01

    Full Text Available A novel algorithm for self-consistent simulations of long-range wakefield effects has been developed and applied to the study of both longitudinal and transverse coupled-bunch instabilities at NSLS-II. The algorithm is implemented in the new parallel tracking code space (self-consistent parallel algorithm for collective effects discussed in the paper. The code is applicable for accurate beam dynamics simulations in cases where both bunch-to-bunch and intrabunch motions need to be taken into account, such as chromatic head-tail effects on the coupled-bunch instability of a beam with a nonuniform filling pattern, or multibunch and single-bunch effects of a passive higher-harmonic cavity. The numerical simulations have been compared with analytical studies. For a beam with an arbitrary filling pattern, intensity-dependent complex frequency shifts have been derived starting from a system of coupled Vlasov equations. The analytical formulas and numerical simulations confirm that the analysis is reduced to the formulation of an eigenvalue problem based on the known formulas of the complex frequency shifts for the uniform filling pattern case.

  14. A Self-Consistent Model for Thermal Oxidation of Silicon at Low Oxide Thickness

    Directory of Open Access Journals (Sweden)

    Gerald Gerlach

    2016-01-01

    Full Text Available Thermal oxidation of silicon belongs to the most decisive steps in microelectronic fabrication because it allows creating electrically insulating areas which enclose electrically conductive devices and device areas, respectively. Deal and Grove developed the first model (DG-model for the thermal oxidation of silicon describing the oxide thickness versus oxidation time relationship with very good agreement for oxide thicknesses of more than 23 nm. Their approach named as general relationship is the basis of many similar investigations. However, measurement results show that the DG-model does not apply to very thin oxides in the range of a few nm. Additionally, it is inherently not self-consistent. The aim of this paper is to develop a self-consistent model that is based on the continuity equation instead of Fick’s law as the DG-model is. As literature data show, the relationship between silicon oxide thickness and oxidation time is governed—down to oxide thicknesses of just a few nm—by a power-of-time law. Given by the time-independent surface concentration of oxidants at the oxide surface, Fickian diffusion seems to be neglectable for oxidant migration. The oxidant flux has been revealed to be carried by non-Fickian flux processes depending on sites being able to lodge dopants (oxidants, the so-called DOCC-sites, as well as on the dopant jump rate.

  15. Validation study of the magnetically self-consistent inner magnetosphere model RAM-SCB

    Science.gov (United States)

    Yu, Yiqun; Jordanova, Vania; Zaharia, Sorin; Koller, Josef; Zhang, Jichun; Kistler, Lynn M.

    2012-03-01

    The validation of the magnetically self-consistent inner magnetospheric model RAM-SCB developed at Los Alamos National Laboratory is presented here. The model consists of two codes: a kinetic ring current-atmosphere interaction model (RAM) and a 3-D equilibrium magnetic field code (SCB). The validation is conducted by simulating two magnetic storm events and then comparing the model results against a variety of satellite in situ observations, including the magnetic field from Cluster and Polar spacecraft, ion differential flux from the Cluster/CODIF (Composition and Distribution Function) analyzer, and the ground-based SYM-H index. The model prediction of the magnetic field is in good agreement with observations, which indicates the model's capability of representing well the inner magnetospheric field configuration. This provides confidence for the RAM-SCB model to be utilized for field line and drift shell tracing, which are needed in radiation belt studies. While the SYM-H index, which reflects the total ring current energy content, is generally reasonably reproduced by the model using the Weimer electric field model, the modeled ion differential flux clearly depends on the electric field strength, local time, and magnetic activity level. A self-consistent electric field approach may be needed to improve the model performance in this regard.

  16. Self-consistent generation of continental crust in global mantle convection models

    Science.gov (United States)

    Jain, Charitra; Rozel, Antoine; Tackley, Paul

    2017-04-01

    Numerical modeling commonly shows that mantle convection and continents have strong feedbacks on each other (Philips and Coltice, JGR 2010; Heron and Lowman, JGR 2014), but the continents are always inserted a priori while basaltic (oceanic) crust is generated self-consistently in such models (Rolf et al., EPSL 2012). We aim to implement self-consistent generation of continental crust in global models of mantle convection using StagYY (Tackley, PEPI 2008). The silica-rich continental crust appears to have been formed by fractional melting and crystallization in episodes of relatively rapid growth from late Archean to late Proterozoic eras (3-1 Ga) (Hawkesworth & Kemp, Nature 2006). It takes several stages of differentiation to generate continental crust. First, the basaltic magma is extracted from the pyrolitic mantle. Second, it goes through eclogitic transformation and then partially melts to form Na-rich Tonalite-Trondhjemite-Granodiorite (TTG) which rise to form proto-continents (Rudnick, Nature 1995; Herzberg & Rudnick, Lithos 2012). TTGs dominate the grey gneiss complexes which make up most of the continental crust. Based on the melting conditions proposed by Moyen (Lithos, 2011), we parameterize TTG formation and henceforth, the continental crust. Continental crust can also be destroyed by subduction or delamination. We will investigate continental growth and destruction history in the models spanning the age of the Earth.

  17. The self-consistent field model for Fermi systems with account of three-body interactions

    Directory of Open Access Journals (Sweden)

    Yu.M. Poluektov

    2015-12-01

    Full Text Available On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are obtained. It is shown that the delta-like three-body interaction gives no contribution into the self-consistent field, and the description of three-body forces requires their nonlocality to be taken into account. The spatially uniform system is considered in detail, and on the basis of the developed microscopic approach general formulas are derived for the fermion's effective mass and the system's equation of state with account of contribution from three-body forces. The effective mass and pressure are numerically calculated for the potential of "semi-transparent sphere" type at zero temperature. Expansions of the effective mass and pressure in powers of density are obtained. It is shown that, with account of only pair forces, the interaction of repulsive character reduces the quasiparticle effective mass relative to the mass of a free particle, and the attractive interaction raises the effective mass. The question of thermodynamic stability of the Fermi system is considered and the three-body repulsive interaction is shown to extend the region of stability of the system with the interparticle pair attraction. The quasiparticle energy spectrum is calculated with account of three-body forces.

  18. An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.

    Science.gov (United States)

    Ding, Kun; Chan, Che Ting

    2017-12-28

    Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface. © 2017 IOP Publishing Ltd.

  19. Analytical and numerical analysis of self-consistent whistler wave Hamiltonian

    Science.gov (United States)

    Crabtree, C.; Ganguli, G.; Tejero, E. M.

    2017-11-01

    The nonlinear evolution of a self-consistent Hamiltonian model for the interaction of resonant electrons with a parallel propagating whistler wave is investigated. Two cases are analyzed. The first case involves the perfectly resonant interaction between the whistler and electrons and exhibits features similar to previously considered single wave models. The second case involves a slightly off resonant interaction which leads to an amplitude modulation of the wave that resembles the amplitude modulation observed of whistler mode chorus in the radiation belts. Simple empirical models for the periodic evolution of the amplitude and phase of the wave are developed so that test-particle motion can be analyzed. It is shown that the formation in phase space of two clumps of particles in the modulated mode is due to a second order island chain in phase space. A single macro-particle approximation is developed to self-consistently model the resonant mode evolution and a two macro-particle approximation is developed for the modulated mode.

  20. Self-consistent theory of finite Fermi systems and Skyrme–Hartree–Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V. [National Research Center Kurchatov Institute (Russian Federation)

    2016-11-15

    Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surface excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.

  1. Self-consistent modeling of laminar electrohydrodynamic plumes from ultra-sharp needles in cyclohexane

    Science.gov (United States)

    Becerra, Marley; Frid, Henrik; Vázquez, Pedro A.

    2017-12-01

    This paper presents a self-consistent model of electrohydrodynamic (EHD) laminar plumes produced by electron injection from ultra-sharp needle tips in cyclohexane. Since the density of electrons injected into the liquid is well described by the Fowler-Nordheim field emission theory, the injection law is not assumed. Furthermore, the generation of electrons in cyclohexane and their conversion into negative ions is included in the analysis. Detailed steady-state characteristics of EHD plumes under weak injection and space-charge limited injection are studied. It is found that the plume characteristics far from both electrodes and under weak injection can be accurately described with an asymptotic simplified solution proposed by Vazquez et al. ["Dynamics of electrohydrodynamic laminar plumes: Scaling analysis and integral model," Phys. Fluids 12, 2809 (2000)] when the correct longitudinal electric field distribution and liquid velocity radial profile are used as input. However, this asymptotic solution deviates from the self-consistently calculated plume parameters under space-charge limited injection since it neglects the radial variations of the electric field produced by a high-density charged core. In addition, no significant differences in the model estimates of the plume are found when the simulations are obtained either with the finite element method or with a diffusion-free particle method. It is shown that the model also enables the calculation of the current-voltage characteristic of EHD laminar plumes produced by electron field emission, with good agreement with measured values reported in the literature.

  2. Large-Scale Self-Consistent Simulation of Multilayered Graphene Devices

    Science.gov (United States)

    Areshkin, Denis; Nikolić, Branislav K.

    2008-03-01

    We use the Density Functional Theory-based Self-Consistent Environment-Dependent Tight-Binding (SC-EDTB) and self-consistent Non-equilibrium Green function formalism (NEGF) to test the all-graphene multilayer circuit concept. The key element of multi-layered circuits, which are expected to become available through press-print technology, is the heavily perforated graphene layer. The latter serves as an electrical insulator due to its relatively large band gap, and poor ballistic coupling to the conductive parts of the circuit. High bias I-V characteristics for various normally-ON and normally-OFF transistor configurations were simulated, and transistor tolerance to manufacturing defects and imperfections was tested. The usage of SC-EDTB-NEGF makes it possible to model quantum transport through realistic devices composed of large number of carbon atoms (˜10000), which are within the reach of presently available processing techniques. Other circuit elements, such as electric interconnects between different layers, wire crossings, and electric interconnects within the same layer are also considered.

  3. Fractional charge and spin errors in self-consistent Green's function theory.

    Science.gov (United States)

    Phillips, Jordan J; Kananenka, Alexei A; Zgid, Dominika

    2015-05-21

    We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.

  4. Self-consistent Green's function method for dilute nitride conduction band structure.

    Science.gov (United States)

    Seifikar, Masoud; O'Reilly, Eoin P; Fahy, Stephen

    2014-09-10

    We present a self-consistent Green's function (SCGF) approach for the Anderson many-impurity model to calculate the band dispersion and density of states near the conduction band edge in GaN(x)As(1-x) dilute nitride alloys. Two different models of the N states have been studied to investigate the band structure of these materials: (1) the two-band model, which assumes all N states have the same energy, EN; (2) a model which includes a full distribution of N states obtained by allowing for direct interaction between N sites. The density of states, projected onto extended and localised states, calculated by the SCGF two-band model, are in excellent agreement with those previously obtained in supercell calculations and reveal a gap in the density of states just above E(N), in contrast with the results of previous non-self-consistent Green's function calculations. However, including the full distribution of N states in a SCGF calculation removes this gap, in agreement with experiment.

  5. A Self-Consistent Plasma-Sheath Model for the Inductively Coupled Plasma Reactor

    Science.gov (United States)

    Bose, Deepak; Govindam, T. R.; Meyyappan, M.

    2000-01-01

    Accurate determination of ion flux on a wafer requires a self-consistent, multidimensional modeling of plasma reactor that adequately resolves the sheath region adjoining the wafer. This level of modeling is difficult to achieve since non-collisional sheath lengths are usually 3-4 orders of magnitude smaller than the reactor scale. Also, the drift-diffusion equations used for ion transport becomes invalid in the sheath since the ion frictional force is no longer in equilibrium with drift and diffusion forces. The alternative is to use a full momentum equation for each ionic species. In this work we will present results from a self-consistent reactor scale-sheath scale model for 2D inductively coupled plasmas. The goal of this study is to improve the modeling capabilities and assess the importance of additional physics in determining important reactor performance features, such as the ion flux uniformity, coil frequency and configuration effects, etc. Effect of numerical dissipation on the solution quality will also be discussed.

  6. A self-consistency check for unitary propagation of Hawking quanta

    Science.gov (United States)

    Baker, Daniel; Kodwani, Darsh; Pen, Ue-Li; Yang, I.-Sheng

    2017-11-01

    The black hole information paradox presumes that quantum field theory in curved space-time can provide unitary propagation from a near-horizon mode to an asymptotic Hawking quantum. Instead of invoking conjectural quantum-gravity effects to modify such an assumption, we propose a self-consistency check. We establish an analogy to Feynman’s analysis of a double-slit experiment. Feynman showed that unitary propagation of the interfering particles, namely ignoring the entanglement with the double-slit, becomes an arbitrarily reliable assumption when the screen upon which the interference pattern is projected is infinitely far away. We argue for an analogous self-consistency check for quantum field theory in curved space-time. We apply it to the propagation of Hawking quanta and test whether ignoring the entanglement with the geometry also becomes arbitrarily reliable in the limit of a large black hole. We present curious results to suggest a negative answer, and we discuss how this loss of naive unitarity in QFT might be related to a solution of the paradox based on the soft-hair-memory effect.

  7. Numerical search of discontinuities in self-consistent potential energy surfaces

    Science.gov (United States)

    Dubray, N.; Regnier, D.

    2012-10-01

    Potential energy surfaces calculated with self-consistent mean-field methods are a very powerful tool, since their solutions are, in theory, global minima of the non-constrained subspace. However, this minimization leads to an incertitude concerning the saddle points, that can sometimes be no longer saddle points in larger constrained subspaces (fake saddle points), or can be missing on a trajectory (missing saddle points). These phenomena are the consequences of discontinuities of the self-consistent potential energy surfaces (SPESs). These discontinuities may have important consequences, since they can, for example, hide the real height of an energy barrier, and avoid any use of an SPES for further dynamical calculations, barrier penetrability estimations, or trajectory predictions. Discontinuities are not related to the quality of the production of an SPES, since even a perfectly converged SPES with an ideally fine mesh can be discontinuous. In this paper we explain what the discontinuities are, their consequences, and their origins. We then propose a numerical method to detect and identify discontinuities on a given SPES, and finally we discuss what the best ways are to transform a discontinuous SPES into a continuous one.

  8. Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures

    Science.gov (United States)

    Sano, Nobuyuki

    2011-03-01

    It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.

  9. Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets

    Science.gov (United States)

    Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane

    2017-12-01

    Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff < 2700 K and has a significant effect on the structure and the spectrum of the atmosphere for Teff < 2400 K. We have compared the synthetic spectra of our models with observed spectra and found that they fit the spectra of mid- to late-type M-dwarfs and early-type L-dwarfs well. The geometrical extension of the atmospheres (at τ = 1) changes with wavelength resulting in a flux variation of 10%. This translates into a change in geometrical extension of the atmosphere of about 50 km, which is the quantitative basis for exoplanetary transit spectroscopy. We also test DRIFT-MARCS for an example exoplanet and demonstrate that our simulations reproduce the Spitzer observations for WASP-19b rather well for Teff = 2600 K, log (g) = 3.2 and solar abundances. Our model points at an exoplanet with a deep cloud-free atmosphere with a substantial

  10. Wetting of polymer liquids: Monte Carlo simulations and self-consistent field calculations

    CERN Document Server

    Müller, M

    2003-01-01

    Using Monte Carlo simulations and self-consistent field (SCF) theory we study the surface and interface properties of a coarse grained off-lattice model. In the simulations we employ the grand canonical ensemble together with a reweighting scheme in order to measure surface and interface free energies and discuss various methods for accurately locating the wetting transition. In the SCF theory, we use a partial enumeration scheme to incorporate single-chain properties on all length scales and use a weighted density functional for the excess free energy. The results of various forms of the density functional are compared quantitatively to the simulation results. For the theory to be accurate, it is important to decompose the free energy functional into a repulsive and an attractive part, with different approximations for the two parts. Measuring the effective interface potential for our coarse grained model we explore routes for controlling the equilibrium wetting properties. (i) Coating of the substrate by an...

  11. Dynamical self-consistent description of exotic structures in nuclear matter at subnuclear densities

    CERN Document Server

    de la Mota, Virginia; Figerou, Sébastien

    2010-01-01

    We investigate the occurrence of exotic structures in nuclear matter at subnuclear densities within the framework of the dywan model. This approach, developed ab initio for the description of nuclear collisions, is a microscopic dynamical approach in which the numerical treatment makes use of wavelet representation techniques. Before tackling the effects of multi-particle correlations on the overall dynamics, we focused the present work on the study of cold matter within a pure mean field description. Starting from inhomogeneous initial conditions provided by an arrangement of nuclei located on an initial crystalline lattice, the exotic structures result from the dynamical self-consistent evolution. The nuclear system can freely self-organize, it can modify or even break the lattice structure and the initial symmetries of matter distribution. This approach goes beyond the Wigner-Seitz approximation and no assumption of final shapes of matter is made. In this framework, different effects, as the sensitivity of...

  12. The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

    Energy Technology Data Exchange (ETDEWEB)

    Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F. [DAM, CEA, Arpajon (France); Robin, C. [Western Michigan University, Department of Physics, Kalamazoo, MI (United States)

    2017-03-15

    The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)

  13. Self-consistent gyrokinetic Vlasov-Maxwell system for nonlinear processes in plasmas

    Science.gov (United States)

    Liu, Pengfei; Zhang, Wenlu; Dong, Chao; Lin, Jingbo; Lin, Zhihong

    2017-10-01

    A self-consistent gyrokinetic Vlasov-Maxwell system which is capable of studying phenomenons related to ponderomotive force is developed with long wavelength approximation and background Maxwellian distribution in the present of electromagnetic fluctuations. According to the ordering analysis, the introduction of quadratic Hamiltonian would raise the order of the Vlasov-Maxwell system. Therefore, guiding-center transformation is proceeded up to the order of ɛB2, and gyrocenter transformation is proceeded up to the order of ɛδ2. And higher order terms of the first order gyrocenter Hamiltonian H1 and gauge field S1 are brought back. In this way, effects are also presented which are resulted from the inhomogeneities of equilibrium profile but the curvature of equilibrium magnetic field on the moments of distribution.

  14. Analysis of Bidirectional Associative Memory using Self-consistent Signal to Noise Analysis and Statistical Neurodynamics

    Science.gov (United States)

    Shouno, Hayaru; Kido, Shoji; Okada, Masato

    2004-09-01

    Bidirectional associative memory (BAM) is a kind of an artificial neural network used to memorize and retrieve heterogeneous pattern pairs. Many efforts have been made to improve BAM from the the viewpoint of computer application, and few theoretical studies have been done. We investigated the theoretical characteristics of BAM using a framework of statistical-mechanical analysis. To investigate the equilibrium state of BAM, we applied self-consistent signal to noise analysis (SCSNA) and obtained a macroscopic parameter equations and relative capacity. Moreover, to investigate not only the equilibrium state but also the retrieval process of reaching the equilibrium state, we applied statistical neurodynamics to the update rule of BAM and obtained evolution equations for the macroscopic parameters. These evolution equations are consistent with the results of SCSNA in the equilibrium state.

  15. 3D adaptive grid MHD simulations of the global heliosphere with self- consistent fluid neutral hydrogen

    Science.gov (United States)

    Opher, M.; Liewer, P.; Gombosi, T.; Manchester, W.; Dezeeuw, D.; Powell, K.; Sokolov, I.; Toth, G.

    A three dimensional adaptive grid magnetohydrodynamic (MHD) model of the interaction of the solar wind with the local interstellar medium is presented. The code used is the BATS-R-US time-dependent adaptive grid three-dimensional magnetohydrodynamic, which is similar to the code used by Linde et al. JGR, 103, 1889 (1998). The magnetic field of both the solar wind and the interstellar medium are included. The latitute dependence of the solar wind is also taken into account. The neutral atoms are included self-consistently as a fluid, without assuming constant the density, velocity or temperature as previous 3D MHD studies. The location of the termination shock and heliopause in the steady state solution for different values and directions of interstellar magnetic field are presented and compared with previous results. We also present results where we isolated the effects of neutrals and magnetic field showing their relative importance, in particular the heliopause.

  16. Similarities between Prescott Lecky's theory of self-consistency and Carl Rogers' self-theory.

    Science.gov (United States)

    Merenda, Peter F

    2010-10-01

    The teachings of Prescott Lecky on the self-concept at Columbia University in the 1920s and 1930s and the posthumous publications of his book on self-consistency beginning in 1945 are compared with the many publications of Carl Rogers on the self-concept beginning in the early 1940s. Given that Rogers was a graduate student at Columbia in the 1920s and 1930s, the striking similarities between these two theorists, as well as claims attributed to Rogers by Rogers' biographers and writers who have quoted Rogers on his works relating to self-theory, strongly suggest that Rogers borrowed from Lecky without giving him the proper credit. Much of Rogers' writings on the self-concept included not only terms and concepts which were original with Lecky, but at times these were actually identical.

  17. Self-consistent inclusion of classical large-angle Coulomb collisions in plasma Monte Carlo simulations

    Energy Technology Data Exchange (ETDEWEB)

    Turrell, A.E., E-mail: a.turrell09@imperial.ac.uk; Sherlock, M.; Rose, S.J.

    2015-10-15

    Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasov–Fokker–Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast ‘knock-on’ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.

  18. SPIRiT: Iterative Self-consistent Parallel Imaging Reconstruction from Arbitrary k-Space

    Science.gov (United States)

    Lustig, Michael; Pauly, John M.

    2010-01-01

    A new approach to autocalibrating, coil-by-coil parallel imaging reconstruction is presented. It is a generalized reconstruction framework based on self consistency. The reconstruction problem is formulated as an optimization that yields the most consistent solution with the calibration and acquisition data. The approach is general and can accurately reconstruct images from arbitrary k-space sampling patterns. The formulation can flexibly incorporate additional image priors such as off-resonance correction and regularization terms that appear in compressed sensing. Several iterative strategies to solve the posed reconstruction problem in both image and k-space domain are presented. These are based on a projection over convex sets (POCS) and a conjugate gradient (CG) algorithms. Phantom and in-vivo studies demonstrate efficient reconstructions from undersampled Cartesian and spiral trajectories. Reconstructions that include off-resonance correction and nonlinear ℓ1-wavelet regularization are also demonstrated. PMID:20665790

  19. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

    Energy Technology Data Exchange (ETDEWEB)

    Tretiak, Sergei [Los Alamos National Laboratory

    2008-01-01

    Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.

  20. Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads

    2008-01-01

    We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized. The Delta SCF approximation...... is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...

  1. Self-Consistent Multiscale Theory of Internal Wave, Mean-Flow Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Holm, D.D.; Aceves, A.; Allen, J.S.; Alber, M.; Camassa, R.; Cendra, H.; Chen, S.; Duan, J.; Fabijonas, B.; Foias, C.; Fringer, O.; Gent, P.R.; Jordan, R.; Kouranbaeva, S.; Kovacic, G.; Levermore, C.D.; Lythe, G.; Lifschitz, A.; Marsden, J.E.; Margolin, L.; Newberger, P.; Olson, E.; Ratiu, T.; Shkoller, S.; Timofeyev, I.; Titi, E.S.; Wynn, S.

    1999-06-03

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The research reported here produced new effective ways to solve multiscale problems in nonlinear fluid dynamics, such as turbulent flow and global ocean circulation. This was accomplished by first developing new methods for averaging over random or rapidly varying phases in nonlinear systems at multiple scales. We then used these methods to derive new equations for analyzing the mean behavior of fluctuation processes coupled self consistently to nonlinear fluid dynamics. This project extends a technology base relevant to a variety of multiscale problems in fluid dynamics of interest to the Laboratory and applies this technology to those problems. The project's theoretical and mathematical developments also help advance our understanding of the scientific principles underlying the control of complex behavior in fluid dynamical systems with strong spatial and temporal internal variability.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-07-04

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

  3. Self-consistent RPA and the time-dependent density matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

    2016-10-15

    The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

  4. Dipole response in neutron-rich nuclei within self-consistent approaches using realistic potentials

    Directory of Open Access Journals (Sweden)

    Lo Iudice N.

    2015-01-01

    Full Text Available A nucleon-nucleon chiral potential with a corrective density dependent term simulating a three-body force is used in a self-consistent calculation of the dipole strength distribution in neutron-rich nuclei, with special attention to the low-lying spectra associated to the pygmy resonance. A Hartree-Fock-Bogoliubov basis is generated and adopted in Tamm-Dancoff and random-phase approximations and, then, in an equation of motion approach which includes a basis of two-phonon states. The direct use of the mentioned chiral potential improves the description of both giant and pygmy dipole modes with respect to other realistic interactions. Moreover, the inclusion of the two-phonon states induces a pronounced fragmentation of the giant resonance and enhances the density of the low-lying levels in the pygmy region in agreement with recent experiments.

  5. Fully self-consistent thermal evolution studies of rotating neutron stars

    Science.gov (United States)

    Negreiros, Rodrigo; Schramm, Stefan; Weber, Fridolin

    2017-07-01

    In this work we study the thermal evolution of rotating, axis-symmetric neutron stars, which are subjected to structural and compositional changes during spin-down. Our aim is to go beyond standard thermal evolution calculations where neutron stars are considered spherically-symmetric and with a static, "frozen-in" composition. Building on previous work, we carry out fully self-consistent thermal evolution calculations where the neutron star has an axis-symmetric, time-dependent structure. Such an approach allows us to consider, during the thermal evolution, changes of the star's geometry as well as its microscopic particle population. As a proof-of-concept, we study the thermal evolution of a neutron star subjected to magnetic braking spin-down. We show that the spin-evolution, combined with the accompanying structural and compositional changes lead to a substantially distinct thermal evolution scenario.

  6. Optical absorption of dilute nitride alloys using self-consistent Green's function method.

    Science.gov (United States)

    Seifikar, Masoud; O'Reilly, Eoin P; Fahy, Stephen

    2014-01-01

    We have calculated the optical absorption for InGaNAs and GaNSb using the band anticrossing (BAC) model and a self-consistent Green's function (SCGF) method. In the BAC model, we include the interaction of isolated and pair N levels with the host matrix conduction and valence bands. In the SCGF approach, we include a full distribution of N states, with non-parabolic conduction and light-hole bands, and parabolic heavy-hole and spin-split-off bands. The comparison with experiments shows that the first model accounts for many features of the absorption spectrum in InGaNAs; including the full distribution of N states improves this agreement. Our calculated absorption spectra for GaNSb alloys predict the band edges correctly but show more features than are seen experimentally. This suggests the presence of more disorder in GaNSb alloys in comparison with InGaNAs.

  7. Self-consistent calculations of radiative nuclear reaction characteristics for 56Ni, 132Sn, 208Pb

    Science.gov (United States)

    Achakovskiy, Oleg; Kamerdzhiev, Sergei

    2017-09-01

    The photon strength functions (PSF), neutron capture cross sections and average radiative widths of neutron resonances for three double-magic nuclei 56Ni, 132Sn and 208Pb have been calculated within the self-consistent version of the microscopic theory. Our approach includes phonon coupling (PC) effects in addition to the standard QRPA approach. With our microscopic PSFs, calculations of radiative nuclear reaction characteristics have been performed using the EMPIRE 3.1 nuclear reaction code. Three nuclear level density (NLD) models have been used: the phenomenological so-called GSM, phenomenological Enhanced GSM (EGSM) and microscopical combinatorial HFB model. For all the considered characteristics, we found a noticeable contribution of the PC effects and a significant disagreement between the results obtained with the GSM and the other two NLD models. The results confirm the necessity of using consistent microscopic approaches for calculations of radiative nuclear characteristics in double-magic nuclei.

  8. A Self-consistency Approach to Multinomial Logit Model with Random Effects.

    Science.gov (United States)

    Wang, Shufang; Tsodikov, Alex

    2010-07-01

    The computation in the multinomial logit mixed effects model is costly especially when the response variable has a large number of categories, since it involves high-dimensional integration and maximization. Tsodikov and Chefo (2008) developed a stable MLE approach to problems with independent observations, based on generalized self-consistency and quasi-EM algorithm developed in Tsodikov (2003). In this paper, we apply the idea to clustered multinomial response to simplify the maximization step. The method transforms the complex multinomial likelihood to Poisson-type likelihood and hence allows for the estimates to be obtained iteratively solving a set of independent low-dimensional problems. The methodology is applied to real data and studied by simulations. While maximization is simplified, numerical integration remains the dominant challenge to computational efficiency.

  9. Occupation numbers of spherical orbits in self-consistent beyond-mean-field methods

    Science.gov (United States)

    Rodríguez, Tomás R.; Poves, Alfredo; Nowacki, Frédéric

    2016-05-01

    We present a method to compute the number of particles occupying spherical single-particle (SSP) levels within the energy density functional (EDF) framework. These SSP levels are defined for each nucleus by performing self-consistent mean-field calculations. The nuclear many-body states, in which the occupation numbers are evaluated, are obtained with a symmetry conserving configuration mixing (SCCM) method based on the Gogny EDF. The method allows a closer comparison between EDF and shell model with configuration mixing in large valence spaces (SM-CI) results, and can serve as a guidance to define physically sound valence spaces for SM-CI calculations. As a first application of the method, we analyze the onset of deformation in neutron-rich N =40 isotones and the role of the SSP levels around this harmonic oscillator magic number, with particular emphasis in the structure of 64Cr.

  10. Modelling of multi-wall CNT devices by self-consistent analysis of multichannel transport

    Energy Technology Data Exchange (ETDEWEB)

    Mencarelli, D; Rozzi, T; Camilloni, C; Maccari, L; Donato, A di; Pierantoni, L [Universita Politecnica delle Marche, Via Brecce Bianche 12, 60100, Ancona (Italy)], E-mail: d.mencarelli@univpm.it

    2008-04-23

    We present a generalization of the self-consistent analysis of carbon nanotube (CNT) field effect transistors (FETs) to the case of multi-wall/multi-band coherent carrier transport. The contribution to charge diffusion, due to different walls and sub-bands of a multi-wall (mw) CNT is shown to be non-negligible, especially for high applied external voltages and 'large' diameters. The transmission line formalism is used in order to solve the Schroedinger equation for carrier propagation, coupled to the Poisson equation describing the spatial voltage distribution throughout the device. We provide detailed numerical results for semiconducting mw-nanotubes of different diameters and lengths, such as current-voltage characteristics and frequency responses.

  11. Self-consistent calculation of the flux-flow conductivity in diffusive superconductors

    Science.gov (United States)

    Vargunin, A.; Silaev, M. A.

    2017-12-01

    In the framework of Keldysh-Usadel kinetic theory, we study the temperature dependence of flux-flow conductivity (FFC) in diffusive superconductors. By using self-consistent vortex solutions we find the exact values of dimensionless parameters that determine the diffusion-controlled FFC both in the limit of the low temperatures and close to the critical one. Taking into account the electron-phonon scattering, we study the transition between flux-flow regimes controlled by either the diffusion or the inelastic relaxation of nonequilibrium quasiparticles. We demonstrate that the inelastic electron-phonon relaxation leads to the strong suppression of FFC compared to the previous estimates, making it possible to obtain numerical agreement with experimental results.

  12. Optimization of nanowire DNA sensor sensitivity using self-consistent simulation

    KAUST Repository

    Baumgartner, S

    2011-09-26

    In order to facilitate the rational design and the characterization of nanowire field-effect sensors, we have developed a model based on self-consistent charge-transport equations combined with interface conditions for the description of the biofunctionalized surface layer at the semiconductor/electrolyte interface. Crucial processes at the interface, such as the screening of the partial charges of the DNA strands and the influence of the angle of the DNA strands with respect to the nanowire, are computed by a Metropolis Monte Carlo algorithm for charged molecules at interfaces. In order to investigate the sensing mechanism of the device, we have computed the current-voltage characteristics, the electrostatic potential and the concentrations of electrons and holes. Very good agreement with measurements has been found and optimal device parameters have been identified. Our approach provides the capability to study the device sensitivity, which is of fundamental importance for reliable sensing. © IOP Publishing Ltd.

  13. Self-consistency of electron-THF cross sections using electron swarm techniques

    Science.gov (United States)

    Casey, M. J. E.; de Urquijo, J.; Serkovic Loli, L. N.; Cocks, D. G.; Boyle, G. J.; Jones, D. B.; Brunger, M. J.; White, R. D.

    2017-11-01

    The drift velocity and first Townsend ionization coefficient of electrons in gaseous tetrahydrofuran are measured over the range of reduced electric fields 4-1000 Td using a pulsed-Townsend technique. The measured drift velocities and Townsend ionization coefficients are subsequently used, in conjunction with a multi-term Boltzmann equation analysis, as a further discriminative assessment on the accuracy and completeness of a recently proposed set of electron-THF vapor cross sections. In addition, the sensitivity of the transport coefficients to uncertainties in the existing cross sections is presented. As a result of that analysis, a refinement of the momentum transfer cross section for electron-THF scattering is presented, along with modifications to the neutral dissociation and dissociative electron attachment cross sections. With these changes to the cross section database, we find relatively good self-consistency between the measured and simulated drift velocities and Townsend coefficients.

  14. SALT Spectropolarimetry and Self-Consistent SED and Polarization Modeling of Blazars

    Science.gov (United States)

    Böttcher, Markus; van Soelen, Brian; Britto, Richard; Buckley, David; Marais, Johannes; Schutte, Hester

    2017-09-01

    We report on recent results from a target-of-opportunity program to obtain spectropolarimetry observations with the Southern African Large Telescope (SALT) on flaring gamma-ray blazars. SALT spectropolarimetry and contemporaneous multi-wavelength spectral energy distribution (SED) data are being modelled self-consistently with a leptonic single-zone model. Such modeling provides an accurate estimate of the degree of order of the magnetic field in the emission region and the thermal contributions (from the host galaxy and the accretion disk) to the SED, thus putting strong constraints on the physical parameters of the gamma-ray emitting region. For the specific case of the $\\gamma$-ray blazar 4C+01.02, we demonstrate that the combined SED and spectropolarimetry modeling constrains the mass of the central black hole in this blazar to $M_{\\rm BH} \\sim 10^9 \\, M_{\\odot}$.

  15. Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

    Science.gov (United States)

    Lee, Dominic J

    2014-06-01

    In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

  16. Towards a Self-Consistent Simulation Capability of Catastrophic Solar Energetic Particle Events

    Science.gov (United States)

    Sokolov, I.; Gombosi, T. I.; Bindi, V.; Borovikov, D.; Kota, J.; Giacalone, J.

    2016-12-01

    Space weather refers to variations in the space environment that can affect technologies or endanger human life and health. Solar energetic particle (SEP) events can affect communications and airline safety. Satellites are affected by radiation damage to electronics and to components that produce power and provide images. Sun and star sensors are blinded during large SEP events. Protons of ≳30 MeV penetrate spacesuits and spacecraft walls. Events, like that of August 4, 1972, would have been fatal to moon-walking astronauts. Catastrophic events typically are characterized by hard particle energy spectra potentially containing large fluxes of hundreds of MeV-GeV type particles. These super-energetic particles can penetrate even into the "safest" areas of spacecraft and produce induced radioactivity. We describe several technologies which are to be combined into a physics-based, self consistent model to understand and forecast the origin and evolution of SEP events: The Alfvén Wave Solar-wind Model (AWSoM) simulates the chromosphere-to-Earth system using separate electron and ion temperatures and separate parallel and perpendicular temperatures. It solves the energy equations including thermal conduction and coronal heating by Alfvén wave turbulence. It uses adaptive mesh refinement (AMR), which allows us to cover a broad range of spacial scales. The Eruptive Event Generator using the Gibson-Low flux-rope model (EEGGL) allows the user to select an active region on the sun, select the polarity inversion line where the eruption is observed, and insert a Gibson-Low flux-rope to produce eruption. The Multiple-Field-Lines-Advection Model for Particle Acceleration (M-FLAMPA) solves the particle transport equation along a multitude of interplanetary magnetic field lines originating from the Sun, using time-dependent parameters for the shock and magnetic field obtained from the MHD simulation. It includes a self-consistent coupling of Alfvén wave turbulence to the SEPs

  17. Properties of ground states of atomic nuclei in self-consistent theory of finite fermi-system

    Energy Technology Data Exchange (ETDEWEB)

    Sapershtejn, Eh.E.; Khodel' , V.A. (Gosudarstvennyj Komitet po Ispol' zovaniyu Atomnoj Ehnergii SSSR, Moscow. Inst. Atomnoj Ehnergii)

    1983-05-01

    Ground states of atomic nuclei are described within the framework of the self-consistent theory of finite Fermi systems. The developed approach is compared with the Hartree-Fock method with effective forces.

  18. Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

    Science.gov (United States)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

    2009-01-01

    Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

  19. Self-consistent description of electrokinetic phenomena in particle-based simulations

    Energy Technology Data Exchange (ETDEWEB)

    Hernández-Ortiz, Juan P.; de Pablo, Juan J.

    2015-07-07

    A new computational method is presented for study suspensions of charged particles undergoing fluctuating hydrodynamic and electrostatic interactions. The proposed model is appropriate for polymers, proteins, and porous particles embedded in a continuum electrolyte. A self-consistent Langevin description of the particles is adopted in which hydrodynamic and electrostatic interactions are included through a Green's function formalism. An Ewald-like split is adopted in order to satisfy arbitrary boundary conditions for the Stokeslet and Poisson Green functions, thereby providing a formalism that is applicable to any geometry and that can be extended to deformable objects. The convection-diffusion equation for the continuum ions is solved simultaneously considering Nernst-Planck diffusion. The method can be applied to systems at equilibrium and far from equilibrium. Its applicability is demonstrated in the context of electrokinetic motion, where it is shown that the ionic clouds associated with individual particles can be severely altered by the flow and concentration, leading to intriguing cooperative effects.

  20. Self-consistent modeling of jet formation process in the nanosecond laser pulse regime

    Science.gov (United States)

    Mézel, C.; Hallo, L.; Souquet, A.; Breil, J.; Hébert, D.; Guillemot, F.

    2009-12-01

    Laser induced forward transfer (LIFT) is a direct printing technique. Because of its high application potential, interest continues to increase. LIFT is routinely used in printing, spray generation and thermal-spike sputtering. Biological material such as cells and proteins have already been transferred successfully for the creation of biological microarrays. Recently, modeling has been used to explain parts of the ejection transfer process. No global modeling strategy is currently available. In this paper, a hydrodynamic code is utilized to model the jet formation process and estimate the constraints obeyed by the bioelements during the transfer. A self-consistent model that includes laser energy absorption, plasma formation via ablation, and hydrodynamic processes is proposed and confirmed with experimental results. Fundamental physical mechanisms via one-dimensional modeling are presented. Two-dimensional (2D) simplified solutions of the jet formation model equations are proposed. Predicted results of the model are jet existence and its velocity. The 2D simulation results are in good agreement with a simple model presented by a previous investigator.

  1. A Self-Consistent Approach for Calculating the Effective Hydraulic Conductivity of a Bimodal, Heterogeneous Medium

    Energy Technology Data Exchange (ETDEWEB)

    Pozdniakov, Sergey; Tsang, Chin-Fu

    2004-01-02

    In this paper, we consider an approach for estimating the effective hydraulic conductivity of a 3D medium with a binary distribution of local hydraulic conductivities. The medium heterogeneity is represented by a combination of matrix medium conductivity with spatially distributed sets of inclusions. Estimation of effective conductivity is based on a self-consistent approach introduced by Shvidler (1985). The tensor of effective hydraulic conductivity is calculated numerically by using a simple system of equations for the main diagonal elements. Verification of the method is done by comparison with theoretical results for special cases and numerical results of Desbarats (1987) and our own numerical modeling. The method was applied to estimating the effective hydraulic conductivity of a 2D and 3D fractured porous medium. The medium heterogeneity is represented by a combination of matrix conductivity and a spatially distributed set of highly conductive fractures. The tensor of effective hydraulic conductivity is calculated for parallel- and random-oriented sets of fractures. The obtained effective conductivity values coincide with Romm's (1966) and Snow's (1969) theories for infinite fracture length. These values are also physically acceptable for the sparsely-fractured-medium case with low fracture spatial density and finite fracture length. Verification of the effective hydraulic conductivity obtained for a fractured porous medium is done by comparison with our own numerical modeling for a 3D case and with Malkovsky and Pek's (1995) results for a 2D case.

  2. A self-consistent model for estimating the critical current of superconducting devices

    Science.gov (United States)

    Zermeño, V.; Sirois, F.; Takayasu, M.; Vojenciak, M.; Kario, A.; Grilli, F.

    2015-08-01

    Nowadays, there is growing interest in using superconducting wires or tapes for the design and manufacture of devices such as cables, coils, rotating machinery, transformers, and fault current limiters, among others. Their high current capacity has made them the candidates of choice for manufacturing compact and light cables and coils that can be used in the large-scale power applications described above. However, the performance of these cables and coils is limited by their critical current, which is determined by several factors, including the conductor’s material properties and the geometric layout of the device itself. In this work we present a self-consistent model for estimating the critical current of superconducting devices. This is of large importance when the operating conditions are such that the self-field produced by the current is a significant fraction of the total field. The model is based on the asymptotic limit when time approaches infinity of Faraday’s equation written in terms of the magnetic vector potential. It uses a continuous E-J relationship and takes the angular dependence of the critical current density on the magnetic flux density into account. The proposed model is used to estimate the critical current of superconducting devices such as cables, coils, and coils made of transposed cables with very high accuracy. The high computing speed of this model makes it an ideal candidate for design optimization.

  3. An efficient implementation for determining volume polarization in self-consistent reaction field theory

    Science.gov (United States)

    Vilkas, Marius J.; Zhan, Chang-Guo

    2008-11-01

    An efficient algorithm of the surface and volume polarization for electrostatics (SVPE) method in self-consistent reaction field (SCRF) theory, denoted by SV(1)PE, has been proposed to simulate direct volume polarization potential with a single layer of point charges outside the solute cavity while the indirect effects of volume polarization on surface polarization are still simulated with multiple layers of point charges. The free energies of solvation calculated using the SV(1)PE algorithm (implemented in GAUSSIAN03) reproduce the corresponding values calculated using the standard SVPE implementation within an error of only ˜0.1% when the solute cavity is defined by the standard 0.001e/a03 solute charge isodensity contour. The SV(1)PE results are much less sensitive to the used cavity size in comparison with the well-established surface and simulated volume polarization for electrostatics [SS(V)PE] method which simulates volume polarization through an additional surface charge distribution on the cavity surface. The SCRF calculations using the SV(1)PE method are more efficient than those using the original SVPE method.

  4. A self-consistent, relativistic implementation of the LSDA+DMFT method

    Science.gov (United States)

    Minár, J.; Ebert, H.; Chioncel, L.

    2017-07-01

    In this review we report on developments and various applications of the combined Density Functional and Dynamical Mean-Field Theory, the so-called LSDA + DMFT method, as implemented within the fully relativistic KKR (Korringa-Kohn-Rostoker) band structure method. The KKR uses a description of the electronic structure in terms of the single-particle Green function, which allows to study correlation effects in ordered and disordered systems independently of its dimensionality (bulk, surfaces and nano-structures). We present self-consistent LSDA+DMFT results for the ground state and spectroscopic properties of transition metal elements and their compounds. In particular we discuss the spin-orbit induced orbital magnetic moments for FexNi1-x disordered alloys, the magnetic Compton profiles of fcc Ni and the angle-resolved photoemission spectroscopy (ARPES) spectra for gallium manganese arsenide dilute magnetic semiconductors. For the (GaMn)As system a direct comparison with the experimental ARPES spectra demonstrates the importance of matrix element effects, the presence of the semi-infinite surface and the inclusion of layer-dependent self-energies.

  5. Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling

    Science.gov (United States)

    Shi, Nan; Chan, Vincent S.; Jian, Xiang; Li, Guoqiang; Chen, Jiale; Gao, Xiang; Shi, Shengyu; Kong, Defeng; Liu, Xiaoju; Mao, Shifeng; Xu, Guoliang

    2017-12-01

    Impurity effects on fusion performance of China fusion engineering test reactor (CFETR) due to extrinsic seeding are investigated. An integrated 1.5D modeling workflow evolves plasma equilibrium and all transport channels to steady state. The one modeling framework for integrated tasks framework is used to couple the transport solver, MHD equilibrium solver, and source and sink calculations. A self-consistent impurity profile constructed using a steady-state background plasma, which satisfies quasi-neutrality and true steady state, is presented for the first time. Studies are performed based on an optimized fully non-inductive scenario with varying concentrations of Argon (Ar) seeding. It is found that fusion performance improves before dropping off with increasing {{Z}\\text{eff}} , while the confinement remains at high level. Further analysis of transport for these plasmas shows that low-k ion temperature gradient modes dominate the turbulence. The decrease in linear growth rate and resultant fluxes of all channels with increasing {{Z}\\text{eff}} can be traced to impurity profile change by transport. The improvement in confinement levels off at higher {{Z}\\text{eff}} . Over the regime of study there is a competition between the suppressed transport and increasing radiation that leads to a peak in the fusion performance at {{Z}\\text{eff}} (~2.78 for CFETR). Extrinsic impurity seeding to control divertor heat load will need to be optimized around this value for best fusion performance.

  6. Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

    Directory of Open Access Journals (Sweden)

    N. Lyutorovich

    2015-10-01

    Full Text Available We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA. All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

  7. Phase diagrams of diblock copolymers in electric fields: a self-consistent field theory study.

    Science.gov (United States)

    Wu, Ji; Wang, Xianghong; Ji, Yongyun; He, Linli; Li, Shiben

    2016-04-21

    We investigated the phase diagrams of diblock copolymers in external electrostatic fields by using real-space self-consistent field theory. The lamella, cylinder, sphere, and ellipsoid structures were observed and analyzed by their segment distributions, which were arranged to two types of phase diagrams to examine the phase behavior in weak and strong electric fields. One type was constructed on the basis of Flory-Huggins interaction parameter and volume fraction. We identified an ellipsoid structure with a body-centered cuboid arrangement as a stable phase and discussed the shift of phase boundaries in the electric fields. The other type of phase diagrams was established on the basis of the dielectric constants of two blocks in the electric fields. We then determined the regions of ellipsoid phase in the phase diagrams to examine the influence of dielectric constants on the phase transition between ellipsoidal and hexagonally packed cylinder phases. A general agreement was obtained by comparing our results with those described in previous experimental and theoretical studies.

  8. Nonlinear coupling of tearing modes with self-consistent resistivity evolution in tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Carreras, B.; Hicks, H.R.; Holmes, J.A.; Waddell, B.V.

    1980-02-01

    The nonlinear interaction of tearing modes of different helicity is studied for realistic values of the tokamak parameters of resistivity and parallel heat conduction. The self-consistent evolution of the resistivity is taken into account through the electron heat conduction equation. For equilibrium q profiles inferred from electron temperature profile measured before a tokamak disruption, the essential result is that the (m = 2; n = 1) model nonlinearly destabilizes other modes on a rapid time scale. Because of the development of magnetic islands of different helicity, the toroidal current density is severely deformed. These islands overlap and field lines become stochastic in a sizable plasma volume, flattening the temperature profile in this region through parallel heat transport. The deformation of the toroidal current produces a rapid decrease in the self-inductance of the plasma, and the voltage at the limiter decreases, becoming increasingly negative. An extensive survey of equilibria and initial conditions has been conducted, and a simple prescription for their nonlinear stability properties is given.

  9. Self-consistent second-order Green's function perturbation theory for periodic systems.

    Science.gov (United States)

    Rusakov, Alexander A; Zgid, Dominika

    2016-02-07

    Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green's function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice--a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

  10. Self-Consistent Solutions for the Scattering State with Two Free Electrons

    Science.gov (United States)

    Hahn, Y. K.; Gau, J. N.; Zerrad, E.

    2013-11-01

    Wave functions for the scattering states with two free electrons in the field of an ion core are explicitly calculated by the self-consistent, continuum Hartree-Fock (CHF) theory. Typically, such states are associated with the three-body recombination, collisional ionization and photo-double ionization, but have never been directly studied previously. The calculated continuum orbitals are found to be predominantly of the plane-wave forms, as though the system is translation invariant, in the context of many-body HF theory. The symmetry is mildly broken by the presence of the core ion, at about fifteen-percents level, indicating that the orbitals are largely delocalized and the effect of the core potential is an important but minor perturbation. The properties of channel orthogonality and completeness are preserved by the nearly plane wave forms. To test the validity of this finding and the CHF, the continuum orbitals are used to evaluate the amplitudes for the electron impact ionization, and the amputation procedure, that is crucial in the theory, is also critically re-examined.

  11. Building self-consistent, short-term earthquake probability (STEP models: improved strategies and calibration procedures

    Directory of Open Access Journals (Sweden)

    Damiano Monelli

    2010-11-01

    Full Text Available We present here two self-consistent implementations of a short-term earthquake probability (STEP model that produces daily seismicity forecasts for the area of the Italian national seismic network. Both implementations combine a time-varying and a time-invariant contribution, for which we assume that the instrumental Italian earthquake catalog provides the best information. For the time-invariant contribution, the catalog is declustered using the clustering technique of the STEP model; the smoothed seismicity model is generated from the declustered catalog. The time-varying contribution is what distinguishes the two implementations: 1 for one implementation (STEP-LG, the original model parameterization and estimation is used; 2 for the other (STEP-NG, the mean abundance method is used to estimate aftershock productivity. In the STEP-NG implementation, earthquakes with magnitude up to ML= 6.2 are expected to be less productive compared to the STEP-LG implementation, whereas larger earthquakes are expected to be more productive. We have retrospectively tested the performance of these two implementations and applied likelihood tests to evaluate their consistencies with observed earthquakes. Both of these implementations were consistent with the observed earthquake data in space: STEP-NG performed better than STEP-LG in terms of forecast rates. More generally, we found that testing earthquake forecasts issued at regular intervals does not test the full power of clustering models, and future experiments should allow for more frequent forecasts starting at the times of triggering events.

  12. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling.

    Science.gov (United States)

    Pera, H; Kleijn, J M; Leermakers, F A M

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and k̄ and the preferred monolayer curvature J(0)(m), and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k̄ and J(0)(m) can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k̄ and J(0)(m) change sign with relevant parameter changes. Although typically k̄ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks.

  13. Self-consistent model of a solid for the description of lattice and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Balcerzak, T., E-mail: t_balcerzak@uni.lodz.pl [Department of Solid State Physics, Faculty of Physics and Applied Informatics, University of Łódź, ulica Pomorska 149/153, 90-236 Łódź (Poland); Szałowski, K., E-mail: kszalowski@uni.lodz.pl [Department of Solid State Physics, Faculty of Physics and Applied Informatics, University of Łódź, ulica Pomorska 149/153, 90-236 Łódź (Poland); Jaščur, M. [Department of Theoretical Physics and Astrophysics, Faculty of Science, P. J. Šáfárik University, Park Angelinum 9, 041 54 Košice (Slovakia)

    2017-03-15

    In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting spins is assumed, which couples the magnetic and the lattice subsystem. The framework is based on summation of the Gibbs free energies for the lattice subsystem and magnetic subsystem. On the basis of minimization principle for the Gibbs energy, a set of equations of state for the system is derived. These equations of state combine the parameters describing the elastic properties (relative volume deformation) and the magnetic properties (magnetization changes). The formalism is extensively illustrated with the numerical calculations performed for a system of ferromagnetically coupled spins S=1/2 localized at the sites of simple cubic lattice. In particular, the significant influence of the magnetic subsystem on the elastic properties is demonstrated. It manifests itself in significant modification of such quantities as the relative volume deformation, thermal expansion coefficient or isothermal compressibility, in particular, in the vicinity of the magnetic phase transition. On the other hand, the influence of lattice subsystem on the magnetic one is also evident. It takes, for example, the form of dependence of the critical (Curie) temperature and magnetization itself on the external pressure, which is thoroughly investigated.

  14. Self-consistent theory of transcriptional control in complex regulatory architectures.

    Science.gov (United States)

    Landman, Jasper; Brewster, Robert C; Weinert, Franz M; Phillips, Rob; Kegel, Willem K

    2017-01-01

    Individual regulatory proteins are typically charged with the simultaneous regulation of a battery of different genes. As a result, when one of these proteins is limiting, competitive effects have a significant impact on the transcriptional response of the regulated genes. Here we present a general framework for the analysis of any generic regulatory architecture that accounts for the competitive effects of the regulatory environment by isolating these effects into an effective concentration parameter. These predictions are formulated using the grand-canonical ensemble of statistical mechanics and the fold-change in gene expression is predicted as a function of the number of transcription factors, the strength of interactions between the transcription factors and their DNA binding sites, and the effective concentration of the transcription factor. The effective concentration is set by the transcription factor interactions with competing binding sites within the cell and is determined self-consistently. Using this approach, we analyze regulatory architectures in the grand-canonical ensemble ranging from simple repression and simple activation to scenarios that include repression mediated by DNA looping of distal regulatory sites. It is demonstrated that all the canonical expressions previously derived in the case of an isolated, non-competing gene, can be generalised by a simple substitution to their grand canonical counterpart, which allows for simple intuitive incorporation of the influence of multiple competing transcription factor binding sites. As an example of the strength of this approach, we build on these results to present an analytical description of transcriptional regulation of the lac operon.

  15. Self-Consistent Atmosphere Models of the Most Extreme Hot Jupiters

    Science.gov (United States)

    Lothringer, Joshua; Barman, Travis

    2018-01-01

    We present a detailed look at self-consistent PHOENIX atmosphere models of the most highly irradiated hot Jupiters known to exist. These hot Jupiters typically have equilibrium temperatures approaching and sometimes exceeding 3000 K, orbiting A, F, and early-G type stars on orbits less than 0.03 AU (10x closer than Mercury is to the Sun). The most extreme example, KELT-9b, is the hottest known hot Jupiter with a measured dayside temperature of 4600 K. Many of the planets we model have recently attracted attention with high profile discoveries, including temperature inversions in WASP-33b and WASP-121, changing phase curve offsets possibly caused by magnetohydrodymanic effects in HAT-P-7b, and TiO in WASP-19b. Our modeling provides a look at the a priori expectations for these planets and helps us understand these recent discoveries. We show that, in the hottest cases, all molecules are dissociated down to relatively high pressures. These planets may have detectable temperature inversions, more akin to thermospheres than stratospheres in that an optical absorber like TiO or VO is not needed. Instead, the inversions are created by a lack of cooling in the IR combined with heating from atoms and ions at UV and blue optical wavelengths. We also reevaluate some of the assumptions that have been made in retrieval analyses of these planets.

  16. Voigt, Reuss, Hill, and self-consistent techniques for modeling ultrasonic scattering

    Science.gov (United States)

    Kube, Christopher M.; Turner, Joseph A.

    2015-03-01

    An elastic wave propagating in a metal loses a portion of its energy from scattering caused by acoustic impedance differences existing at the boundaries of anisotropic grains. Theoretical scattering models capture this phenomena by assuming the incoming wave is described by an average elastic moduli tensor Cijkl0(x) that is perturbed by a grain with elasticity Cijkl(x') where the scattering event occurs when x = x'. Previous models have assumed that Cijkl0(x) is the Voigt average of the single-crystal elastic moduli tensor. However, this assumption may be incorrect because the Voigt average overestimates the wave's phase velocity. Thus, the use of alternate definitions of Cijkl0(x) to describe the incoming wave is posed. Voigt, Reuss, Hill, and self-consistent definitions of Cijkl0(x) are derived in the context of ultrasonic scattering models. The scattering-based models describing ultrasonic backscatter, attenuation, and diffusion are shown to be highly dependent on the definition of Cijkl0(x) .

  17. Self-Consistent Nonparametric Maximum Likelihood Estimator of the Bivariate Survivor Function.

    Science.gov (United States)

    Prentice, R L

    2014-09-01

    As usually formulated the nonparametric likelihood for the bivariate survivor function is over-parameterized, resulting in uniqueness problems for the corresponding nonparametric maximum likelihood estimator. Here the estimation problem is redefined to include parameters for marginal hazard rates, and for double failure hazard rates only at informative uncensored failure time grid points where there is pertinent empirical information. Double failure hazard rates at other grid points in the risk region are specified rather than estimated. With this approach the nonparametric maximum likelihood estimator is unique, and can be calculated using a two-step procedure. The first step involves setting aside all doubly censored observations that are interior to the risk region. The nonparametric maximum likelihood estimator from the remaining data turns out to be the Dabrowska (1988) estimator. The omitted doubly censored observations are included in the procedure in the second stage using self-consistency, resulting in a non-iterative nonpara-metric maximum likelihood estimator for the bivariate survivor function. Simulation evaluation and asymptotic distributional results are provided. Moderate sample size efficiency for the survivor function nonparametric maximum likelihood estimator is similar to that for the Dabrowska estimator as applied to the entire dataset, while some useful efficiency improvement arises for corresponding distribution function estimator, presumably due to the avoidance of negative mass assignments.

  18. Self-consistent coupling of DSMC method and SOLPS code for modeling tokamak particle exhaust

    Science.gov (United States)

    Bonelli, F.; Varoutis, S.; Coster, D.; Day, C.; Zanino, R.; Contributors, JET

    2017-06-01

    In this work, an investigation of the neutral gas flow in the JET sub-divertor area is presented, with respect to the interaction between the plasma side and the pumping side. The edge plasma side is simulated with the SOLPS code, while the sub-divertor area is modeled by means of the direct simulation Monte Carlo (DSMC) method, which in the last few years has proved well able to describe rarefied, collisional flows in tokamak sub-divertor structures. Four different plasma scenarios have been selected, and for each of them a user-defined, iterative procedure between SOLPS and DSMC has been established, using the neutral flux as the key communication term between the two codes. The goal is to understand and quantify the mutual influence between the two regions in a self-consistent manner, that is to say, how the particle exhaust pumping system controls the upstream plasma conditions. Parametric studies of the flow conditions in the sub-divertor, including additional flow outlets and variations of the cryopump capture coefficient, have been performed as well, in order to understand their overall impact on the flow field. The DSMC analyses resulted in the calculation of both the macroscopic quantities—i.e. temperature, number density and pressure—and the recirculation fluxes towards the plasma chamber. The consistent values for the recirculation rates were found to be smaller than those according to the initial standard assumption made by SOLPS.

  19. Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    Lyutorovich, N.; Tselyaev, V. [Physical Faculty, St. Petersburg State University, RU-198504 St. Petersburg (Russian Federation); Speth, J., E-mail: J.Speth@fz-juelich.de [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Krewald, S.; Grümmer, F. [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Reinhard, P.-G. [Institut für Theoretische Physik II, Universität Erlangen-Nürnberg, D-91058 Erlangen (Germany)

    2015-10-07

    We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

  20. Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

    Science.gov (United States)

    Lyutorovich, N.; Tselyaev, V.; Speth, J.; Krewald, S.; Grümmer, F.; Reinhard, P.-G.

    2015-10-01

    We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree-Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

  1. Radio frequency heating induced edge plasma convection: self-consistent simulations and experiments on ASDEX Upgrade

    Science.gov (United States)

    Zhang, W.; Tierens, W.; Noterdaeme, J.-M.; Bobkov, V.; Aguiam, D.; Coster, D.; Fuenfgelder, H.; Jacquot, J.; Ochoukov, R.; Silva, A.; Colas, L.; Křivská, A.; the ASDEX Upgrade Team; the MST1 Team

    2017-11-01

    Plasma heating with waves in the ion cyclotron range of frequency (ICRF) affects the edge plasma and the edge plasma affects the ICRF heating. In simulations, these nonlinear ICRF—edge plasma interactions have been self-consistently simulated by running the EMC3-EIRENE, RAPLICASOL and SSWICH codes in an iterative way on ASDEX Upgrade for the first time. In experiments, the edge plasma convection induced by powered 3-strap antennas is measured with the antenna embedded reflectometers for the first time. Both the simulation and experimental results indicate that the ICRF induced convective cells are most significant on the top and bottom of the antennas; the edge plasma convection induced by 3-strap antennas in optimized antenna feeding configuration (dipole phasing, power ratio between the center and outer straps ~1.5) is smallest among the studied cases. The simulation results also suggest that compared to the 2-strap antennas, the 3-strap antennas can significantly reduce the plasma convection associated with the radio-frequency sheaths, even with unfavorable power balance between the straps in dipole phasing.

  2. The self-consistent effective medium approximation (SEMA): New tricks from an old dog

    Energy Technology Data Exchange (ETDEWEB)

    Bergman, David J. [School of Physics and Astronomy, Raymond and Beverly Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978 (Israel)]. E-mail: bergman@post.tau.ac.il

    2007-05-15

    The fact that the self-consistent effective medium approximation (SEMA) leads to incorrect values for the percolation threshold, as well as for the critical exponents which characterize that threshold, has led to a decline in using that approximation. In this article I argue that SEMA has the unique capability, which is lacking in other approximation schemes for macroscopic response of composite media, of leading to the discovery or prediction of new critical points. This is due to the fact that SEMA can often lead to explicit equations for the macroscopic response of a composite medium, even when that medium has a rather complicated character. In such cases, the SEMA equations are usually coupled and nonlinear, often even transcendental in character. Thus there is no question of finding exact solutions. Nevertheless, a useful ansatz, leading to a closed form asymptotic solution, can often be made. In this way, singularities in the macroscopic response can be identified from a theoretical or mathematical treatment of the physical problem. This is demonstrated for two problems of magneto-transport in a composite medium, where the SEMA equations are solved using asymptotic analysis, leading to new types of critical points and critical behavior.

  3. Construction of A Self-consistent Landscape for Multistable Gene Regulatory Circuits

    Science.gov (United States)

    Lu, Mingyang; Onuchic, Jose; Ben-Jacob, Eshel

    2014-03-01

    Cell fate decisions during embryonic development and tumorigenesis pose a major research challenge in modern developmental and cancer biology. Cell fate decisions between different phenotypes are regulated by multistable gene circuits that give rise to the coexistence of several stable states. Internal and external noise play crucial role in determining the transitions between and the relative stability of the coexisting phenotypes. The deterministic dynamics of these circuits is not derivable from a potential. Yet, motivated by Waddington Epigenetic Landscape, many rely on the notion of effective potential to describe cell fate determination in the presence of noise. Here, we present a construction of a self-consistent landscape (effective potential, W ≡ -ln(probability)), utilizing the Eikonal equation approach (WKB approximation of the corresponding Fokker Planck equation) for the cases of white noise and shot noise. The approach is based on utilizing the method of characteristics in a special way. We also devised a numerical method to efficiently calculate the contour of the potential and the optimal path for the transitions from one stable state to another. We tested the method on the bistable and tristable double inhibition circuits, and we showed that the constructed landscape agrees very well with the numerical simulation of the stochastic equations. We expect this method to be valuable to a wide range of multistable gene circuits.

  4. Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals

    Science.gov (United States)

    Busch, Thilo; Esposti, Alessandra Degli; Werner, Hans-Joachim

    1991-05-01

    A method to calculate analytical energy gradients for multiconfiguration self-consistent field (MCSCF) wave functions with frozen core orbitals is presented. Since the core orbitals, which are taken from a closed shell SCF calculation, are not variationally optimized in the MCSCF procedure, it is necessary to determine their derivatives by solving a set of coupled perturbed Hartree-Fock (CPHF) equations. The technique is similar to the calculation of energy gradients for CI wave functions, but is complicated by the fact that the SCF and MCSCF orbitals are different. This makes it necessary to perform a transformation between the two orbital basis sets at an intermediate stage. The CPHF equations are solved by an iterative method, in which optionally part of the Hessian matrix can be constructed and inverted explicitly. Some applications of the method are presented. For the molecule P2S, optimized geometries for two isomers and a saddle point are compared for MCSCF wave functions with frozen and fully optimized core orbitals. It is demonstrated that in both cases virtually identical results are obtained and that the frozen-core approximation leads to significant savings in computer time. Some preliminary results are also reported for tetrasilabicyclo[1.1.0]butane, Si4H6.

  5. A self-consistent first-principle based approach to model carrier mobility in organic materials

    Energy Technology Data Exchange (ETDEWEB)

    Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang [Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2015-12-31

    Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC.

  6. Cross-Situational Self-Consistency in Nine Cultures: The Importance of Separating Influences of Social Norms and Distinctive Dispositions.

    Science.gov (United States)

    Locke, Kenneth D; Church, A Timothy; Mastor, Khairul A; Curtis, Guy J; Sadler, Pamela; McDonald, Kelly; Vargas-Flores, José de Jesús; Ibáñez-Reyes, Joselina; Morio, Hiroaki; Reyes, Jose Alberto S; Cabrera, Helena F; Mazuera Arias, Rina; Rincon, Brigida Carolina; Albornoz Arias, Neida Coromoto; Muñoz, Arturo; Ortiz, Fernando A

    2017-07-01

    We assessed self-consistency (expressing similar traits in different situations) by having undergraduates in the United States ( n = 230), Australia ( n = 220), Canada ( n = 240), Ecuador ( n = 101), Mexico ( n = 209), Venezuela ( n = 209), Japan ( n = 178), Malaysia ( n = 254), and the Philippines ( n = 241) report the traits they expressed in four different social situations. Self-consistency was positively associated with age, well-being, living in Latin America, and not living in Japan; however, each of these variables showed a unique pattern of associations with various psychologically distinct sources of raw self-consistency, including cross-situationally consistent social norms and injunctions. For example, low consistency between injunctive norms and trait expressions fully explained the low self-consistency in Japan. In accord with trait theory, after removing normative and injunctive sources of consistency, there remained robust distinctive noninjunctive self-consistency (reflecting individuating personality dispositions) in every country, including Japan. The results highlight how clarifying the determinants and implications of self-consistency requires differentiating its distinctive, injunctive, and noninjunctive components.

  7. A self-consistent model of ionic wind generation by negative corona discharges in air with experimental validation

    Science.gov (United States)

    Chen, She; Nobelen, J. C. P. Y.; Nijdam, S.

    2017-09-01

    Ionic wind is produced by a corona discharge when gaseous ions are accelerated in the electric field and transfer their momentum to neutral molecules by collisions. This technique is promising because a gas flow can be generated without the need for moving parts and can be easily miniaturized. The basic theory of ionic wind sounds simple but the details are far from clear. In our experiment, a negative DC voltage is applied to a needle-cylinder electrode geometry. Hot wire anemometry is used to measure the flow velocity at the downstream exit of the cylinder. The flow velocity fluctuates but the average velocity increases with the voltage. The current consists of a regular train of pulses with short rise time, the well-known Trichel pulses. To reveal the ionic wind mechanism in the Trichel pulse stage, a three-species corona model coupled with gas dynamics is built. The drift-diffusion equations of the plasma together with the Navier-Stokes equations of the flow are solved in COMSOL Multiphysics. The electric field, net number density of charged species, electrohydrodynamic (EHD) body force and flow velocity are calculated in detail by a self-consistent model. Multiple time scales are employed: hundreds of microseconds for the plasma characteristics and longer time scales (˜1 s) for the flow behavior. We found that the flow velocity as well as the EHD body force have opposite directions in the ionization region close to the tip and the ion drift region further away from the tip. The calculated mean current, Trichel pulse frequency and flow velocity are very close to our experimental results. Furthermore, in our simulations we were able to reproduce the mushroom-like minijets observed in experiments.

  8. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    Science.gov (United States)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-02-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and bar{k} and the preferred monolayer curvature J_0^m, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for bar{k} and J_0^m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both bar{k} and J_0^m change sign with relevant parameter changes. Although typically bar{k}PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J_0^m ≫ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks.

  9. Incorporating Sediment Compaction Into a Gravitationally Self-consistent Model for Global Sea-level Change

    Science.gov (United States)

    Ferrier, K.; Mitrovica, J. X.

    2015-12-01

    In sedimentary deltas and fans, sea-level changes are strongly modulated by the deposition and compaction of marine sediment. The deposition of sediment and incorporation of water into the sedimentary pore space reduces sea level by increasing the elevation of the seafloor, which reduces the thickness of sea-water above the bed. In a similar manner, the compaction of sediment and purging of water out of the sedimentary pore space increases sea level by reducing the elevation of the seafloor, which increases the thickness of sea water above the bed. Here we show how one can incorporate the effects of sediment deposition and compaction into the global, gravitationally self-consistent sea-level model of Dalca et al. (2013). Incorporating sediment compaction requires accounting for only one additional quantity that had not been accounted for in Dalca et al. (2013): the mean porosity in the sediment column. We provide a general analytic framework for global sea-level changes including sediment deposition and compaction, and we demonstrate how sea level responds to deposition and compaction under one simple parameterization for compaction. The compaction of sediment generates changes in sea level only by changing the elevation of the seafloor. That is, sediment compaction does not affect the mass load on the crust, and therefore does not generate perturbations in crustal elevation or the gravity field that would further perturb sea level. These results have implications for understanding sedimentary effects on sea-level changes and thus for disentangling the various drivers of sea-level change. ReferencesDalca A.V., Ferrier K.L., Mitrovica J.X., Perron J.T., Milne G.A., Creveling J.R., 2013. On postglacial sea level - III. Incorporating sediment redistribution. Geophysical Journal International, doi: 10.1093/gji/ggt089.

  10. Toward self-consistent tectono-magmatic numerical model of rift-to-ridge transition

    Science.gov (United States)

    Gerya, Taras; Bercovici, David; Liao, Jie

    2017-04-01

    Natural data from modern and ancient lithospheric extension systems suggest three-dimensional (3D) character of deformation and complex relationship between magmatism and tectonics during the entire rift-to-ridge transition. Therefore, self-consistent high-resolution 3D magmatic-thermomechanical numerical approaches stand as a minimum complexity requirement for modeling and understanding of this transition. Here we present results from our new high-resolution 3D finite-difference marker-in-cell rift-to-ridge models, which account for magmatic accretion of the crust and use non-linear strain-weakened visco-plastic rheology of rocks that couples brittle/plastic failure and ductile damage caused by grain size reduction. Numerical experiments suggest that nucleation of rifting and ridge-transform patterns are decoupled in both space and time. At intermediate stages, two patterns can coexist and interact, which triggers development of detachment faults, failed rift arms, hyper-extended margins and oblique proto-transforms. En echelon rift patterns typically develop in the brittle upper-middle crust whereas proto-ridge and proto-transform structures nucleate in the lithospheric mantle. These deep proto-structures propagate upward, inter-connect and rotate toward a mature orthogonal ridge-transform patterns on the timescale of millions years during incipient thermal-magmatic accretion of the new oceanic-like lithosphere. Ductile damage of the extending lithospheric mantle caused by grain size reduction assisted by Zenner pinning plays critical role in rift-to-ridge transition by stabilizing detachment faults and transform structures. Numerical results compare well with observations from incipient spreading regions and passive continental margins.

  11. Flow harmonics from self-consistent particlization of a viscous fluid

    Science.gov (United States)

    Wolff, Zack; Molnar, Denes

    2017-10-01

    The quantitative extraction of quark-gluon plasma (QGP) properties from heavy-ion data, such as its specific shear viscosity η /s , typically requires comparison to viscous hydrodynamic or "hybrid" hydrodynamics + transport simulations. In either case, one has to convert the fluid to hadrons, yet without additional theory input the conversion is ambiguous for dissipative fluids. Here, shear viscous phase-space corrections calculated using linearized transport theory are applied in Cooper-Frye freeze-out to quantify the effects on anisotropic flow coefficients vn(pT) at the energies available at both the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider. Expanding upon our previous flow harmonics studies [D. Molnar and Z. Wolff, Phys. Rev. C 95, 024903 (2017), 10.1103/PhysRevC.95.024903; Z. Wolff and D. Molnar, J. Phys.: Conf. Ser. 535, 012020 (2014), 10.1088/1742-6596/535/1/012020], we calculate pion and proton v2(pT) , v4(pT) , and v6(pT) , but here we incorporate a hadron gas that is chemically frozen below a temperature of 175 MeV and use hypersurfaces from realistic viscous hydrodynamic simulations. For additive quark model cross sections and relative phase-space corrections with p3 /2 momentum dependence rather than the quadratic Grad form, we find at moderately high transverse momentum noticeably higher v4(pT) and v6(pT) for protons than for pions. In addition, the value of η /s deduced from elliptic flow data differs by nearly 50% from the value extracted using the naive "democratic Grad" form of freeze-out distributions. To facilitate the use of the self-consistent viscous corrections calculated here in hydrodynamic and hybrid calculations, we also present convenient parametrizations of the corrections for the various hadron species.

  12. Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

    KAUST Repository

    Martínez-Veracoechea, Francisco J.

    2009-03-10

    A combination of particle-based simulations and self-consistent field theory (SCFT) is used to study the stabilization of multiple ordered bicontinuous phases in blends of a diblock copolymer (DBC) and a homopolymer. The double-diamond phase (DD) and plumber\\'s nightmare phase (P) were spontaneously formed in the range of homopolymer volume fraction simulated via coarse-grained molecular dynamics. To the best of our knowledge, this is the first time that such phases have been obtained in continuum-space molecular simulations of DBC systems. Though tentative phase boundaries were delineated via free-energy calculations, macrophase separation could not be satisfactorily assessed within the framework of particle-based simulations. Therefore, SCFT was used to explore the DBC/homopolymer phase diagram in more detail, showing that although in many cases two-phase coexistence of a DBC-rich phase and a homopolymer-rich phase does precede the stability of complex bicontinuous phases the DD phase can be stable in a relatively wide region of the phase diagram. Whereas the P phase was always metastable with respect to macrophase separation under the thermodynamic conditions explored with SCFT, it was sometimes nearly stable, suggesting that full stability could be achieved in other unexplored regions of parameter space. Moreover, even the predicted DD- and P-phase metastability regions were located significantly far from the spinodal line, suggesting that these phases could be observed in experiments as "long-lived" metastable phases under those conditions. This conjecture is also consistent with large-system molecular dynamics simulations that showed that the time scale of mesophase formation is much faster than that of macrophase separation. © 2009 American Chemical Society.

  13. Self-consistent theory of transcriptional control in complex regulatory architectures.

    Directory of Open Access Journals (Sweden)

    Jasper Landman

    Full Text Available Individual regulatory proteins are typically charged with the simultaneous regulation of a battery of different genes. As a result, when one of these proteins is limiting, competitive effects have a significant impact on the transcriptional response of the regulated genes. Here we present a general framework for the analysis of any generic regulatory architecture that accounts for the competitive effects of the regulatory environment by isolating these effects into an effective concentration parameter. These predictions are formulated using the grand-canonical ensemble of statistical mechanics and the fold-change in gene expression is predicted as a function of the number of transcription factors, the strength of interactions between the transcription factors and their DNA binding sites, and the effective concentration of the transcription factor. The effective concentration is set by the transcription factor interactions with competing binding sites within the cell and is determined self-consistently. Using this approach, we analyze regulatory architectures in the grand-canonical ensemble ranging from simple repression and simple activation to scenarios that include repression mediated by DNA looping of distal regulatory sites. It is demonstrated that all the canonical expressions previously derived in the case of an isolated, non-competing gene, can be generalised by a simple substitution to their grand canonical counterpart, which allows for simple intuitive incorporation of the influence of multiple competing transcription factor binding sites. As an example of the strength of this approach, we build on these results to present an analytical description of transcriptional regulation of the lac operon.

  14. A Fully Self-consistent Multi-layered Model of Jupiter

    Science.gov (United States)

    Kong, Dali; Zhang, Keke; Schubert, Gerald

    2016-08-01

    We construct a three-dimensional, fully self-consistent, multi-layered, non-spheroidal model of Jupiter consisting of an inner core, a metallic electrically conducting dynamo region, and an outer molecular electrically insulating envelope. We assume that the Jovian zonal winds are on cylinders parallel to the rotation axis but, due to the effect of magnetic braking, are confined within the outer molecular envelope. We also assume that the location of the molecular-metallic interface is characterized by its equatorial radius {{HR}}e, where R e is the equatorial radius of Jupiter at the 1 bar pressure level and H is treated as a parameter of the model. We solve the relevant mathematical problem via a perturbation approach. The leading-order problem determines the density, size, and shape of the inner core, the irregular shape of the 1 bar pressure level, and the internal structure of Jupiter that accounts for the full effect of rotational distortion, but without the influence of the zonal winds; the next-order problem determines the variation of the gravitational field solely caused by the effect of the zonal winds on the rotationally distorted non-spheroidal Jupiter. The leading-order solution produces the known mass, the known equatorial and polar radii, and the known zonal gravitational coefficient J 2 of Jupiter within their error bars; it also yields the coefficients J 4 and J 6 within about 5% accuracy, the core equatorial radius 0.09{R}e and the core density {ρ }c=2.0× {10}4 {{kg}} {{{m}}}-3 corresponding to 3.73 Earth masses; the next-order solution yields the wind-induced variation of the zonal gravitational coefficients of Jupiter.

  15. Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

    Science.gov (United States)

    Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

    2017-10-01

    We present a code implementing the linearized quasiparticle self-consistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method. Program Files doi:http://dx.doi.org/10.17632/cpchkfty4w.1 Licensing provisions: GNU General Public License Programming language: Fortran 90 External routines/libraries: BLAS, LAPACK, MPI (optional) Nature of problem: Direct implementation of the GW method scales as N4 with the system size, which quickly becomes prohibitively time consuming even in the modern computers. Solution method: We implemented the GW approach using a method that switches between real space and momentum space representations. Some operations are faster in real space, whereas others are more computationally efficient in the reciprocal space. This makes our approach scale as N3. Restrictions: The limiting factor is usually the memory available in a computer. Using 10 GB/core of memory allows us to study the systems up to 15 atoms per unit cell.

  16. Self-Consistent Field Theories for the Role of Large Length-Scale Architecture in Polymers

    Science.gov (United States)

    Wu, David

    At large length-scales, the architecture of polymers can be described by a coarse-grained specification of the distribution of branch points and monomer types within a molecule. This includes molecular topology (e.g., cyclic or branched) as well as distances between branch points or chain ends. Design of large length-scale molecular architecture is appealing because it offers a universal strategy, independent of monomer chemistry, to tune properties. Non-linear analogs of linear chains differ in molecular-scale properties, such as mobility, entanglements, and surface segregation in blends that are well-known to impact rheological, dynamical, thermodynamic and surface properties including adhesion and wetting. We have used Self-Consistent Field (SCF) theories to describe a number of phenomena associated with large length-scale polymer architecture. We have predicted the surface composition profiles of non-linear chains in blends with linear chains. These predictions are in good agreement with experimental results, including from neutron scattering, on a range of well-controlled branched (star, pom-pom and end-branched) and cyclic polymer architectures. Moreover, the theory allows explanation of the segregation and conformations of branched polymers in terms of effective surface potentials acting on the end and branch groups. However, for cyclic chains, which have no end or junction points, a qualitatively different topological mechanism based on conformational entropy drives cyclic chains to a surface, consistent with recent neutron reflectivity experiments. We have also used SCF theory to calculate intramolecular and intermolecular correlations for polymer chains in the bulk, dilute solution, and trapped at a liquid-liquid interface. Predictions of chain swelling in dilute star polymer solutions compare favorably with existing PRISM theory and swelling at an interface helps explain recent measurements of chain mobility at an oil-water interface. In collaboration

  17. Self-consistent Vlasov-Maxwell description of the longitudinal dynamics of intense charged particle beams

    Directory of Open Access Journals (Sweden)

    Ronald C. Davidson

    2004-02-01

    Full Text Available This paper describes a self-consistent kinetic model for the longitudinal dynamics of a long, coasting beam propagating in straight (linear geometry in the z direction in the smooth-focusing approximation. Starting with the three-dimensional Vlasov-Maxwell equations, and integrating over the phase-space (x_{⊥},p_{⊥} transverse to beam propagation, a closed system of equations is obtained for the nonlinear evolution of the longitudinal distribution function F_{b}(z,p_{z},t and average axial electric field ⟨E_{z}^{s}⟩(z,t. The primary assumptions in the present analysis are that the dependence on axial momentum p_{z} of the distribution function f_{b}(x,p,t is factorable, and that the transverse beam dynamics remains relatively quiescent (absence of transverse instability or beam mismatch. The analysis is carried out correct to order k_{z}^{2}r_{w}^{2} assuming slow axial spatial variations with k_{z}^{2}r_{w}^{2}≪1, where k_{z}∼∂/∂z is the inverse length scale of axial variation in the line density λ_{b}(z,t=∫dp_{z}F_{b}(z,p_{z},t, and r_{w} is the radius of the conducting wall (assumed perfectly conducting. A closed expression for the average longitudinal electric field ⟨E_{z}^{s}⟩(z,t in terms of geometric factors, the line density λ_{b}, and its derivatives ∂λ_{b}/∂z,… is obtained for the class of bell-shaped density profiles n_{b}(r,z,t=(λ_{b}/πr_{b}^{2}f(r/r_{b}, where the shape function f(r/r_{b} has the form specified by f(r/r_{b}=(n+1(1-r^{2}/r_{b}^{2}^{n} for 0≤r

  18. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    Energy Technology Data Exchange (ETDEWEB)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M., E-mail: Frans.leermakers@wur.nl [Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6307 HB Wageningen (Netherlands)

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup m}, and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k{sub c} and the area compression modulus k{sub A} are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic

  19. Transition Zone Structure and Dynamics in Mantle Convection Calculations with Self-Consistently Calculated Mineralogy

    Science.gov (United States)

    Tackley, P. J.; Nakagawa, T.; Deschamps, F.; Connolly, J.

    2011-12-01

    Phase diagrams of materials in Earth's transition zone (TZ) are complex and composition-dependent and phase transitions have a first-order influence on mantle dynamics, yet simulations of mantle convection typically include only one or two major phase transitions in the olivine system. In our recent work [1,2], phase assemblages of mantle rocks calculated by free energy minimization for MORB and harzburgite compositions expressed as the ratios of 5 or 6 oxides (CaO-FeO-MgO-Al2O3- SiO2-Na2O) are used to calculate the material properties density, thermal expansivity, specific heat capacity, and seismic velocity as a function of temperature and pressure, which are then incorporated into a numerical thermo-chemical mantle convection model in a 2-D spherical annulus or 3-D spherical shell. The advantage of using such an approach is that thermodynamic parameters affecting dynamics and seismic velocities are included implicitly and self-consistently, obviating the need for ad hoc parameterizations. Here we focus on the resulting thermo-chemical structures in the transition zone and their seismic signature. A robust result is some compositional stratification around 660 km depth caused by the inversion of the MORB-harzburgite density difference between ~660-740 km depth [3], with MORB enrichment in the lower TZ and depletion just below the TZ. The extent of this is quite sensitive to variations in MORB composition of the order 1-2% oxide fraction, particularly FeO and Al2O3, which influence the magnitude and depth of this effect and the density difference. The detailed structure also has a strong lateral variation. We plot radial profiles from different parts of our models, characterizing typical structures and the range of structures, and compare to local seismological profiles as well as profiles from regional inversions [4]. [1] Nakagawa, T., P.J. Tackley, F. Deschamps & J.A.D. Connolly (2009) Geochem. Geophys. Geosyst. 10, doi:10.1029/2008GC002280. [2] Nakagawa, T., P

  20. Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

    Science.gov (United States)

    Cartar, William; Mørk, Jesper; Hughes, Stephen

    2017-08-01

    We present a powerful computational approach to simulate the threshold behavior of photonic-crystal quantum-dot (QD) lasers. Using a finite-difference time-domain (FDTD) technique, Maxwell-Bloch equations representing a system of thousands of statistically independent and randomly positioned two-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within the model. These Maxwell-Bloch equations are implemented by using Lumerical's flexible material plug-in tool, which allows a user to define additional equations of motion for the nonlinear polarization. We implement the gain ensemble within triangular-lattice photonic-crystal cavities of various length N (where N refers to the number of missing holes), and investigate the cavity mode characteristics and the threshold regime as a function of cavity length. We develop effective two-dimensional model simulations which are derived after studying the full three-dimensional passive material structures by matching the cavity quality factors and resonance properties. We also demonstrate how to obtain the correct point-dipole radiative decay rate from Fermi's golden rule, which is captured naturally by the FDTD method. Our numerical simulations predict that the pump threshold plateaus around cavity lengths greater than N =9 , which we identify as a consequence of the complex spatial dynamics and gain coupling from the inhomogeneous QD ensemble. This behavior is not expected from simple rate-equation analysis commonly adopted in the literature, but is in qualitative agreement with recent experiments. Single-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also

  1. Self-consistent phonons in MgSiO3 perovskite

    Science.gov (United States)

    Zhang, D.; Sun, T.; Wentzcovitch, R. M.

    2012-12-01

    There are numerous materials under conditions of interest for which MD is required but still too demanding for first principles. In these cases 1) phonon-phonon interactions are non-negligible, 2) the material is on the verge of mechanical and/or vibrational instabilities, 3) or the material is stabilized by anharmonic fluctuations at high temperatures. MD is suitable for investigating these states as intrinsic anharmonic effects caused by phonon-phonon interactions are naturally included, but the requirement on size and length of the simulations call for more efficient and accurate approaches for phase space sampling. Indeed, MD needs thousands of atoms and 10^4 to 10^5 picosenconds of simulations for thorough sampling of phase space and accurate free energy calculations (e.g. in thermodynamical integration method). Nevertheless, we note that none of these states can be physical-properly addressed by quasi-harmonic approximation (QHA) approach. This is because QHA overlooks the intrinsic harmonicity and only suits mechanically and dynamically stable phases with a limited range in temperature (Up to approximately 2/3 of the melting temperature). Recently, a new breed of methods for calculating anharmonic vibrational spectra has been developed. These methods use MD to extract phonon frequencies renormalized by phonon-phonon interactions (self-consistent phonons - SCPh). More than one procedure to extract SCPh frequencies has been introduced and applied to solids with lattice structures relatively simple compared to those of silicate minerals. Here, we developed an efficient approach that can offer SCPh dispersions in materials with complex crystal lattice structures containing tens of atoms per primitive cell. First-principles MD simulations on supercells containing hundreds of atoms permits the extraction of dynamical matrices and force-constant matrices that can be Fourier interpolated to produce SCPh dispersions. Thoroughly sampling of these dispersions

  2. GRACE L1b inversion through a self-consistent modified radial basis function approach

    Science.gov (United States)

    Yang, Fan; Kusche, Juergen; Rietbroek, Roelof; Eicker, Annette

    2016-04-01

    Implementing a regional geopotential representation such as mascons or, more general, RBFs (radial basis functions) has been widely accepted as an efficient and flexible approach to recover the gravity field from GRACE (Gravity Recovery and Climate Experiment), especially at higher latitude region like Greenland. This is since RBFs allow for regionally specific regularizations over areas which have sufficient and dense GRACE observations. Although existing RBF solutions show a better resolution than classical spherical harmonic solutions, the applied regularizations cause spatial leakage which should be carefully dealt with. It has been shown that leakage is a main error source which leads to an evident underestimation of yearly trend of ice-melting over Greenland. Unlike some popular post-processing techniques to mitigate leakage signals, this study, for the first time, attempts to reduce the leakage directly in the GRACE L1b inversion by constructing an innovative modified (MRBF) basis in place of the standard RBFs to retrieve a more realistic temporal gravity signal along the coastline. Our point of departure is that the surface mass loading associated with standard RBF is smooth but disregards physical consistency between continental mass and passive ocean response. In this contribution, based on earlier work by Clarke et al.(2007), a physically self-consistent MRBF representation is constructed from standard RBFs, with the help of the sea level equation: for a given standard RBF basis, the corresponding MRBF basis is first obtained by keeping the surface load over the continent unchanged, but imposing global mass conservation and equilibrium response of the oceans. Then, the updated set of MRBFs as well as standard RBFs are individually employed as the basis function to determine the temporal gravity field from GRACE L1b data. In this way, in the MRBF GRACE solution, the passive (e.g. ice melting and land hydrology response) sea level is automatically

  3. Bi-functional nonlinearities in monodisperse ZnO nano-grains – Self-consistent transport and random lasing

    Energy Technology Data Exchange (ETDEWEB)

    Lubatsch, Andreas [Georg-Simon-Ohm University of Applied Sciences, Keßlerplatz 12, 90489 Nürnberg (Germany); Frank, Regine, E-mail: r.frank@uni-tuebingen.de [Institute for Theoretical Physics, Optics and Photonics, Eberhard-Karls-Universität, Auf der Morgenstelle 14, 72076 Tübingen (Germany)

    2014-08-20

    We report a quantum field theoretical description of light transport and random lasing. The Bethe-Salpeter equation is solved including maximally crossed diagrams and non-elastic scattering. This is the first theoretical framework that combines so called off-shell scattering and lasing in random media. We present results for the self-consistent scattering mean free path that varies over the width of the sample. Further we discuss the density dependent correlation length of self-consistent transport in disordered media composed of semi-conductor Mie scatterers.

  4. Time machines the principle of self-consistency as a consequence of the principle of minimal action

    CERN Document Server

    Carlini, A; Mensky, M B; Novikov, I D; Soleng, H H

    1995-01-01

    We consider the action principle to derive the classical, non-relativistic motion of a self-interacting particle in a 4-D Lorentzian spacetime containing a wormhole and which allows the existence of closed time-like curves. For the case of a `hard-sphere' self-interaction potential we show that the only possible trajectories (for a particle with fixed initial and final positions and which traverses the wormhole once) minimizing the classical action are those which are globally self-consistent, and that the `Principle of self-consistency' (originally introduced by Novikov) is thus a natural consequence of the `Principle of minimal action.'

  5. Self Consistent Ambipolar Transport and High Frequency Oscillatory Transient in Graphene Electronics

    Science.gov (United States)

    2015-08-17

    condensed matter physicists, chemists, and engineers. What really sets graphene apart from conventional semiconductor is that it’s electrons behave as...s. As a result, carriers in graphene travel with Fermi velocity vF that is much larger than in conventional semiconductors . 32 The high value of vF... graphene devices. The basic mechanism relies on quasi-ballistic acceleration of free carriers in constant electric fields followed by sudden LO

  6. Inversion of Solid Earth's Varying Shape 2: Using Self-Consistency to Infer Static Ocean Topography

    Science.gov (United States)

    Blewitt, G.; Clarke, P. J.

    2002-12-01

    We have developed a spectral approach to invert for the redistribution of mass on the Earth's surface given precise global geodetic measurements of the solid Earth's geometrical shape. We used the elastic load Love number formalism to characterize the redistributed mass as a spherical harmonic expansion, truncated at some degree and order n. [Clarke and Blewitt, this meeting]. Here we incorporate the additional physical constraint that the sea surface in hydrostatic equilibrium corresponds to an equipotential surface, to infer the non-steric component of static ocean topography. Our model rigorously accounts for self-gravitation of the ocean, continental surface mass, and the deformed solid Earth, such that the sea surface adopts a new equipotential surface consistent with ocean-land mass exchange, deformation of the geoid, deformation of the sea floor, and the geographical configuration of the oceans and continents. We develop a self-consistent spectral inversion method to solve for the distribution of continental surface mass that would generate geographic variations in relative mean sea level such that the total (ocean plus continental) mass distribution agrees with the original geodetic estimates to degree and order n. We apply this theory to study the contribution of seasonal inter-hemispheric (degree-1) mass transfer to seasonal variation in static ocean topography, using a published empirical seasonal model for degree-1 surface loading derived using GPS coordinate time series from the global IGS network [Blewitt et al., Science 294, 2,342-2,345, 2001]. The resulting predictions of seasonal variations of relative sea level strongly depend on location, with peak variations ranging from 3 mm to 19 mm. The largest peak variations are predicted in mid-August around Antarctica and the southern hemisphere in general; the lowest variations are predicted in the northern hemisphere. Corresponding maximum continental loading occurs in Canada and Siberia at the water

  7. Spectrophotometric Determination and Thermodynamic Parameters ...

    African Journals Online (AJOL)

    Erah

    Spectrophotometric Determination and Thermodynamic. Parameters of Charge Transfer Complexation Between. Stavudine and Chloranilic Acid. Wilfred O Obonga, Edwin O Omeje*, Philip F Uzor and Malachy O Ugwu. Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University ...

  8. Self-consistent field modeling of poly(ethylene oxide) adsorption onto silica: The multiple roles of electrolytes

    NARCIS (Netherlands)

    Postmus, B.R.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2008-01-01

    In technological applications, it is increasingly important to understand and predict interfacial phenomena. Using a self-consistent field model within the Scheutjens¿Fleer discretization scheme, we have developed a molecularly realistic model of the adsorption of poly(ethylene oxide) (PEO) onto

  9. The exact solution of self-consistent equations in the scanning near-field optic microscopy problem

    DEFF Research Database (Denmark)

    Lozovski, Valeri; Bozhevolnyi, Sergey I.

    1999-01-01

    The macroscopic approach that allows one to obtain an exact solution of the self-consistent equation of the Lippmann-Schwinger type is developed. The main idea of our method consist in usage of diagram technque for exact summation of the infinite series corresponding to the iteration procedure fo...

  10. Interaction of cholesterol-like molecules in polyunsaturated phosphatidylcholine lipid bilayers as revealed by a self-consistent field theory

    NARCIS (Netherlands)

    Leermakers, F.A.M.; Rabinovich, A.L.

    2007-01-01

    Cholesterol is one of the most abundant components in biological membranes. In this paper we apply a detailed state-of-the-art self-consistent field (SCF) theory to predict the influence of cholesterol-look-alikes in the bilayer composed of

  11. Pearl-necklace structures in core-shell molecular brushes: Experiments, Monte Carlo simulations and self-consistent field modeling

    NARCIS (Netherlands)

    Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.

    2008-01-01

    We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)

  12. Association behaviour of glucitol amine gemini surfactants - Self-consistent-field theory and molecular-dynamics simulations

    NARCIS (Netherlands)

    van Eijk, MCP; Bergsma, M; Marrink, SJ

    The association behaviour of a number of glucitol amine gemini surfactants has been investigated by means of molecular dynamics and self-consistent-field calculations. We have shown that the titratable head group of the surfactant is responsible for a micelle-to-membrane transition when changing the

  13. New Spectrophotometric Method for Determination of Cadmium

    Directory of Open Access Journals (Sweden)

    K. S. Parikh

    2009-01-01

    Full Text Available The reagent 2-hydroxy-4-n-butoxy-5-bromopropiophenone thiosemicarbazone (HBBrPT has been used for the determination of Cd(II by using spectrophotometric method. The reagent HBBrPT gave an intense yellow colour with Cd(II solution in basic medium. The maximum absorbance was observed at 440 nm, in basic buffer solution (pH 10.00. The molor absorptivity and Sandell’s sensitivity of Cd(II-HBBrPT complex were 4035 mol-1 cm-1 and 0.02765 μg cm-2 respectively. The stability constant of 1:2 Cd(II-HBBrPT complex was 8.46×106. The effect of various iron was also studied.

  14. Self-Consistent Field and Polarizable Continuum Model: A New Strategy of Solution for the Coupled Equations.

    Science.gov (United States)

    Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta; Frisch, Michael J

    2011-03-08

    We present a new strategy for the solution of the self-consistent field (SCF) equations when solvent effects are included by means of the polarizable continuum model (PCM). By exploiting the recently introduced variational formalism of the PCM (VPCM), we are able to recast the self-consistent reaction field problem as an energy functional of both electronic and polarization degrees of freedom. The variational minimization of such a functional leads to the free energy of the solvated molecule at a given geometry. In this contribution we describe an effective procedure and its implementation to achieve the solution of such a variational problem. Moreover, we present numerical evidence that the new approach is superior to the traditional one in terms of performance, especially when a relatively inexpensive semiempirical method is used to describe medium- and large-size solutes.

  15. Self-consistent linear density response within the LDA+U method: Application to transition-metal oxides(*)

    Science.gov (United States)

    Eguiluz, A. G.; Restrepo, O. D.; Kunes, J.; Pickett, W. E.

    2006-03-01

    We formulate a scheme to calculate self-consistently the dynamical linear density-response function based on correlated LDA+U theory. The orbital dependent VU term in the Kohn- Sham potential, leads to an additional self-consistent condition in the density fluctuations. The end result is a density response function which includes electron-hole interactions (that is, it goes beyond the random-phase approximation). We assess the performance of our scheme by calculating the electron-hole excitation spectrum of prototype transition metal oxides for arbitrary momentum transfers. (*) DOE-CMSN PCSCS collaboration. (1) Supported by NSF ITR-DMR 0219332. (2) Managed by UT-Battelle for the U.S. DOE under contract DE- AC05-00OR22725. (3) Supported by DOE Grant DE-FG03-01ER45876

  16. Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

    Energy Technology Data Exchange (ETDEWEB)

    Bates, Jefferson E.; Shiozaki, Toru [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)

    2015-01-28

    We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.

  17. A relativistic self-consistent model for studying enhancement of space charge limited emission due to counter-streaming ions

    Science.gov (United States)

    Lin, M. C.; Verboncoeur, J.

    2016-10-01

    A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.

  18. Application of the adiabatic self-consistent collective coordinate method to a solvable model of prolate-oblate shape coexistence

    CERN Document Server

    Kobayasi, M; Nakatsukasa, T; Matsuo, M

    2003-01-01

    The adiabatic self-consistent collective coordinate method is applied to an exactly solvable multi-O(4) model that is designed to describe nuclear shape coexistence phenomena. The collective mass and dynamics of large amplitude collective motion in this model system are analyzed, and it is shown that the method yields a faithful description of tunneling motion through a barrier between the prolate and oblate local minima in the collective potential. The emergence of the doublet pattern is clearly described. (author)

  19. A Simulation Model for Drift Resistive Ballooning Turbulence Examining the Influence of Self-consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

    2015-11-01

    Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).

  20. Self-Consistent Ring Current Modeling with Propagating Electromagnetic Ion Cyclotron Waves in the Presence of Heavy Ions

    Science.gov (United States)

    Khazanov, George V.

    2006-01-01

    The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. To describe the RC evolution itself this study uses the ring current-atmosphere interaction model (RAM). RAM solves the gyration and bounce-averaged Boltzmann-Landau equation inside of geosynchronous orbit. Originally developed at the University of Michigan, there are now several branches of this model currently in use as describe by Liemohn namely those at NASA Goddard Space Flight Center This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at GEM meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

  1. short communication indirect spectrophotometric determination

    African Journals Online (AJOL)

    Preferred Customer

    E-mail: asamin2002@hotmail.com. SHORT COMMUNICATION. INDIRECT SPECTROPHOTOMETRIC DETERMINATION OF ... arthritis, osteoarthritis, ankylosing spondylitis, and acute pain in musculoskeletal disorder and acute gout. It has been shown to be an effective analgesic in fracture, dental, postoperative and.

  2. KINETIC SPECTROPHOTOMETRIC DETERMINATION OF SOME ...

    African Journals Online (AJOL)

    Preferred Customer

    ABSTRACT. A simple and sensitive kinetic spectrophotometric method was developed for the determination of some fluoroquinolonea antibiotics; gemifloxacin mesylate, moxifloxacin hydrochloride and gatifloxacin in bulk and in pharmaceutical preparations. The method is based upon a kinetic investigation of the oxidation ...

  3. KINETIC SPECTROPHOTOMETRIC DETERMINATION OF SOME ...

    African Journals Online (AJOL)

    Preferred Customer

    (KMnO4) in alkaline medium (NaOH). The intensity of the color was increased with time and therefore, a kinetically based method was developed for the spectrophotometric determination of these drugs in pharmaceutical formulations. The absorbance of the oxidation product remains stable for at least 8.0 hours.

  4. Spectrophotometric determination of association constant

    DEFF Research Database (Denmark)

    2016-01-01

    Least-squares 'Systematic Trial-and-Error Procedure' (STEP) for spectrophotometric evaluation of association constant (equilibrium constant) K and molar absorption coefficient E for a 1:1 molecular complex, A + B = C, with error analysis according to Conrow et al. (1964). An analysis of the Charge...

  5. Spectrophotometric determination of eflornithine hydrochloride ...

    African Journals Online (AJOL)

    Purpose: To develop and validate a spectrophotometric method for the quantitative determination of eflornithine hydrochloride as a pure compound and in pharmaceutical formulations. Methods: The method involved the reaction of the target compound with vanillin reagent at specific pH 5.6 to produce a green reddish color ...

  6. SPECTROPHOTOMETRIC METHOD FOR THE DETERMINATION ...

    African Journals Online (AJOL)

    A simple, rapid and sensitive spectrophotometric method has been developed for the determination of iodate (IO3-) in table salt and sea water. The proposed method is based on the reaction of iodate with potassium iodide in an acid medium to liberate iodine. The liberated iodine bleaches the blue color of methylene blue ...

  7. Second derivative spectrophotometric determination of ...

    African Journals Online (AJOL)

    Hemn

    2013-11-13

    Nov 13, 2013 ... To our knowledge, there are no derivative spectrophotometric methods concerning the determination of cyclophosphamide in pharmaceutical formulations. Derivative spectrophotometry is an analytical technique of great utility for extracting both qualitative and quanti. *Corresponding author. E-mail: ...

  8. Spectrophotometric Determination of Eflornithine Hydrochloride ...

    African Journals Online (AJOL)

    Purpose: To develop and validate a spectrophotometric method for the quantitative determination of eflornithine hydrochloride as a pure compound and in pharmaceutical formulations. Methods: The method involved the reaction of the target compound with vanillin reagent at specific pH. 5.6 to produce a green reddish color ...

  9. Second derivative spectrophotometric determination of ...

    African Journals Online (AJOL)

    A new, simple, rapid, wide applicable range and reliable second derivative spectrophotometric method has been developed for determination of cyclophosphamide (CP) in bulk and pharmaceutical dosage forms. Calibration graph is linear in the concentration range of 25 - 200 μg/ml of CP with 10 μg/ml of detection limit and ...

  10. \\bar{\\partial }-problem and Cauchy matrix for the mKdV equation with self-consistent sources

    Science.gov (United States)

    Zhu, Junyi; Zhou, Dewen; Geng, Xianguo

    2014-06-01

    The modified Korteweg-de Vries (mKdV) and Maxwell-Bloch system is studied by using the dressing method based on the local 2 × 2 matrix \\bar{\\partial }-problem. By virtue of a singular dispersion relation, we derive the present mKdV equation with self-consistent sources which change the velocities of the solitons. The explicit solutions, including the bright and dark type N-soliton solutions due to different forms of the spectral transform matrix, are given by virtue of the properties of the Cauchy matrix.

  11. Quasiparticle Lagrangian for the binding energies and self-consistent fields of nuclei in the Fermi-liquid approach

    Energy Technology Data Exchange (ETDEWEB)

    Sapershtein, E.E.; Khodel' , V.A.

    1981-07-01

    The problem of calculating the binding energy and self-consistent field of a nucleus in terms of the effective interaction of quasiparticles at the Fermi surface is solved. It is shown that for this one can go over from the system of N Fermi particles to a system of N interacting quasiparticles described by an effective quasiparticle Lagrangian L/sub q/. It is shown that the corresponding quasiparticle energy is equal to the ground-state energy of the system. The connection between the parameters of the effective Lagrangian and the constants of the quasiparticle interaction introduced in the theory of finite Fermi systems is established.

  12. Initial Self-Consistent 3-D Electron-Cloud Simulations of LHC Beam with the Code WARP+POSINST

    CERN Document Server

    Vay, Jean-Luc; Friedman, Alex; Furman, Miguel; Grote, D P

    2005-01-01

    We present initial results from the self-consistent beam-cloud dynamics simulations of a sample LHC beam, using a newly developed set of modeling capability based on a merger of the three-dimensional parallel Particle-In-Cell accelerator code WARP and the electron cloud code POSINST.*,** Although the storage ring model we use as a test bed to contain the beam is much simpler and shorter than the LHC, its lattice elements are realistically modeled, as is the beam and the electron cloud dynamics. The simulated mechanisms for generation and absorption of the electrons at the walls are based on previously validated models available in POSINST.***

  13. Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-harmonic generation

    CERN Document Server

    Sato, Takeshi; Brezinova, Iva; Lackner, Fabian; Nagele, Stefan; Burgdorfer, Joachim

    2016-01-01

    We present the numerical implementation of the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method [Phys. Rev. A, 88, 023402 (2013)] for atoms driven by a strong linearly polarized laser pulse. The present implementation treats the problem in its full dimensionality and introduces a gauge-invariant frozen-core approximation, an efficient evaluation of the Coulomb mean field scaling linearly with the number of basis functions, and a split-operator method specifically designed for stable propagation of stiff spatial derivative operators. We apply this method to high-harmonic generation in helium, beryllium, and neon and explore the role of electron correlations.

  14. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2013-01-01

    We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

  15. Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces

    DEFF Research Database (Denmark)

    Ferrighi, Lara; Madsen, Georg Kent Hellerup; Hammer, Bjørk

    2011-01-01

    The adsorption of benzene, pyridine, and two nucleobases on the Au(111) surface has been investigated using a fully relaxed, self-consistent meta-generalized gradient approximation (meta-GGA) density functional theory setup with the M06-L functional. The meta-GGA based molecule-surface separation...... covalent and non-covalent bonding regions of orbital overlap....... are shortened and the adsorption bond strengths of the molecules are greatly improved over the virtually non-interacting results obtained when using a plain GGA exchange-correlation functional. The nucleobases containing oxygen atoms show higher corrugation with adsorption site and orientation than the other...

  16. Self-consistent calculations within the Green's function method including particle-phonon coupling and the single-particle continuum

    Science.gov (United States)

    Lyutorovich, N.; Speth, J.; Avdeenkov, A.; Grümmer, F.; Kamerdzhiev, S.; Krewald, S.; Tselyaev, V. I.

    2008-09-01

    The Green’s function method in the Quasiparticle Time Blocking Approximation is applied to nuclear excitations in 132Sn and 208Pb. The calculations are performed self-consistently using a Skyrme interaction. The method combines the conventional RPA with an exact single-particle continuum treatment and considers in a consistent way the particle-phonon coupling. We reproduce not only the experimental values of low-and high-lying collective states but we also obtain fair agreement with the data of non-collective low-lying states that are strongly influenced by the particle-phonon coupling.

  17. Self-consistency for low self-esteem in dissonance processes: the role of self-standards.

    Science.gov (United States)

    Stone, Jeff

    2003-07-01

    The self-consistency revision of cognitive dissonance theory predicts that people with low self-esteem are less likely to experience dissonance arousal compared to people with high self-esteem. Two experiments investigated how the accessibility of different self-standards in the context of a dissonant act activates the consistency role of self-esteem in the process of cognitive dissonance arousal. In Experiment I, after participants wrote a counter-attitudinal essay, priming personal self-standards caused more attitude change for those with high compared to low self-esteem, whereas priming no standards or priming normative self-standards caused the same level of attitude change among both self-esteem groups. Experiment 2 showed that the self-consistency effect for low self-esteem participants only occurred among those who were high in self-certainty when personal self-standards were primed. The importance of self-standards for understanding the role of self-esteem in dissonance processes is discussed.

  18. The self-consistent model of the anomalously slow relaxation of the systems nonwetting liquid-nanoporous medium

    Science.gov (United States)

    Borman, Vladimir Dmitrievich; Borodulya, Nikolay Andreevich; Belogorlov, Anton Anatolevich; Tronin, Vladimir Nikolaevich

    2017-11-01

    This paper provides information on a self-consistent model of an anomalously slow relaxation of nonwetting liquid-nanoporous medium systems with a random size distribution of pores, which introduces changes in interaction between local liquid cluster configurations in the process of liquid outflow from the porous medium. A self-consistent equation was deduced, the solution of which determines a functional connection of porous medium filling degree or time 𝜃(t). It is shown that the anomalously slow relaxation is presented as a process of decay of interacting local metastable configurations, initialized by thermal fluctuations. As time increments, relaxation acceleration takes place with subsequent avalanche fluid outflow from the porous medium, which is connected with interaction decrease between local configurations. The dependence of the fraction of volume of liquid remaining in a porous medium changes by the power law 𝜃(t) ˜ t‑α(T,t). It is shown that for a system of water-L23 at the initial stage in the time range of 10s < t < 103s, an index assumes a constant value α ≈const(T), while at the following stage the acceleration of relaxation and the increase of parameter α(T,t) are observed.

  19. Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

    Science.gov (United States)

    Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

    2007-01-01

    We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

  20. Communication: the description of strong correlation within self-consistent Green's function second-order perturbation theory.

    Science.gov (United States)

    Phillips, Jordan J; Zgid, Dominika

    2014-06-28

    We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

  1. Self-consistency, spin-orbit and other advances in the FDMNES code to simulate XANES and RXD experiments

    Energy Technology Data Exchange (ETDEWEB)

    Joly, Y; Bunau, O; Lorenzo, J E; Galera, R M; Grenier, S [Institut Neel, CNRS and Universite Joseph Fourier, BP166, F-38042 Grenoble Cedex 9 (France); Thompson, B, E-mail: yves.joly@grenoble.cnrs.f [17 rue Jules Flandrin, F-38100 Grenoble (France)

    2009-11-15

    A user friendly tool allowing the simulation of x-ray absorption near edge structure (XANES) spectra and Resonant X-ray Diffraction (RXD) peak intensity is necessary for many purposes. We present the actual developments of the FDMNES code which realizes this task in a mono-electronic approach. The code uses both the multiple-scattering theory and the finite different method in a fully relativistic frame, including thus the spin-orbit interaction. In diffraction, the resonant and non-resonant, magnetic and non-magnetic components are all included, allowing an easy use by non experts of the code. In the same idea, the automatic analysis of the unit cell (or molecule) symmetry greatly simplifies the user's work. Summation on and energy shift between the different absorption sites are automatically included. Comparison with experiment in order to fit parameters is also possible. The last advances with the self-consistent calculations are discussed. It is shown that within the multiple-scattering theory, using the muffin-tin approximation on the shape of the potential, the improvement is not high for non magnetic situation and limited to the pre-edge region. The improvements coming from the non-muffin-tin corrections are notably higher. More improvement results from self-consistency for the magnetic NdMg system. Various examples in oxides and metal in RXD and XANES are given showing the potentiality of the code. The fit procedure is applied in the magnetite low temperature phase case.

  2. Self-consistent calculation of the radial electric field with ion orbit loss mechanism by using BOUT +

    Science.gov (United States)

    Li, N. M.; Xu, X. Q.; Wilks, T. M.; Gui, B.; Xiao, X. T.; Sun, J. Z.; Wang, D. Z.

    2017-10-01

    The steady state radial electric field (Er) can be self-consistently calculated by coupling a plasma transport model with a quasi-neutrality constraint and the vorticity formulation within the BOUT + + framework. Based on the experimentally measured plasma density and temperature profiles inside the separatrix, the effective particle and heat diffusivities can be interpreted from the set of plasma transport equations. The effective diffusivities are then extended into the scrape off layer (SOL) to calculate the plasma density, temperature and flow profiles across the separatrix into the SOL. With plasma quantities defined in both the pedestal and SOL regions, the electric field can be calculated across the separatrix from the vorticity equations with a sheath boundary condition, and the cross-field drifts are shown to play a significant role by inducing a net flow in both the edge and the SOL region. The sheath boundary condition acts to generate a large, positive Er in the SOL, which is consistent with experimental measurements. Furthermore, the particle, momentum, and energy ion-orbit losses are incorporated into the transport equations and shown to impact intrinsic rotation, and therefore the self-consistent Er calculation. Prepared by LLNL under Contract DE-AC52-07NA27344 and the CSC (No. 201606060097).

  3. Simple spectrophotometric determination of monopersulfate.

    Science.gov (United States)

    Wacławek, S; Grübel, K; Černík, M

    2015-10-05

    A simple, sensitive and accurate spectrophotometric method has been developed and validated for the determination of monopersulfate (MPS) which is an active part of potassium monopersulfate triple salt that has the commercial name - Oxone. This work proposes a spectrophotometric determination of monopersulfate based on modification of the iodometric titration method. The analysis of absorption spectra was made for the concentration range from 1.35 to 13.01 ppm of MPS (with a detection and quantification limit of 0.41 and 1.35 ppm, respectively) and different pH values. The influence of several anions on the measurement was also investigated. Furthermore, the absorbance of iron and cobalt (often used as free radical initiators) proved to have no effect on the measurement of MPS concentrations. On the basis of the conducted studies, we propose 395 nm as an optimal wavelength for the determination of MPS concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Spectrophotometric analysis of irradiated spices

    Energy Technology Data Exchange (ETDEWEB)

    Josimovic, L.; Cudina, I.

    1987-01-01

    Seven different spices (thyme, cinnamon, coriander, caraway, pimento, paprika, black pepper) were treated by gamma radiation at an absorbed dose of 10 kGy, and the effect on chemical quality was determined. The effects of this dose were assessed by spectrophotometric analysis of some water-soluble constituents of spices (carbohydrates; carbonyl compounds) and on the content of water-insoluble steam-volatile oils. The colour of paprika and the content of piperine in pepper held in different packaging materials were measured in unirradiated and irradiated samples as a function of storage time. In all cases irradiation does not bring about any distinct qualitative or quantitative chemical changes based on spectrophotometric analysis of spice extracts.

  5. Thermodynamics of Polymer-Clay Nanocomposites Revisited: Compressible Self-Consistent Field Theory Modeling of Melt-Intercalated Organoclays

    Science.gov (United States)

    Ginzburg, Valeriy; Jog, Prasanna; Weinhold, Jeffrey; Srivastava, Rakesh

    2010-03-01

    We formulate a ``compressible'' version of lattice self-consistent field theory (SCFT) to describe thermodynamic behavior of organically modified clays in polymer melt. The melt consists of the homopolymer matrix and a fraction of end-functionalized ``active'' chains, each chain having a single ``sticker'' end-group with strong affinity to the clay surface. We calculate the phase map for this system as function of the melt composition and the strength of the ``sticker'' adhesion to the clay. It is shown that within the compressible SCFT model, intercalated morphologies are favored in a significantly broader parameter range than was expected based on the incompressible SCFT analysis. We provide a qualitative analysis of this result and discuss implications for the physics of nanocomposites in general.

  6. Self-consistent-field (SCF) and multiconfiguration (MC) Hartree-Fock (HF) methods in atomic calculations: Numerical integration approaches

    Science.gov (United States)

    Fischer, Charlotte Froese

    1986-06-01

    The self-consistent field (SCF) and multiconfiguration (MC) Hartree-Fock (HF) methods are reviewed. The emphasis is on the specification, design and implementation of these methods as a part of an atomic structure software package, dealing with wavefunction determination. Numerical integration approaches will be used throughout. After outlining a class of MCHF problems, the derivation of the MCHF equations is reviewed and some theory developed on the variation of the energy functional with respect to a rotation of the orbital basis among orbitals of the same symmetry. Various procedures are proposed and evaluated for dealing with cases where the radial basis for a given total energy is not unique. A numerical MC SCF procedure is described using a top-down approach. The overall algorithm will be outlined first with numerical details provided later. Finally some test cases are proposed.

  7. Spin {ital M}1 excitations in deformed nuclei from self-consistent Hartree-Fock plus random-phase approximation

    Energy Technology Data Exchange (ETDEWEB)

    Sarriguren, P.; Moya de Guerra, E.; Nojarov, R. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, Serrano 119, E-28006 Madrid (Spain)

    1996-08-01

    We present a method to study spin magnetic dipole excitations in deformed nuclei within the quasiparticle random phase approximation based on self-consistent Hartree-Fock mean fields and residual interactions derived from the same effective two-body force. We perform a comprehensive study covering different Skyrme forces and various mass regions, and discussing the role of the mean field and of the residual interaction. An overall agreement with experimental data is obtained with the SG2 force. We study the systematics and the deformation dependence of the spin {ital M}1 strength distributions of {ital K}{sup {pi}}=1{sup +} excitations. It is found for the first time that the summed spin {ital M}1 strength obeys a quadratic dependence on deformation in the two isotope chains studied, {sup 142,146,148,150}Nd and {sup 144,148,150,152,154}Sm. {copyright} {ital 1996 The American Physical Society.}

  8. Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride

    Science.gov (United States)

    Gong, Wenbin; Zhang, Wei; Wang, Chengbin; Yao, Yagang; Lu, Weibang

    2017-11-01

    The interlayer sliding behaviors of hexagonal boron nitride (h -BN) were investigated via a density functional theory approach with dispersion interaction included. It was found that the self-consistent screening effect (SCS) and the polarizability contractions had significant influences on London dispersion forces, which are responsible for not only the stacking modes but also for the sliding behaviors of h -BN. In consideration of the ionic characteristics of h -BN, surprisingly, the calculated dispersion force was found to dominate the electrostatic interaction along a minimum-energy sliding pathway and make a pronounced contribution (˜35 %) to the barrier during the constrained sliding. This study demonstrates that the SCS and polarizability contractions play important roles in the sliding behaviors of h -BN and that the long-range dispersion interaction should be carefully treated, even in systems with ionic characteristics.

  9. Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

    Science.gov (United States)

    Wieser, R

    2017-05-04

    A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

  10. Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2013-10-28

    We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

  11. Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Gorczyca, I.

    2010-01-01

    The electronic band structures of InN, GaN, and a hypothetical ordered InGaN2 compound, all in the wurtzite crystal structure, are calculated using the quasiparticle self-consistent GW approximation. This approach leads to band gaps which are significantly improved compared to gaps calculated...... on the basis of the local approximation to density functional theory, although generally overestimated by 0.2–0.3 eV in comparison with experimental gap values. Details of the electronic energies and the effective masses including their pressure dependence are compared with available experimental information....... The band gap of InGaN2 is considerably smaller than what would be expected by linear interpolation implying a significant band gap bowing in InGaN alloys....

  12. On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

    2014-09-14

    Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

  13. Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

    DEFF Research Database (Denmark)

    Patrick, Christopher; Thygesen, Kristian Sommer

    2016-01-01

    In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... and qualitatively different from that found from calculations employingU-corrected (semi)local functionals.However we also find that the+U term cannot be used to correct the RPA’s poor description of the heat of formation of NiO....

  14. Self-consistent modeling of thermal and elastic properties of unconventional superconductor PuCoGa{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Filanovich, A.N., E-mail: a.n.filanovich@urfu.ru; Povzner, A.A., E-mail: a.a.povzner@urfu.ru

    2016-06-15

    A self-consistent thermodynamic model of PuCoGa{sub 5} is developed, which for the first time takes into account the anharmonicity of both acoustic phonons, described within a Debye model, and optical phonons, considered in an Einstein approximation. Within the framework of this model, we have calculated the temperature dependencies of lattice contributions to heat capacity, bulk modulus, volumetric coefficient of thermal expansion, Debye and Einstein temperatures and their Grüneisen parameters. The electronic heat capacity of PuCoGa{sub 5} is obtained, which demonstrates an unusual temperature dependence with two maxima. In addition, it is shown that an abnormal low temperature behavior of the bulk modulus of PuCoGa{sub 5} is not caused by the effects of lattice anharmonicity and is most likely due to the valence fluctuations, which is in agreement with previous studies.

  15. Slab-mantle interactions in simulations of self-consistent mantle convection with single-sided subduction

    Science.gov (United States)

    Crameri, F.; Tackley, P. J.; Meilick, I.; Gerya, T. V.; Kaus, B. J. P.

    2012-04-01

    Subduction zones on present-day Earth are strongly asymmetric features (Zhao 2004) composed of an overriding plate above a subducting plate that sinks into the mantle. Our recent advances in numerical modelling allow global mantle convection models to produce single-sided subduction self-consistently by allowing for free surface topography on and lubrication between the converging plates (Crameri et al., 2012). Thereby, they are indicating important mantle-slab interactions. The increase of viscosity with depth is an important mantle property affecting the dynamics of subduction: a large viscosity increase on the one hand favours an immediate stagnant lid because the slab cannot sink fast enough, while a small increase on the other hand does not provide enough resistance for the sinking slab and therefore facilitates an immediate slab break-off. While in the mobile lid (plate tectonic like) regime, our model also shows that single-sided subduction in turn has strong implications on Earth's interior such as its rms. velocity or its stress distribution. The arcuate trench curvature is such a feature that is caused by single-sided subduction in 3-D geometry. The pressure difference between the mantle region below the inclined sinking slab and the region above it causes a toroidal mantle flow around the slab edges. This flow of mantle material is responsible for forming the slabs and subsequently also the subduction trenches above it towards an arcuate shape. For this study we perform experiments in 2-D and global spherical 3-D, fully dynamic mantle convection models with self-consistent plate tectonics. These are calculated using the finite volume multi-grid code StagYY (Tackley 2008) with strongly temperature and pressure-dependent viscosity, ductile and/or brittle plastic yielding, and non-diffusive tracers tracking compositional variations (the 'air' and the weak crustal layer in this case).

  16. Incorporating sediment compaction into a gravitationally self-consistent model for ice age sea-level change

    Science.gov (United States)

    Ferrier, Ken L.; Austermann, Jacqueline; Mitrovica, Jerry X.; Pico, Tamara

    2017-10-01

    Sea-level changes are of wide interest because they regulate coastal hazards, shape the sedimentary geologic record and are sensitive to climate change. In areas where rivers deliver sediment to marine deltas and fans, sea-level changes are strongly modulated by the deposition and compaction of marine sediment. Deposition affects sea level by increasing the elevation of the seafloor, by perturbing crustal elevation and gravity fields and by reducing the volume of seawater through the incorporation of water into sedimentary pore space. In a similar manner, compaction affects sea level by lowering the elevation of the seafloor and by purging water out of sediments and into the ocean. Here we incorporate the effects of sediment compaction into a gravitationally self-consistent global sea-level model by extending the approach of Dalca et al. (2013). We show that incorporating compaction requires accounting for two quantities that are not included in the Dalca et al. (2013) analysis: the mean porosity of the sediment and the degree of saturation in the sediment. We demonstrate the effects of compaction by modelling sea-level responses to two simplified 122-kyr sediment transfer scenarios for the Amazon River system, one including compaction and one neglecting compaction. These simulations show that the largest effect of compaction is on the thickness of the compacting sediment, an effect that is largest where deposition rates are fastest. Compaction can also produce minor sea-level changes in coastal regions by influencing shoreline migration and the location of seawater loading, which perturbs crustal elevations. By providing a tool for modelling gravitationally self-consistent sea-level responses to sediment compaction, this work offers an improved approach for interpreting the drivers of past sea-level changes.

  17. Diagnostic Study and Self-Consistent Modelling of a Low-Pressure He-Xe Discharge for Lighting Purpose

    Science.gov (United States)

    Bussiahn, René; Gortchakov, Serguei; Lange, Hartmut; Uhrlandt, Dirk

    2003-10-01

    A glow discharge in a mixture of helium and 2% xenon in a cylindrical tube is considered, which can be used for the design of mercury-free low-pressure VUV radiation sources and fluorescent lamps. Optimal operation conditions with respect to the efficiency and the output power of the 147 nm resonance radiation of xenon atoms are evaluated by experimental investigations assisted by a self-consistent analysis of the dc positive column plasma. The column plasma is investigated in the range of the total pressure p0 from 133 to 470 Pa at discharge currents Iz from 5 to 200 mA using tubes with the radii r_w=0.5, 0.875 and 1.12 cm. Tunable diode laser absorption spectroscopy has been applied to determine the absolute densities of the Xe(1s_5), Xe(1s_4), Xe(1s_3) and Xe(1s_2) states and their radial profiles. The axial electric field has been measured by means of two Langmuir probes. Theoretical investigations of the dc column plasma use a self-consistent hybrid model which comprises a treatment of the non-local electron kinetics and the radial space charge confinement as well as a detailed balance description of all important excited states. The accuracy of the model is evaluated by detailed comparisons of model results and measurements for several discharge parameter conditions. In addition, the model is used for the study of the radiation efficiency and output power in extended parameter ranges of the dc glow discharge.

  18. A simple and self-consistent geostrophic-force-balance model of the thermohaline circulation with boundary mixing

    Directory of Open Access Journals (Sweden)

    J. Callies

    2012-01-01

    Full Text Available A simple model of the thermohaline circulation (THC is formulated, with the objective to represent explicitly the geostrophic force balance of the basinwide THC. The model comprises advective-diffusive density balances in two meridional-vertical planes located at the eastern and the western walls of a hemispheric sector basin. Boundary mixing constrains vertical motion to lateral boundary layers along these walls. Interior, along-boundary, and zonally integrated meridional flows are in thermal-wind balance. Rossby waves and the absence of interior mixing render isopycnals zonally flat except near the western boundary, constraining meridional flow to the western boundary layer. The model is forced by a prescribed meridional surface density profile.

    This two-plane model reproduces both steady-state density and steady-state THC structures of a primitive-equation model. The solution shows narrow deep sinking at the eastern high latitudes, distributed upwelling at both boundaries, and a western boundary current with poleward surface and equatorward deep flow. The overturning strength has a 2/3-power-law dependence on vertical diffusivity and a 1/3-power-law dependence on the imposed meridional surface density difference. Convective mixing plays an essential role in the two-plane model, ensuring that deep sinking is located at high latitudes. This role of convective mixing is consistent with that in three-dimensional models and marks a sharp contrast with previous two-dimensional models.

    Overall, the two-plane model reproduces crucial features of the THC as simulated in simple-geometry three-dimensional models. At the same time, the model self-consistently makes quantitative a conceptual picture of the three-dimensional THC that hitherto has been expressed either purely qualitatively or not self-consistently.

  19. Dancing to ChaNGa: A Self-Consistent Prediction For Close SMBH Pair Formation Timescales Following Galaxy Mergers

    Science.gov (United States)

    Tremmel, M.; Governato, F.; Volonteri, M.; Quinn, T. R.; Pontzen, A.

    2018-01-01

    We present the first self-consistent prediction for the distribution of formation timescales for close Supermassive Black Hole (SMBH) pairs following galaxy mergers. Using ROMULUS25, the first large-scale cosmological simulation to accurately track the orbital evolution of SMBHs within their host galaxies down to sub-kpc scales, we predict an average formation rate density of close SMBH pairs of 0.013 cMpc-3 Gyr-1. We find that it is relatively rare for galaxy mergers to result in the formation of close SMBH pairs with sub-kpc separation and those that do form are often the result of Gyrs of orbital evolution following the galaxy merger. The likelihood and timescale to form a close SMBH pair depends strongly on the mass ratio of the merging galaxies, as well as the presence of dense stellar cores. Low stellar mass ratio mergers with galaxies that lack a dense stellar core are more likely to become tidally disrupted and deposit their SMBH at large radii without any stellar core to aid in their orbital decay, resulting in a population of long-lived `wandering' SMBHs. Conversely, SMBHs in galaxies that remain embedded within a stellar core form close pairs in much shorter timescales on average. This timescale is a crucial, though often ignored or very simplified, ingredient to models predicting SMBH mergers rates and the connection between SMBH and star formation activity.

  20. VERIFYING ASTEROSEISMICALLY DETERMINED PARAMETERS OF KEPLER STARS USING HIPPARCOS PARALLAXES: SELF-CONSISTENT STELLAR PROPERTIES AND DISTANCES

    Energy Technology Data Exchange (ETDEWEB)

    Silva Aguirre, V.; Chaplin, W. J.; Bedding, T. R.; Christensen-Dalsgaard, J.; Kjeldsen, H. [Stellar Astrophysics Centre, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Casagrande, L. [Research School of Astronomy and Astrophysics, Mount Stromlo Observatory, The Australian National University, ACT 2611 (Australia); Basu, S. [Department of Astronomy, Yale University, P.O. Box 208101, New Haven, CT 06520-8101 (United States); Campante, T. L.; Monteiro, M. J. P. F. G. [Centro de Astrofisica and Faculdade de Ciencias, Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); Huber, D. [NASA Ames Research Center, Moffett Field, CA 94035 (United States); Miglio, A.; Elsworth, Y.; Hekker, S. [School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Serenelli, A. M.; Garcia, R. A.; Mathur, S. [Kavli Institute for Theoretical Physics, Santa Barbara, CA 93106 (United States); Ballot, J. [CNRS, Institut de Recherche en Astrophysique et Planetologie, 14 avenue Edouard Belin, F-31400 Toulouse (France); Creevey, O. L. [Laboratoire Lagrange, UMR 7293, Universite de Nice Sophia-Antipolis, CNRS, Observatoire de la Cote dAzur, F-06304 Nice Cedex 4 (France); Gilliland, R. L. [Center for Exoplanets and Habitable Worlds, The Pennsylvania State University, University Park, PA (United States); Metcalfe, T. S. [Space Science Institute, Boulder, CO 80301 (United States); and others

    2012-09-20

    Accurately determining the properties of stars is of prime importance for characterizing stellar populations in our Galaxy. The field of asteroseismology has been thought to be particularly successful in such an endeavor for stars in different evolutionary stages. However, to fully exploit its potential, robust methods for estimating stellar parameters are required and independent verification of the results is mandatory. With this purpose, we present a new technique to obtain stellar properties by coupling asteroseismic analysis with the InfraRed Flux Method. By using two global seismic observables and multi-band photometry, the technique allows us to obtain masses, radii, effective temperatures, bolometric fluxes, and hence distances for field stars in a self-consistent manner. We apply our method to 22 solar-like oscillators in the Kepler short-cadence sample, that have accurate Hipparcos parallaxes. Our distance determinations agree to better than 5%, while measurements of spectroscopic effective temperatures and interferometric radii also validate our results. We briefly discuss the potential of our technique for stellar population analysis and models of Galactic Chemical Evolution.

  1. Self-consistent QM/MM methodologies for structural refinement of photosystem II and other macromolecules of biological interest

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Enrique R [Los Alamos National Laboratory; Sproviero, Eduardo M [YALE UNIV; Newcomer, Michael [YALE UNIV; Gascon, Jose A [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    The combination of quantum mechanics and molecular mechanics (QM/MM) is one of the most promising approaches to study the structure, function, and properties of proteins and nucleic acids. However, there some instances in which the limitations of either the MM (lack of a proper electronic description) or QM (limited to a few number of atoms) methods prevent a proper description of the system. To address this issue, we review here our approach to fine-tune the structure of biological systems using post-QM/MM refinements. These protocols are based on spectroscopy data, and/or partitioning of the system to extend the QM description to a larger region of a protein. We illustrate these methodologies through applications to several biomolecules, which were pre-optimized at the QM/MM level and then further refined using postQM/MM refinement methodologies: mod(QM/MM), which refines the atomic charges of the residues included in the MM region accounting for polarization effects; mod(QM/MM)-opt that partition the MM region in smaller parts and optimizes each part in an iterative. self-consistent way, and the Polarized-Extended X-Ray Absorption Fine Structure (P-EXAFS) fitting procedure, which fine-tune the atomic coordinates to reproduce experimental polarized EXAFS spectra. The first two techniques were applied to the guanine quadruplex. while the P-EXAFS refinement was applied to the oxygen evolving complex of photosystem II.

  2. ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

    Energy Technology Data Exchange (ETDEWEB)

    Heng, Kevin; Tsai, Shang-Min [University of Bern, Center for Space and Habitability, Sidlerstrasse 5, CH-3012, Bern (Switzerland); Lyons, James R., E-mail: kevin.heng@csh.unibe.ch [Arizona State University, School of Earth and Space Exploration, Bateman Physical Sciences, Tempe, AZ 85287-1404 (United States)

    2016-01-10

    We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.

  3. Spectropolarimetric forward modelling of the lines of the Lyman-series using a self-consistent, global, solar coronal model

    Science.gov (United States)

    Khan, A.; Belluzzi, L.; Landi Degl'Innocenti, E.; Fineschi, S.; Romoli, M.

    2011-05-01

    Context. The presence and importance of the coronal magnetic field is illustrated by a wide range of phenomena, such as the abnormally high temperatures of the coronal plasma, the existence of a slow and fast solar wind, the triggering of explosive events such as flares and CMEs. Aims: We investigate the possibility of using the Hanle effect to diagnose the coronal magnetic field by analysing its influence on the linear polarisation, i.e. the rotation of the plane of polarisation and depolarisation. Methods: We analyse the polarisation characteristics of the first three lines of the hydrogen Lyman-series using an axisymmetric, self-consistent, minimum-corona MHD model with relatively low values of the magnetic field (a few Gauss). Results: We find that the Hanle effect in the above-mentioned lines indeed seems to be a valuable tool for analysing the coronal magnetic field. However, great care must be taken when analysing the spectropolarimetry of the Lα line, given that a non-radial solar wind and active regions on the solar disk can mimic the effects of the magnetic field, and, in some cases, even mask them. Similar drawbacks are not found for the Lβ and Lγ lines because they are more sensitive to the magnetic field. We also briefly consider the instrumental requirements needed to perform polarimetric observations for diagnosing the coronal magnetic fields. Conclusions: The combined analysis of the three aforementioned lines could provide an important step towards better constrainting the value of solar coronal magnetic fields.

  4. Electronic structure of PrBa2Cu3O7 within LSDA+U: Different self-consistent solutions

    Directory of Open Access Journals (Sweden)

    M R Mohammadizadeh

    2009-08-01

    Full Text Available  Based on the density functional theory and using the full-potential linearized augmented-plane-waves method the electronic structure of PrBa2Cu3O7 (Pr123 system was calculated. The rotationally invariant local spin density approximation plus Hubbard parameter U was employed for Pr(4f orbitals. One self-consistent solution more stable than the previous solution, which has been proposed by Liechtenstein and Mazin (LM, was found. In contrast to the LM solution, it can explain the results of the 17O NMR spectroscopy study of nonsuperconducting Pr123 samples. This new solution favors the suggestion that the pure Pr123 samples should be intrinsically superconductor and metal similar to the other RBa2Cu3O7 (R=Y or a rare earth element samples. The imperfections cause the superconducting holes are transferred to the nonsuperconducting hole states around the high-symmetry (π/a, π/b, kz line in the Brillouin zone and so, superconductivity is suppressed in the conventional samples. It predicts that the superconducting 2pσ holes in the O2 sites of nonsuperconducting Pr123 samples should be depleted and the ones in the O3 sites should be almost unchanged .

  5. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

    Science.gov (United States)

    Gambacurta, D.; Grasso, M.; Vasseur, O.

    2018-02-01

    The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  6. Self-consistent field theoretic simulations of amphiphilic triblock copolymer solutions: Polymer concentration and chain length effects

    Directory of Open Access Journals (Sweden)

    X.-G. Han

    2014-06-01

    Full Text Available Using the self-consistent field lattice model, polymer concentration φP and chain length N (keeping the length ratio of hydrophobic to hydrophilic blocks constant the effects on temperature-dependent behavior of micelles are studied, in amphiphilic symmetric ABA triblock copolymer solutions. When chain length is increased, at fixed φP, micelles occur at higher temperature. The variations of average volume fraction of stickers φcos and the lattice site numbers Ncols at the micellar cores with temperature are dependent on N and φP, which demonstrates that the aggregation of micelles depends on N and φP. Moreover, when φP is increased, firstly a peak appears on the curve of specific heat CV for unimer-micelle transition, and then in addition a primary peak, the secondary peak, which results from the remicellization, is observed on the curve of CV. For a long chain, in intermediate and high concentration regimes, the shape of specific heat peak markedly changes, and the peak tends to be a more broad peak. Finally, the aggregation behavior of micelles is explained by the aggregation way of amphiphilic triblock copolymer. The obtained results are helpful in understanding the micellar aggregation process.

  7. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

    Directory of Open Access Journals (Sweden)

    Ying Jiang

    2017-02-01

    Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

  8. Synergetic effects between chaotic and self-consistent effects observed for wave particle interaction in a TWT upgrade

    Science.gov (United States)

    Doveil, Fabrice; Guyomarc'h, Didier; Caetano da Sousa, Meirielen; Elskens, Yves

    2016-10-01

    Beside industrial uses, Traveling Wave Tubes (TWT) are useful to mimic and study plasma-like wave-particle interaction. We upgraded a TWT, whose slow wave structure is a 4 m long helix (diameter 3.4 cm, pitch 1 mm) of Be-Cu wire in a vacuum glass tube. At one end, a cathode injects electrons, radially confined by a constant axial magnetic field. Movable probes, capacitively coupled to the helix, launch and monitor waves with an arbitrary waveform at a few tens of MHz. At the other end of the helix, a trochoidal analyzer allows to reconstruct the beam electron distribution function after its self-consistent interaction with the waves. The new device's observed dispersion relation agrees very well with a sheath model. The measured probe-helix coupling coefficients are used to reconstruct the spatial evolution of a launched wave as it interacts with the beam. For low beam intensity, chaotic effects are observed on the beam. For larger beam intensity, growth and saturation of a launched wave is observed.

  9. Development of a Self-Consistent Model of Plutonium Sorption: Quantification of Sorption Enthalpy and Ligand-Promoted Dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Powell, Brian [Clemson Univ., SC (United States); Kaplan, Daniel I [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Arai, Yuji [Univ. of Illinois, Urbana-Champaign, IL (United States); Becker, Udo [Univ. of Michigan, Ann Arbor, MI (United States); Ewing, Rod [Stanford Univ., CA (United States)

    2016-12-29

    This university lead SBR project is a collaboration lead by Dr. Brian Powell (Clemson University) with co-principal investigators Dan Kaplan (Savannah River National Laboratory), Yuji Arai (presently at the University of Illinois), Udo Becker (U of Michigan) and Rod Ewing (presently at Stanford University). Hypothesis: The underlying hypothesis of this work is that strong interactions of plutonium with mineral surfaces are due to formation of inner sphere complexes with a limited number of high-energy surface sites, which results in sorption hysteresis where Pu(IV) is the predominant sorbed oxidation state. The energetic favorability of the Pu(IV) surface complex is strongly influenced by positive sorption entropies, which are mechanistically driven by displacement of solvating water molecules from the actinide and mineral surface during sorption. Objectives: The overarching objective of this work is to examine Pu(IV) and Pu(V) sorption to pure metal (oxyhydr)oxide minerals and sediments using variable temperature batch sorption, X-ray absorption spectroscopy, electron microscopy, and quantum-mechanical and empirical-potential calculations. The data will be compiled into a self-consistent surface complexation model. The novelty of this effort lies largely in the manner the information from these measurements and calculations will be combined into a model that will be used to evaluate the thermodynamics of plutonium sorption reactions as well as predict sorption of plutonium to sediments from DOE sites using a component additivity approach.

  10. A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

    Science.gov (United States)

    Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

    2014-02-01

    In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

  11. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

    Science.gov (United States)

    Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa

    2015-11-01

    We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.

  12. Simultaneous Spectrophotometric Determination of Valsartan and ...

    African Journals Online (AJOL)

    Purpose: To develop a direct, simple and extraction-free spectrophotometric method for the simultaneous estimation of valsartan and ezetimibe in pharmaceuticals. Methods: A spectrophotometric method for the determination of valsartan and ezetimibe was developed using acidic dyes, namely, bromophenol blue (BPB) ...

  13. Catalytic kinetic spectrophotometric determination of trace copper ...

    African Journals Online (AJOL)

    A novel catalytic kinetic-spectrophotometric method is proposed for the determination of copper based on this principle. Copper(II) can be determined spectrophotometrically by measuring the decrease in the absorbance of CPApA at the wavelength of 554 nm using the fixed-time method. The optimum reaction conditions ...

  14. Comparative cytotoxic and spectrophotometric quantification of ...

    African Journals Online (AJOL)

    The comparative cytotoxic and spectrophotometric quantification of phytochemicals of the methanol extracts of the leaf and root bark of Securinega virosa was carried out. Phytochemical screening and spectrophotometric quantification of total flavonoids and phenolics of the extracts were carried out using standard reported ...

  15. sensitized spectrophotometric determination of trace amounts of ...

    African Journals Online (AJOL)

    Preferred Customer

    ABSTRACT. ABSTRACT. A simple and accurate spectrophotometric method for determination of trace amounts of Cu2+ ions in various real samples has been described. The spectrophotometric determination of trace amount of Cu2+ ion using diacetyl monooxime (DAMO) in the presence of cetyltrimethylammonium ...

  16. Hypergeometric resummation of self-consistent sunset diagrams for steady-state electron-boson quantum many-body systems out of equilibrium

    Science.gov (United States)

    Mera, Héctor; Pedersen, Thomas G.; Nikolić, Branislav K.

    2016-10-01

    A newly developed hypergeometric resummation technique [H. Mera et al., Phys. Rev. Lett. 115, 143001 (2015), 10.1103/PhysRevLett.115.143001] provides an easy-to-use recipe to obtain conserving approximations within the self-consistent nonequilibrium many-body perturbation theory. We demonstrate the usefulness of this technique by calculating the phonon-limited electronic current in a model of a single-molecule junction within the self-consistent Born approximation for the electron-phonon interacting system, where the perturbation expansion for the nonequilibrium Green's function in powers of the free bosonic propagator typically consists of a series of noncrossing sunset diagrams. Hypergeometric resummation preserves conservation laws and it is shown to provide substantial convergence acceleration relative to more standard approaches to self-consistency. This result strongly suggests that the convergence of the self-consistent sunset series is limited by a branch-cut singularity, which is accurately described by Gauss hypergeometric functions. Our results showcase an alternative approach to conservation laws and self-consistency where expectation values obtained from conserving divergent perturbation expansions are summed to their self-consistent value by analytic continuation functions able to mimic the convergence-limiting singularity structure.

  17. The effect of plumes and a free surface on mantle dynamics with continents and self-consistent plate tectonics

    Science.gov (United States)

    Jain, Charitra; Rozel, Antoine; Tackley, Paul

    2014-05-01

    -slip boundary condition, the uppermost part of the model is not allowed to move vertically. In contrast, a free surface boundary condition allows for the development of topography and leads to realistic single-sided (asymmetric) subduction (Crameri et al., GJI 2012; Crameri et al., GRL 2012). A free-slip surface may also create incorrect stresses in the model continents, forcing them to spread horizontally along the boundary to minimize the gravitational potential. This is something we aim to test here. Here, we test (i) the impact of increased basal heating on mantle dynamics with continents and self-consistent plate tectonics, including whether plumes prefer to develop under continents; (ii) the influence of a free surface on continents in the context of self-consistent plate tectonics. The existing model from Rolf et al. (EPSL 2012) is developed further but with weaker continents. A 'sticky-air' approach is used, in which a low density and a small viscosity fluid layer is added to the top of the model. We study these using StagYY code (Tackley, PEPI 2008), which uses a finite-volume discretization, a multigrid solver to obtain a velocity-pressure solution at each timestep on a staggered grid and tracers to track composition.

  18. Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

    Science.gov (United States)

    Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca

    2016-12-21

    The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.

  19. Towards self-consistent plasma modelisation in presence of neoclassical tearing mode and sawteeth: effects on transport coefficients

    Science.gov (United States)

    Basiuk, V.; Huynh, P.; Merle, A.; Nowak, S.; Sauter, O.; Contributors, JET; the EUROfusion-IM Team

    2017-12-01

    The neoclassical tearing modes (NTM) increase the effective heat and particle radial transport inside the plasma, leading to a flattening of the electron and ion temperature and density profiles at a given location depending on the safety factor q rational surface (Hegna and Callen 1997 Phys. Plasmas 4 2940). In burning plasma such as in ITER, this NTM-induced increased transport could reduce significantly the fusion performance and even lead to a disruption. Validating models describing the NTM-induced transport in present experiment is thus important to help quantifying this effect on future devices. In this work, we apply an NTM model to an integrated simulation of current, heat and particle transport on JET discharges using the European transport simulator. In this model, the heat and particle radial transport coefficients are modified by a Gaussian function locally centered at the NTM position and characterized by a full width proportional to the island size through a constant parameter adapted to obtain the best simulations of experimental profiles. In the simulation, the NTM model is turned on at the same time as the mode is triggered in the experiment. The island evolution is itself determined by the modified Rutherford equation, using self-consistent plasma parameters determined by the transport evolution. The achieved simulation reproduces the experimental measurements within the error bars, before and during the NTM. A small discrepancy is observed on the radial location of the island due to a shift of the position of the computed q = 3/2 surface compared to the experimental one. To explain such small shift (up to about 12% with respect to the position observed from the experimental electron temperature profiles), sensitivity studies of the NTM location as a function of the initialization parameters are presented. First results validate both the transport model and the transport modification calculated by the NTM model.

  20. A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, B. C.; Melosh, H. J. [Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, IN 47907 (United States); Lisse, C. M. [JHU-APL, 11100 Johns Hopkins Road, Laurel, MD 20723 (United States); Chen, C. H. [STScI, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Wyatt, M. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Thebault, P. [LESIA, Observatoire de Paris, F-92195 Meudon Principal Cedex (France); Henning, W. G. [NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Gaidos, E. [Department of Geology and Geophysics, University of Hawaii at Manoa, Honolulu, HI 96822 (United States); Elkins-Tanton, L. T. [Department of Terrestrial Magnetism, Carnegie Institution for Science, Washington, DC 20015 (United States); Bridges, J. C. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Morlok, A., E-mail: johns477@purdue.edu [Department of Physical Sciences, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

    2012-12-10

    Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10{sup 19} kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at {approx}6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that {approx}10{sup 47} molecules of SiO vapor are needed to explain an emission feature at {approx}8 {mu}m in the Spitzer IRS spectrum of HD 172555. We find that unless there are {approx}10{sup 48} atoms or 0.05 M{sub Circled-Plus} of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the {approx}8 {mu}m feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

  1. Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

    Science.gov (United States)

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2017-11-15

    A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Global, Self-Consistent Carbon Flux and Pool Estimates Utilizing The Simple Biosphere Model (SiB4)

    Science.gov (United States)

    Haynes, K.; Baker, I. T.; Denning, A.; Stockli, R.; Schaefer, K. M.; Lokupitiya, E. Y.

    2013-12-01

    Terrestrial carbon fluxes and pools cannot be measured directly on regional and global scales, thus land surface models are a vital tool in improving estimates of carbon sources, sinks, above and below ground biomass, and soil stocks. The Simple Biosphere Model (SiB4) is a self-consistent model that uses minimal input data to simulate carbon fluxes and pools in a fully prognostic system. Land surface models like SiB4 can be evaluated against a variety of data: carbon pools from field campaigns; carbon fluxes from chambers and flux towers; leaf out and senescence timing, as well as length of growing season from in situ observations; crop yields; and remotely sensed leaf area index (LAI), productivity, fluorescence, and biomass. To improve the simulation of the carbon cycle, this study evaluates SiB4 against these metrics. Preliminary results show that SiB4 has skill at predicting carbon pools and fluxes over forests and crops (maize, soybean, and wheat). Biomass, crop yield, LAI, fluorescence, and productivity are reasonable compared to data. Calculating the leaf pool explicitly improves the LAI over satellite-derived estimates, particularly in boreal, temperate, and agricultural ecosystems; and the improved LAI combined with the use of carbon pools to calculate autotrophic and heterotrophic respiration results in an improvement in carbon fluxes. Vegetation-specific comparisons highlight deficiencies in both grasslands and shrubs, which are addressed and will be further developed in the future. The resulting carbon pools and fluxes provide a realistic estimate of the current global terrestrial carbon cycle and are also realistic a priori fluxes for use by the NASA Carbon Monitoring System (CMS) Flux Project to help attribute CO2 climate forcing to spatially resolved emissions.

  3. Stochastic Self-Consistent Second-Order Green's Function Method for Correlation Energies of Large Electronic Systems.

    Science.gov (United States)

    Neuhauser, Daniel; Baer, Roi; Zgid, Dominika

    2017-11-14

    The second-order Matsubara Green's function method (GF2) is a robust temperature-dependent quantum chemistry approach, extending beyond the random-phase approximation. However, until now the scope of GF2 applications was quite limited as they require computer resources that rise steeply with system size. In each step of the self-consistent GF2 calculation there are two parts: estimating of the self-energy from the previous step's Green's function and updating the Green's function from the self-energy. The first part formally scales as the fifth power of the system size, while the second has a much gentler cubic scaling. Here, we develop a stochastic approach to GF2 (sGF2), which reduces the fifth power scaling of the first step to merely quadratic, leaving the overall sGF2 scaling as cubic. We apply the method to linear hydrogen chains with up to 1000 electrons, showing that the approach is numerically stable, efficient, and accurate. The stochastic errors are very small, on the order of 0.1% or less of the correlation energy for large systems, with only a moderate computational effort. The first iteration of GF2 is an MP2 calculation that is done in linear scaling; hence we obtain an extremely fast stochastic MP2 (sMP2) method as a byproduct. While here we consider finite systems with large band gaps where at low temperatures effects are negligible, the sGF2 formalism is temperature dependent and general and can be applied to finite or periodic systems with small gaps at finite temperatures.

  4. Shape, zonal winds and gravitational field of Jupiter: a fully self-consistent, multi-layered model

    Science.gov (United States)

    Schubert, Gerald; Kong, Dali; Zhang, Keke

    2016-10-01

    We construct a three-dimensional, finite-element, fully self-consistent, multi-layered,non-spheroidal model of Jupiter consisting of an inner core, a metallic electrically conducting dynamo region and an outer molecular electrically insulating envelope. We assume that the Jovian zonal winds are on cylinders parallel to the rotation axis but, due to the effect of magnetic braking, are confined within the outer molecular envelope. Two related calculations are carried out. The first provides an accurate description of the shape and internal density profile of Jupiter; the effect of rotational distortion is not treated as a small perturbation on a spherically symmetric state. This calculation determines the density, size and shape of the inner core, the irregular shape of the 1-bar pressure level, and the internal structure of Jupiter; the full effect of rotational distortion, without the influence of the zonal winds, is accounted for. Our multi-layered model is able to produce the known mass, the known equatorial and polar radii, and the known zonal gravitational coefficient J2 of Jupiter within their error bars; it also yields the coefficients J4 and J6 within about 5% accuracy, and the core equatorial radius 0.09RJ containing 3.73 Earth masses.The second calculation determines the variation of the gravitational field caused solely by the effect of the zonal winds on the rotationally distorted non-spheroidal Jupiter. Four different cases, ranging from a deep wind profile to a very shallow profile, are considered and implications for accurate interpretation of the zonal gravitational coefficients expected from the Juno mission are discussed.

  5. Local dark matter and dark energy as estimated on a scale of ~1 Mpc in a self-consistent way

    Science.gov (United States)

    Chernin, A. D.; Teerikorpi, P.; Valtonen, M. J.; Dolgachev, V. P.; Domozhilova, L. M.; Byrd, G. G.

    2009-12-01

    Context: Dark energy was first detected from large distances on gigaparsec scales. If it is vacuum energy (or Einstein's Λ), it should also exist in very local space. Here we discuss its measurement on megaparsec scales of the Local Group. Aims: We combine the modified Kahn-Woltjer method for the Milky Way-M 31 binary and the HST observations of the expansion flow around the Local Group in order to study in a self-consistent way and simultaneously the local density of dark energy and the dark matter mass contained within the Local Group. Methods: A theoretical model is used that accounts for the dynamical effects of dark energy on a scale of ~1 Mpc. Results: The local dark energy density is put into the range 0.8-3.7ρv (ρv is the globally measured density), and the Local Group mass lies within 3.1-5.8×1012 M⊙. The lower limit of the local dark energy density, about 4/5× the global value, is determined by the natural binding condition for the group binary and the maximal zero-gravity radius. The near coincidence of two values measured with independent methods on scales differing by ~1000 times is remarkable. The mass ~4×1012 M⊙ and the local dark energy density ~ρv are also consistent with the expansion flow close to the Local Group, within the standard cosmological model. Conclusions: One should take into account the dark energy in dynamical mass estimation methods for galaxy groups, including the virial theorem. Our analysis gives new strong evidence in favor of Einstein's idea of the universal antigravity described by the cosmological constant.

  6. Shingle 2.0: generalising self-consistent and automated domain discretisation for multi-scale geophysical models

    Science.gov (United States)

    Candy, Adam S.; Pietrzak, Julie D.

    2018-01-01

    The approaches taken to describe and develop spatial discretisations of the domains required for geophysical simulation models are commonly ad hoc, model- or application-specific, and under-documented. This is particularly acute for simulation models that are flexible in their use of multi-scale, anisotropic, fully unstructured meshes where a relatively large number of heterogeneous parameters are required to constrain their full description. As a consequence, it can be difficult to reproduce simulations, to ensure a provenance in model data handling and initialisation, and a challenge to conduct model intercomparisons rigorously. This paper takes a novel approach to spatial discretisation, considering it much like a numerical simulation model problem of its own. It introduces a generalised, extensible, self-documenting approach to carefully describe, and necessarily fully, the constraints over the heterogeneous parameter space that determine how a domain is spatially discretised. This additionally provides a method to accurately record these constraints, using high-level natural language based abstractions that enable full accounts of provenance, sharing, and distribution. Together with this description, a generalised consistent approach to unstructured mesh generation for geophysical models is developed that is automated, robust and repeatable, quick-to-draft, rigorously verified, and consistent with the source data throughout. This interprets the description above to execute a self-consistent spatial discretisation process, which is automatically validated to expected discrete characteristics and metrics. Library code, verification tests, and examples available in the repository at https://github.com/shingleproject/Shingle. Further details of the project presented at http://shingleproject.org.

  7. A self-consistent analytical magnetar model: the luminosity of γ-ray burst supernovae is powered by radioactivity

    Science.gov (United States)

    Cano, Zach; Johansson Andreas, K. G.; Maeda, Keiichi

    2016-04-01

    We present an analytical model that considers energy arising from a magnetar central engine. The results of fitting this model to the optical and X-ray light curves of five long-duration γ-ray bursts (LGRBs) and two ultralong GRBs (ULGRBs), including their associated supernovae (SNe), show that emission from a magnetar central engine cannot be solely responsible for powering an LGRB-SN. While the early afterglow (AG)-dominated phase can be well described with our model, the predicted SN luminosity is underluminous by a factor of 3-17. We use this as compelling evidence that additional sources of heating must be present to power an LGRB-SN, which we argue must be radioactive heating. Our self-consistent modelling approach was able to successfully describe all phases of ULGRB 111209A/SN 2011kl, from the early AG to the later SN, where we determined for the magnetar central engine a magnetic field strength of 1.1-1.3 × 1015 G, an initial spin period of 11.5-13.0 ms, a spin-down time of 4.8-6.5 d, and an initial energy of 1.2-1.6 × 1050 erg. These values are entirely consistent with those determined by other authors. The luminosity of a magnetar-powered SN is directly related to how long the central engine is active, where central engines with longer durations give rise to brighter SNe. The spin-down time-scales of superluminous supernovae (SLSNe) are of order months to years, which provides a natural explanation as to why SN 2011kl was less luminous than SLSNe that are also powered by emission from magnetar central engines.

  8. Self-Consistent-Field Method and τ-Functional Method on Group Manifold in Soliton Theory: a Review and New Results

    Directory of Open Access Journals (Sweden)

    Seiya Nishiyama

    2009-01-01

    Full Text Available The maximally-decoupled method has been considered as a theory to apply an basic idea of an integrability condition to certain multiple parametrized symmetries. The method is regarded as a mathematical tool to describe a symmetry of a collective submanifold in which a canonicity condition makes the collective variables to be an orthogonal coordinate-system. For this aim we adopt a concept of curvature unfamiliar in the conventional time-dependent (TD self-consistent field (SCF theory. Our basic idea lies in the introduction of a sort of Lagrange manner familiar to fluid dynamics to describe a collective coordinate-system. This manner enables us to take a one-form which is linearly composed of a TD SCF Hamiltonian and infinitesimal generators induced by collective variable differentials of a canonical transformation on a group. The integrability condition of the system read the curvature C = 0. Our method is constructed manifesting itself the structure of the group under consideration. To go beyond the maximaly-decoupled method, we have aimed to construct an SCF theory, i.e., υ (external parameter-dependent Hartree-Fock (HF theory. Toward such an ultimate goal, the υ-HF theory has been reconstructed on an affine Kac-Moody algebra along the soliton theory, using infinite-dimensional fermion. An infinite-dimensional fermion operator is introduced through a Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent potential with a Υ-periodicity. A bilinear equation for the υ-HF theory has been transcribed onto the corresponding τ-function using the regular representation for the group and the Schur-polynomials. The υ-HF SCF theory on an infinite-dimensional Fock space F∞ leads to a dynamics on an infinite-dimensional Grassmannian Gr∞ and may describe more precisely such a dynamics on the group manifold. A finite-dimensional Grassmannian is identified with a Gr

  9. Spectrophotometric retinal oximetry in pigs

    DEFF Research Database (Denmark)

    Traustason, Sindri; Kiilgaard, Jens Folke; Karlsson, Robert

    2013-01-01

    PURPOSE: To assess the validity of spectrophotometric retinal oximetry, by comparison to blood gas analysis and intra-vitreal measurements of partial pressure of oxygen (pO2). METHODS: Female domestic pigs were used for all experiments (n=8). Oxygen fraction in inspired air was changed using...... a mixture of room air, pure oxygen and pure nitrogen, ranging from 5% to 100% oxygen. Femoral arterial blood gas analysis and retinal oximetry was performed at each level of inspiratory oxygen fraction. Retinal oximetry was performed using a commercial instrument, the Oxymap Retinal Oximeter T1 (Oxymap ehf......, Reykjavik, Iceland). The device simultaneously acquires images at two wavelengths (570 nm and 600 nm) and specialized software automatically detects retinal blood vessels. In three pigs, invasive pO2-measurements were performed after the initial non-invasive measurements. RESULTS: Comparison of femoral...

  10. Structure distribution and turbulence in self-consistently supernova-driven ISM of multiphase magnetized galactic discs

    Science.gov (United States)

    Iffrig, Olivier; Hennebelle, Patrick

    2017-08-01

    and velocity fields and we conclude that they tend to be well aligned particularly at high magnetization and lower feedback. Finally, the dense structures present scaling relations that are reminiscent of the observational ones. The virial parameter is typically larger than 10 and shows a large spread of masses below 1000 M⊙. For masses larger than 104M⊙, its value tends to a few. Conclusions: Using a relatively simple scheme for the supernova feedback, which is self-consistently proportional to the SFR and spatially correlated to the star formation process, we reproduce a stratified galactic disc that presents reasonable scale height, SFR as well as a cloud distribution with characteristics close to the observed ones.

  11. On the comparisons between dissipative particle dynamics simulations and self-consistent field calculations of diblock copolymer microphase separation

    Science.gov (United States)

    Sandhu, Paramvir; Zong, Jing; Yang, Delian; Wang, Qiang

    2013-05-01

    To highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods, we revisited the comparisons made by Groot and Madden [J. Chem. Phys. 108, 8713 (1998), 10.1063/1.476300] and Chen et al. [J. Chem. Phys. 122, 104907 (2005), 10.1063/1.1860351] between their dissipative particle dynamics (DPD) simulations of the DPD model and the self-consistent field (SCF) calculations of the "standard" model done by Matsen and Bates [Macromolecules 29, 1091 (1996), 10.1021/ma951138i] for diblock copolymer (DBC) A-B melts. The small values of the invariant degree of polymerization used in the DPD simulations do not justify the use of the fluctuation theory of Fredrickson and Helfand [J. Chem. Phys. 87, 697 (1987), 10.1063/1.453566] by Groot and Madden, and their fitting between the DPD interaction parameters and the Flory-Huggins χ parameter in the "standard" model also has no rigorous basis. Even with their use of the fluctuation theory and the parameter-fitting, we do not find the "quantitative match" for the order-disorder transition of symmetric DBC claimed by Groot and Madden. For lamellar and cylindrical structures, we find that the system fluctuations/correlations decrease the bulk period and greatly suppress the large depletion of the total segmental density at the A-B interfaces as well as its oscillations in A- and B-domains predicted by our SCF calculations of the DPD model. At all values of the A-block volume fractions in the copolymer f (which are integer multiples of 0.1), our SCF calculations give the same sequence of phase transitions with varying χN as the "standard" model, where N denotes the number of segments on each DBC chain. All phase boundaries, however, are shifted to higher χN due to the finite interaction range in the DPD model, except at f = 0.1 (and 0.9), where χN at the transition between the disordered phase and the spheres arranged on a body-centered cubic lattice is lower due to N = 10 in the DPD

  12. A Globally Self-Consistent Model of Plate Motions Relative to the Hotspots for the Past 48 Million Years

    Science.gov (United States)

    Koivisto, E.; Gordon, R. G.

    2012-04-01

    Hotspots are volcanic anomalies, either in an intraplate setting or in the form of excessive volcanism along the plate boundaries, not explained by classic plate tectonics. In the early 70's, along with a deep mantle origin, hotspots were proposed to move so slowly relative to one another such that they could be used as a reference frame fixed in the deep mantle for describing plate motions in an "absolute" sense. Ever since the idea was first introduced, however, the rates of relative hotspot motion, and thus the limits of the hotspot frame of reference, have remained a source of heated debate with suggestions ranging from apparent fixity to rapid motion between the hotspots. The question of inter-hotspot motion is closely related to the estimation of true polar wander—rotation of the whole solid earth relative to the spin axis. A fundamental problem of global tectonics and paleomagnetism is determining which part of apparent polar wander—the apparent movement of age-progressive paleomagnetic poles relative to the continent in question—is due to plate motion, and which part is due to true polar wander. One approach for separating these is available if the hotspots are indeed tracking the motion of the mantle beneath the asthenosphere and are moving slowly relative to one another. In this case, a model of plate motion relative to the hotspots can be used to predict the positions of past paleomagnetic poles relative to the spin axis and thus estimate the amount of true polar wander. Cumulative improvements in the age progression along the hotspot tracks, the geomagnetic reversal time scale, and relative plate reconstructions lead to significant changes in earlier results. In this study, we build on a new method for objectively estimating plate-hotspot rotations and their uncertainties, and on our recent results that have demonstrated no significant motion between the Pacific and Indo-Atlantic hotspots since 48 Ma, and present a globally self-consistent model

  13. Application of the Elasto-Viscoplastic Self Consistent (EVPSC) Code to Modeling Texture and Lattice Strain Evolution in Periclase

    Science.gov (United States)

    Lin, F.; Merkel, S.; Hilairet, N.; Marquardt, H.; Immoor, J.; Tomé, C.; Miyagi, L. M.

    2016-12-01

    Seismic anisotropy is observed in many regions of the lower mantle. It is believed that observed anisotropy is a result of plastic deformation of minerals by dislocation glide and climb, which leads grain rotation and texture (crystal preferred orientation) development. Ferropericlase is the second most abundant phase in the Earth's lower mantle. Thus understanding the deformation mechanism of ferropericlase and periclase is important to interpret anisotropy in the Earth's lower mantle. In this study, deformation of periclase was performed in the Deformation-DIA (D-DIA) at the European Synchrotron Radiation Facility (ESRF) beamline ID06. Periclase was deformed at 6 GPa and ambient temperature to a total strain of 0.36 at strain rates of 9.52e-6 s-1, 2.26e-5 s-1, and 4.30e-5 s-1. Lattice strain and texture were recorded using in-situ synchrotron x-ray diffraction. Lattice strains are extracted using Multi-fit/Polydefix and texture information was obtained by Rietveld texture analysis using the software package Materials Analysis Using Diffraction (MAUD). During deformation, lattice strains on 200 show a surprising behavior, with an increase in strain early in deformation followed by a fast drop upon further compression. Lattice strains on {200} are significantly smaller than lattice strains on {111} and {220}. Lattice strains on {220} are slightly larger than those on {111}. Texture development is characterized by {001} planes at high angles to compression. Here we use the Elasto-ViscoPlastic Self-Consistent (EVPSC) method to simulate lattice strain and texture evolution as a function of slip system activity. Plastic strain is computed using a rate-sensitive power law with a stress exponent of n = 10. Strain hardening is modeled using a Voce hardening law. Parameters such as critical resolved shear stresses (CRSS) for the various slip systems, strain hardening, grain shape and linearization assumption are modified in order to optimize the simulation. In the best fit

  14. Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard

    2011-01-01

    -cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP......Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled......) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational...

  15. Two Kinds of Darboux-Bäcklund Transformations for the q-Deformed KdV Hierarchy with Self-Consistent Sources

    Directory of Open Access Journals (Sweden)

    Hongxia Wu

    2016-01-01

    Full Text Available Two kinds of Darboux-Bäcklund transformations (DBTs are constructed for the q-deformed Nth KdV hierarchy with self-consistent sources (q-NKdVHSCS by using the q-deformed pseudodifferential operators. Note that one of the DBTs provides a nonauto Bäcklund transformation for two q-deformed Nth KdV equations with self-consistent sources (q-NKdVESCS with different degree. In addition, the soliton solution to the first nontrivial equation of q-KdVHSCS is also obtained.

  16. Fitting Analysis using Differential evolution Optimization (FADO):. Spectral population synthesis through genetic optimization under self-consistency boundary conditions

    Science.gov (United States)

    Gomes, J. M.; Papaderos, P.

    2017-07-01

    The goal of population spectral synthesis (pss; also referred to as inverse, semi-empirical evolutionary- or fossil record approach) is to decipher from the spectrum of a galaxy the mass, age and metallicity of its constituent stellar populations. This technique, which is the reverse of but complementary to evolutionary synthesis, has been established as fundamental tool in extragalactic research. It has been extensively applied to large spectroscopic data sets, notably the SDSS, leading to important insights into the galaxy assembly history. However, despite significant improvements over the past decade, all current pss codes suffer from two major deficiencies that inhibit us from gaining sharp insights into the star-formation history (SFH) of galaxies and potentially introduce substantial biases in studies of their physical properties (e.g., stellar mass, mass-weighted stellar age and specific star formation rate). These are I) the neglect of nebular emission in spectral fits, consequently; II) the lack of a mechanism that ensures consistency between the best-fitting SFH and the observed nebular emission characteristics of a star-forming (SF) galaxy (e.g., hydrogen Balmer-line luminosities and equivalent widths-EWs, shape of the continuum in the region around the Balmer and Paschen jump). In this article, we present fado (Fitting Analysis using Differential evolution Optimization) - a conceptually novel, publicly available pss tool with the distinctive capability of permitting identification of the SFH that reproduces the observed nebular characteristics of a SF galaxy. This so-far unique self-consistency concept allows us to significantly alleviate degeneracies in current spectral synthesis, thereby opening a new avenue to the exploration of the assembly history of galaxies. The innovative character of fado is further augmented by its mathematical foundation: fado is the first pss code employing genetic differential evolution optimization. This, in conjunction

  17. One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory

    Science.gov (United States)

    Huhn, William P.; Blum, Volker

    2017-08-01

    We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density functional theory by providing a band-structure benchmark set for the valence and low-lying conduction energy bands of 103 inorganic compounds, covering chemical elements up to polonium. Reference energy band structures for the PBE density functional are obtained using the full-potential (linearized) augmented plane wave code wien2k, employing its self-consistent treatment of SOC including Dirac-type p1 /2 orbitals in the basis set. We use this benchmark set to benchmark a computationally simpler, non-self-consistent all-electron treatment of SOC based on scalar-relativistic orbitals and numeric atom-centered orbital basis functions. For elements up to Z ≈50 , both treatments agree virtually exactly. For the heaviest elements considered (Tl, Pb, Bi, Po), the band-structure changes due to SOC are captured with a relative deviation of 11% or less. For different density functionals (PBE versus the hybrid HSE06), we show that the effect of spin-orbit coupling is usually similar but can be dissimilar if the qualitative features of the predicted underlying scalar-relativistic band structures do not agree. All band structures considered in this work are available online via the NOMAD repository to aid in future benchmark studies and methods development.

  18. Characterisation of poly(lactic acid): poly(ethyleneoxide) (PLA:PEG) nanoparticles using the self-consistent theory modelling approach

    NARCIS (Netherlands)

    Heald, C.R.; Stolnik, S.; Matteis, De C.; Garnett, M.C.; Illum, L.; Davis, S.S.; Leermakers, F.A.M.

    2003-01-01

    Self-consistent field (SCF) modelling studies can be used to predict the properties of poly(lactic acid):poly(ethyleneoxide) (PLA:PEG) nanoparticles using the theory developed by Scheutjens and Fleer. Good agreement in the results between experimental and modelled data has been observed previously

  19. Self-consistent field modeling of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to molecular dynamics simulations

    NARCIS (Netherlands)

    Leermakers, F.A.M.; Rabinovich, A.L.; Balabaev, N.K.

    2003-01-01

    A molecular-level self-consistent-field (SCF) theory is applied to model the lipid bilayer structures composed of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (18:0/18:1omega9cis PC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine (18:0/22:6omega3cis PC). As compared to

  20. Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Cardona,, M.

    2010-01-01

    The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...

  1. Social supports and mental health: a cross-sectional study on the correlation of self-consistency and congruence in China.

    Science.gov (United States)

    Gu, YanMei; Hu, Jie; Hu, YaPing; Wang, JianRong

    2016-06-28

    Psychosocial job characteristics require nursing staff with high self-consistency and good mental health. However, the attention and effort of such study remained very limited in China. A self-administered questionnaire was distributed to the bedside nurses in an affiliated hospital of Hebei Medical University, China. Of 218 registered bedside nurses eligible to participate in the survey anonymously, the data producing sample of 172 subjects resulted in a 79 % of effective response rate.. The Social Support Rating Scale was used to measure social support, and the Self-Consistency and Congruence Scale were used to measure mental health. Compared with the normal referenced group of college students, higher self-flexibility scores, lower self-conflict and self-stethoscope scores from the sample group were obtained with statistical significance in self-conflict scores. The close correlations were observed between participants' social support and Self-Consistency and Congruence Scale score. The difference of Social Support Rating Scale score was significant in demographic features including years of work, marital status, only child family, and levels of cooperation with other health worker. Bedside nurses in this study show a better inner harmony, and their Self-Consistency and Congruence closely correlates with the levels of social support. Thus, it is substantial to improve inner perception of support and external factors, such as the workplace support, and offer beneficial social environment to improve the bedside nurse's sub-health symptoms and decrease the high turnover rate.

  2. Diffractive stacks of metamaterial lattices with a complex unit cell : Self-consistent long-range bianisotropic interactions in experiment and theory

    NARCIS (Netherlands)

    Kwadrin, A.; Koenderink, A.F.

    2014-01-01

    Metasurfaces and metamaterials promise arbitrary rerouting of light using two-dimensional (2D) planar arrangements of electric and magnetic scatterers, respectively, 3D stacks built out of such 2D planes. An important problem is how to self-consistently model the response of these systems in a

  3. Estimation of citicoline sodium in tablets by difference spectrophotometric method

    Directory of Open Access Journals (Sweden)

    Sagar Suman Panda

    2013-01-01

    Full Text Available Aim: The present work deals with development and validation of a novel, precise, and accurate spectrophotometric method for the estimation of citicoline sodium (CTS in tablets. This spectrophotometric method is based on the principle that CTS shows two different forms that differs in the absorption spectra in basic and acidic medium. Materials and Methods: The present work was being carried out on Shimadzu 1800 Double Beam UV-visible spectrophotometer. Difference spectra were generated using 10 mm quartz cells over the range of 200-400 nm. Solvents used were 0.1 M NaOH and 0.1 M HCl. Results: The maxima and minima in the difference spectra of CTS were found to be 239 nm and 283 nm, respectively. Amplitude was calculated from the maxima and minima of spectrum. The drug follows linearity in the range of 1-50 μ/ml (R 2 = 0.999. The average % recovery from the tablet formulation was found to be 98.47%. The method was validated as per International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use: ICH Q2(R1 Validation of Analytical Procedures: Text and Methodology guidelines. Conclusion: This method is simple and inexpensive. Hence it can be applied for determination of the drug in pharmaceutical dosage forms.

  4. Self-consistent one dimension in space and three dimension in velocity kinetic trajectory simulation model of magnetized plasma-wall transition

    Energy Technology Data Exchange (ETDEWEB)

    Chalise, Roshan, E-mail: plasma.roshan@gmail.com; Khanal, Raju [Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu (Nepal)

    2015-11-15

    We have developed a self-consistent 1d3v (one dimension in space and three dimension in velocity) Kinetic Trajectory Simulation (KTS) model, which can be used for modeling various situations of interest and yields results of high accuracy. Exact ion trajectories are followed, to calculate along them the ion distribution function, assuming an arbitrary injection ion distribution. The electrons, on the other hand, are assumed to have a cut-off Maxwellian velocity distribution at injection and their density distribution is obtained analytically. Starting from an initial guess, the potential profile is iterated towards the final time-independent self-consistent state. We have used it to study plasma sheath region formed in presence of an oblique magnetic field. Our results agree well with previous works from other models, and hence, we expect our 1d3v KTS model to provide a basis for the studying of all types of magnetized plasmas, yielding more accurate results.

  5. Plasma and BIAS Modeling: Self-Consistent Electrostatic Particle-in-Cell with Low-Density Argon Plasma for TiC

    Directory of Open Access Journals (Sweden)

    Jürgen Geiser

    2011-01-01

    processes. In this paper we present a new model taken into account a self-consistent electrostatic-particle in cell model with low density Argon plasma. The collision model are based of Monte Carlo simulations is discussed for DC sputtering in lower pressure regimes. In order to simulate transport phenomena within sputtering processes realistically, a spatial and temporal knowledge of the plasma density and electrostatic field configuration is needed. Due to relatively low plasma densities, continuum fluid equations are not applicable. We propose instead a Particle-in-cell (PIC method, which allows the study of plasma behavior by computing the trajectories of finite-size particles under the action of an external and self-consistent electric field defined in a grid of points.

  6. A symmetry-conserving description of odd nuclei with the Gogny force. Particle number and angular-momentum projection with self-consistent blocking

    Energy Technology Data Exchange (ETDEWEB)

    Borrajo, M.; Egido, J.L. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)

    2016-09-15

    We present an approach for the calculation of odd nuclei with exact self-consistent blocking and particle number and angular-momentum projection with the finite-range density-dependent Gogny force. As an application we calculate the nucleus {sup 31}Mg at the border of the N = 20 inversion island. We evaluate the ground-state properties, the excited states and the transition probabilities. In general we obtain a good description of the measured observables. (orig.)

  7. Simultaneous use and self-consistent analyses of μ-PIXE and μ-EBS for the characterization of corrosion layers grown on ancient coins

    Science.gov (United States)

    Cruz, J.; Corregidor, V.; Alves, L. C.

    2017-09-01

    The study of corrosion products in two XVI century coins through the simultaneous and self-consistent μ-PIXE and μ-EBS spectra analyses is presented in this work. The fitted spectra give consistent results, showing the feasibility of this approach to determine in a fast and non-destructive way the elemental composition and concentration depth profiles of the corrosion layers.


  8. One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations

    Science.gov (United States)

    Kutepov, A. L.; Kotliar, G.

    2017-07-01

    A few approximate schemes to solve the Hedin equations self-consistently introduced in Phys. Rev. B 94, 155101 (2016), 10.1103/PhysRevB.94.155101 are explored and tested for the three-dimensional (3D) electron gas at metallic densities. We calculate one-electron spectra, dielectric properties, compressibility, and correlation energy. Considerable reduction in the calculated bandwidth (as compared to the self-consistent G W result) has been found when vertex correction was used for both polarizability and self-energy. Generally, it is advantageous to obtain the diagrammatic representation of polarizability from the definition of this quantity as a functional derivative of the electronic density with respect to the total field (external plus induced). For self-energy, the first-order vertex correction seems to be sufficient for the range of densities considered. Whenever it is possible, we compare the accuracy of our vertex-corrected schemes with the accuracy of the self-consistent quasiparticle G W approximation (QSGW), which is less expensive computationally. We show that the QSGW approach performs poorly and we relate this poor performance with an inaccurate description of the screening in the QSGW method (with an error comprising a factor 2-3 in the physically important range of momenta).

  9. The breaks and the hidden components in the power-law spectra of synchrotron radiation of the self-consistent current structures

    Energy Technology Data Exchange (ETDEWEB)

    Kocharovsky, V. V., E-mail: vkochar@physics.tamu.edu [Institute of Applied Physics, Russian Academy of Science, 46 Ulyanov Street, Nizhny Novgorod 603950 (Russian Federation); Department of Physics and Astronomy, Texas A& M University, College Station, Texas 77843-4242 (United States); Kocharovsky, VI. V.; Tarasov, S. V. [Institute of Applied Physics, Russian Academy of Science, 46 Ulyanov Street, Nizhny Novgorod 603950 (Russian Federation); Lobachevsky State University of Nizhny Novgorod, 23 Gagarin Avenue, Nizhny Novgorod 603950 (Russian Federation); Martyanov, V. Ju. [ZAO “Intel” A/O, 30 Turgeneva Street, Nizhny Novgorod 603024 (Russian Federation)

    2015-08-15

    Widespread use of a broken-power-law description of the spectra of synchrotron emission of various plasma objects requires an analysis of origin and a proper interpretation of spectral components. We show that, for a self-consistent magnetic configuration in a collisionless plasma, these components may be angle-dependent according to an anisotropic particle momentum distribution and may have no counterparts in a particle energy distribution. That has never been studied analytically and is in contrast to a usual model of synchrotron radiation, assuming an external magnetic field and a particle ensemble with isotropic momentum distribution. We demonstrate that for the wide intervals of observation angle the power-law spectra and, in particular, the positions and number of spectral breaks may be essentially different for the cases of the self-consistent and not-self-consistent magnetic fields in current structures responsible for the synchrotron radiation of the ensembles of relativistic particles with the multi-power-law energy distributions.

  10. A Simple UV Spectrophotometric Method for the Determination of ...

    African Journals Online (AJOL)

    Purpose: The present study was undertaken to develop a validated, rapid, simple and low-cost ultraviolet (UV) spectrophotometric method for estimating levofloxacin (LFX) in dosage preparations. Method: UV spectrophotometric analysis was performed spectrophotometrically at a pre-determined max of 290 nm with 0.1M ...

  11. Spectrophotometric determination of tadalafil in pure and dosage forms

    Directory of Open Access Journals (Sweden)

    ALI AL KAF

    2011-06-01

    Full Text Available Two simple, rapid, and extractive spectrophotometric methods were developed for the determination of tadalafil (TDF in both pure and tablet dosage form. These methods are based on the formation of ion-pair complexes between the basic nitrogen of the drug with bromocresol purple (BCP and methyl orange (MO in acidic buffer solution. The formed complexes were extracted with chloroform and measured at 410 and 425 nm using BCP and MO, respectively. Beer’s law was obeyed in the range 2.0–20 μg mL−1 with correlation coefficient (n = 6 ≥0.9996. The molar absorptivity, Sandell sensitivity, detection and quantification limits were also calculated. The composition of the ion pairs was found 1:1 by Job’s method. The proposed methods have been applied successfully for the analysis of TDF in pure and in its dosage forms. These developed methods were validated for accuracy and precision.

  12. Extractive Spectrophotometric Determination of Omeprazole in ...

    African Journals Online (AJOL)

    Erah

    Methods: Extractive spectrophotometric determination of omeprazole was developed using acidic dyes .... (potassium dihydrogen phosphate + sodium ... against a blank similarly prepared by replacing drug solution with 0.05M HCl. Assay of a commercial pharmaceutical preparation. Standard solutions of pure omeprazole ...

  13. Development and Application of Kinetic Spectrophotometric Method ...

    African Journals Online (AJOL)

    Original Research Article. Development and Application of Kinetic. Spectrophotometric Method for the Determination of. Metronidazole. Vojkan M Miljkovic1*, Danijela A Kostic2*, Zoran Z Bojanic1, Biljana. M.Kalicanin1, Gordana M Kocic1. 1Faculty of Medicine, 2Faculty of Sciences and Mathematics, The University of Nis, ...

  14. Spectrophotometric determination of proteins associated with ...

    African Journals Online (AJOL)

    Twenty six Aeromonas isolates from fishes, poultry and humans in Zaria were quantified for total soluble proteins (enzymes) profiles in January, 2007 by spectrophotometric (Biuret) method. Isolates were grown on Brain Heart Infusion (BHI) broth, they were incubated at 370C and centrifuged at 1,000 g/dl using harous ...

  15. Development of two charge transfer complex spectrophotometric ...

    African Journals Online (AJOL)

    Purpose: To develop a simple, fast and sensitive spectrophotometric method for the determination of tofisopam in tablet dosage ... and TCNQ, respectively. Conclusion: The developed methods for tofisopam have good accuracy and precision, and comparable ..... profiles of tofisopam and diazepam. Eur J Clin. Pharmacol ...

  16. Spectrophotometric Determination of Trimipramine in Tablet Dosage ...

    African Journals Online (AJOL)

    Purpose: To develop and validate simple, rapid and sensitive spectrophotometric procedures for determination of trimipramine in tablet dosage form. Methods: The methods were based on the interaction of trimipramine as n-electron donor with the ο-acceptor, iodine and various π-acceptors, namely: chloranil (CH), ...

  17. Development of Ultraviolet Spectrophotometric Method for Analysis ...

    African Journals Online (AJOL)

    Intra- and inter-day precision (% RSD) at different concentration levels were < 2 %, indicating that the proposed derivative spectrophotometric method is highly reproducible during one run and between different runs; LOD and LOQ were 0.105 and 0.318 mg/ml, respectively signifying that it can be adopted for routine quality ...

  18. spectrophotometric methods for the microdetermination of ...

    African Journals Online (AJOL)

    Administrator

    Leonardo, P. (2009). Flow-injection spectrophotometric determination of tetracycline and doxycycline in pharmaceutical formulations using chloramine-T as oxidizing agent. Química. Nova, 32:1764-1769. Siva Chandra, Y.; Suryanarayana Rao, V. & Rama Murthy, P. S.. (1996). Determination of hostacycline and doxycycline ...

  19. Organic reagents in spectrophotometric methods of analysis

    Energy Technology Data Exchange (ETDEWEB)

    Savvin, Sergey B; Mikhailova, Alla V [V.I. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow (Russian Federation); Shtykov, S N [Department of Chemistry, N.G. Chernyshevskii Saratov State University (Russian Federation)

    2006-04-30

    The role of organic, in particular, complex-forming, reagents in the formation and development of spectrophotometric analysis is discussed. The prospects for the use of organic reagents in modern analytical methods are considered; the attention is focused on modified and immobilised reagents, receptor molecules and on the use of nonaqueous and organised media.

  20. Kinetic spectrophotometric determination of some fluoroquinolone ...

    African Journals Online (AJOL)

    A simple and sensitive kinetic spectrophotometric method was developed for the determination of some fluoroquinolonea antibiotics; gemifloxacin mesylate, moxifloxacin hydrochloride and gatifloxacin in bulk and in pharmaceutical preparations. The method is based upon a kinetic investigation of the oxidation reaction of ...

  1. Development of Ultraviolet Spectrophotometric Method for Analysis ...

    African Journals Online (AJOL)

    HP

    Purpose: An ultraviolet spectrophotometric system was developed and validated for the quantitative determination of lornoxicam in solid dosage forms. Methods: Lornoxicam was dissolved in 0.01M NaOH and analysed using ultraviolet (UV) spectrophotometry. Various analytical parameters such as linearity, precision, ...

  2. Spectrophotometric Determination of Nitrate in Vegetables Using ...

    African Journals Online (AJOL)

    DR. MIKE HORSFALL

    ABSTRACT: A rapid and sensitive spectrophotometric method for the determination of nitrate in vegetables is described. The method is based on the measurement of the absorbance of yellow sodium nitrophenoxide formed via the reaction of phenol with the vegetable-based nitrate in presence of sulphuric acid.

  3. Spectrophotometric determination of nitrate in vegetables using ...

    African Journals Online (AJOL)

    A rapid and sensitive spectrophotometric method for the determination of nitrate in vegetables is described. The method is based on the measurement of the absorbance of yellow sodium nitrophenoxide formed via the reaction of phenol with the vegetable-based nitrate in presence of sulphuric acid. The analytical ...

  4. Ultraviolet Spectrophotometric Determination of Simvastain in ...

    African Journals Online (AJOL)

    This study is aimed at describing an accurate, robust and reproducible ultraviolet spectrophotometric technique for the determination of simvastain in bulk and pharmaceutical dosage formulations. Samples from three different brands of simvastatin 10mg were selected for the study. Different aliquots were taken from the ...

  5. short communication development of an indirect spectrophotometric

    African Journals Online (AJOL)

    B. S. Chandravanshi

    funnel. The same procedure as employed for water samples was used for separation of phases. ... mechanical shaking for five min in a separating funnel. ... Scheme 1. Proposed reaction mechanism for spectrophotometric determination of methamidophos. Figure 1. Effect of sodium hydroxide concentration on the reaction.

  6. Extractive spectrophotometric method for the determination of ...

    African Journals Online (AJOL)

    In the view of the potential hazards associated with the widespread use of carbaryl insecticide, a new simple extractive spectrophotometric method has been developed for its determination in environmental samples viz. soil, water and foodstuffs for its safer and more effective use. The proposed method is based on the ...

  7. Microwave assisted spectrophotometric method for the ...

    African Journals Online (AJOL)

    A sensitive spectrophotometric method has been developed for the trace determination of copper using leucocrystal violet as chromogenic reagent. The proposed method is based on the reaction of copper(II) with potassium iodide in acid medium to liberate iodine, which oxidizes leucocrystal violet to crystal violet dye ...

  8. spectrophotometric determination of proteins associated with ...

    African Journals Online (AJOL)

    DR. AMINU

    ABSTRACT. Twenty six Aeromonas isolates from fishes, poultry and humans in Zaria were quantified for total soluble proteins (enzymes) profiles in January, 2007 by spectrophotometric (Biuret) method. Isolates were grown on Brain Heart Infusion (BHI) broth, they were incubated at 370C and centrifuged at 1,000 g/dl using ...

  9. Development and Application of Kinetic Spectrophotometric Method ...

    African Journals Online (AJOL)

    Purpose: To develop an improved kinetic-spectrophotometric procedure for the determination of metronidazole (MNZ) in pharmaceutical formulations. Methods: The method is based on oxidation reaction of MNZ by hydrogen peroxide in the presence of Fe(II) ions at pH 4.5 (acetate buffer). The reaction was monitored ...

  10. A SIMPLE SPECTROPHOTOMETRIC DETERMINATION OF TRACE ...

    African Journals Online (AJOL)

    a

    ABSTRACT. A simple and sensitive spectrophotometric method has been developed for the determination of trace amounts of vanadium using thionin as a chromogenic reagent. The proposed method is based on the reaction of vanadium(V) with potassium iodide in acid medium to liberate iodine, which bleaches the violet ...

  11. Optimization, Validation and Application of Spectrophotometric ...

    African Journals Online (AJOL)

    Ginkgo biloba extract's (GBE50) inhibitory effect on HMG-CoA reductase activity was evaluated using the optimized spectrophotometric protocol. Results: The optimum assay conditions were as follows: reaction buffer pH 7.0, 100 μM NADPH, 50 μM HMG-CoA, and 200 μg/mL microsomal protein. The preincubation and ...

  12. Spectrophotometric Determination of Trimipramine in Tablet Dosage ...

    African Journals Online (AJOL)

    transfer complexes. The complexes obtained were measured spectrophotometrically at 292, 220, 520,. 302, and 824 nm for I2, CH, ... [13,14], which absorb radiation in both ultra-violet and visible region. The rapid formation of the ... A double beam ultraviolet-visible spectro- photometer (Thermo Scientific, England) with 1-.

  13. Dynamical electron-phonon coupling, G W self-consistency, and vertex effect on the electronic band gap of ice and liquid water

    Science.gov (United States)

    Ziaei, Vafa; Bredow, Thomas

    2017-06-01

    We study the impact of dynamical electron-phonon (el-ph) effects on the electronic band gap of ice and liquid water by accounting for frequency-dependent Fan contributions in the el-ph mediated self-energy within the many-body perturbation theory (MBPT). We find that the dynamical el-ph coupling effects greatly reduce the static el-ph band-gap correction of the hydrogen-rich molecular ice crystal from-2.46 to -0.23 eV in great contrast to the result of Monserrat et al. [Phys. Rev. B 92, 140302 (2015), 10.1103/PhysRevB.92.140302]. This is of particular importance as otherwise the static el-ph gap correction would considerably reduce the electronic band gap, leading to considerable underestimation of the intense peaks of optical absorption spectra of ice which would be in great disagreement to experimental references. By contrast, the static el-ph gap correction of liquid water is very moderate (-0.32 eV), and inclusion of dynamical effects slightly reduces the gap correction to -0.19 eV. Further, we determine the diverse sensitivity of ice and liquid water to the G W self-consistency and show that the energy-only self-consistent approach (GnWn ) exhibits large implicit vertex character in comparison to the quasiparticle self-consistent approach, for which an explicit calculation of vertex corrections is necessary for good agreement with experiment.

  14. Time-dependent restricted-active-space self-consistent eld theory: Formulation and application to laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...... at a specific excitation level. In a numerical application to laser-driven electron dynamics of the one-dimensional beryllium atom, the TD-RASSCF method performs accurately while largely reducing the computational complexity compared to the MCTDHF method....

  15. Excited-state free energy surfaces in solution: time-dependent density functional theory∕reference interaction site model self-consistent field method.

    Science.gov (United States)

    Minezawa, Noriyuki

    2013-06-28

    Constructing free energy surfaces for electronically excited states is a first step toward the understanding of photochemical processes in solution. For that purpose, the analytic free energy gradient is derived and implemented for the linear-response time-dependent density functional theory combined with the reference interaction site model self-consistent field method. The proposed method is applied to study (1) the fluorescence spectra of aqueous acetone and (2) the excited-state intramolecular proton transfer reaction of ortho-hydroxybenzaldehyde in an acetonitrile solution.

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

    DEFF Research Database (Denmark)

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

    1994-01-01

    We have implemented an efficient self-consistent Green's-function technique, based on the tight-binding linear-muffin-tin-orbitals method, for calculating the electronic structure and total energy of a substitutional impurity located either in the bulk or at the surface. The technique makes use...... of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green's-function...

  17. Electronic states and nature of bonding in the molecule YC by all electron ab initio multiconfiguration self-consistent-field calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Pelino, Mario; Gingerich, Karl A.

    1992-01-01

    In the present work we present results of all electron ab initio multiconfiguration self-consistent-field calculations of eight electronic states of the molecule YC. Also reported are the calculated spectroscopic constants. The predicted electronic ground state is 4PI, but this state is found......, and they hardly contribute to the bonding. The chemical bond in the YC molecule is polar with charge transfer from Y to C giving rise to a dipole moment of 3.90 D at 3.9 a.u. in the 4PI ground state. Mass spectrometric equilibrium investigations in the temperature range 2365-2792 K have resulted...

  18. An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

    1980-01-01

    The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

  19. Self-consistent calculations within the Green's function method including particle-phonon coupling and the single-particle continuum

    Energy Technology Data Exchange (ETDEWEB)

    Lyutorovich, N. [Forschungszentrum Juelich, Institut fuer Kernphysik, Juelich (Germany); Institute of Physics S. Petersburg University, S. Petersburg (Russian Federation); Speth, J. [Forschungszentrum Juelich, Institut fuer Kernphysik, Juelich (Germany); Institute of Nuclear Physics, PAN, Cracow (Poland); Avdeenkov, A. [Forschungszentrum Juelich, Institut fuer Kernphysik, Juelich (Germany); Institute of Physics and Power Engineering, Obninsk (Russian Federation); Gruemmer, F.; Krewald, S. [Forschungszentrum Juelich, Institut fuer Kernphysik, Juelich (Germany); Kamerdzhiev, S. [Institute of Physics and Power Engineering, Obninsk (Russian Federation); Tselyaev, V.I. [Institute of Physics S. Petersburg University, S. Petersburg (Russian Federation)

    2008-09-15

    The Green's function method in the Quasiparticle Time Blocking Approximation is applied to nuclear excitations in {sup 132}Sn and {sup 208}Pb. The calculations are performed self-consistently using a Skyrme interaction. The method combines the conventional RPA with an exact single-particle continuum treatment and considers in a consistent way the particle-phonon coupling. We reproduce not only the experimental values of low-and high-lying collective states but we also obtain fair agreement with the data of non-collective low-lying states that are strongly influenced by the particle-phonon coupling. (orig.)

  20. Determination of the acidity constants of neutral red and bromocresol green by solution scanometric method and comparison with spectrophotometric results

    Directory of Open Access Journals (Sweden)

    Ardeshir Shokrollahi

    2016-03-01

    The method is based on scanning cells containing the indicator solution with a scanner, and analyzing the color of each cell with a software written in visual basic (VB 6 media to red, green and blue values. The cells were made by making holes in the Plexiglas® sheet. Also, the acidity constants of the neutral red and bromocresol green indicators were studied with spectrophotometrically. HypSpec program has been applied for the estimation of pKa values based on spectrophotometric data. The agreement between obtained pKa values by solution scanometric, spectrophotometric method and values reported in the literature demonstrates the utility of the method here used. Also the HySS 2009 program was applied for drawing of the corresponding distribution diagrams.

  1. A self-consistent two-dimensional resistive fluid theory of field-aligned potential structures including charge separation and magnetic and velocity shear

    Science.gov (United States)

    Hesse, Michael; Birn, Joachim; Schindler, Karl

    1990-01-01

    A self-consistent two-fluid theory that includes the magnetic field and shear patterns is developed to model stationary electrostatic structures with field-aligned potential drops. Shear flow is also included in the theory since this seems to be a prominent feature of the structures of interest. In addition, Ohmic dissipation, a Hall term, and pressure gradients in a generalized Ohm's law, modified for cases without quasi-neutrality, are included. In the analytic theory, the electrostatic force is balanced by field-aligned pressure gradients (i.e., thermal effects in the direction of the magnetic field) and by pressure gradients and magnetic stresses in the perpendicular direction. Within this theory, simple examples of applications are presented to demonstrate the kind of solutions resulting from the model. The results show how the effects of charge separation and shear in the magnetic field and the velocity can be combined to form self-consistent structures such as are found to exist above the aurora, suggested also in association with solar flares.

  2. Spectrophotometric determination of fluorine in silicate rocks

    Science.gov (United States)

    Peck, L.C.; Smith, V.C.

    1964-01-01

    The rock powder is sintered with a sodium carbonate flux containing zinc oxide and magnesium carbonate, the sinter-cake leached with water and the resulting solution filtered. Fluorine is separated from the acidified filtrate by steam distillation and determined spectrophotometrically by means of a zirconium-SPADNS reagent. If a multiple-unit distillation apparatus is used, 12 determinations can be completed per man-day. ?? 1964.

  3. Spectrophotometric Examination of Rough Print Surfaces

    OpenAIRE

    Erzsébet Novotny

    2011-01-01

    The objective was to assess the impact of the surface texture of individual creative paper types (coated or patterned)on the quality of printing and to identify to what extent the various creative paper types require specific types ofspectrophotometers. We used stereomicroscopic images to illustrate unprinted and printed surfaces of creative papertypes. Surface roughness was measured to obtain data on the unevenness of surfaces. Spectrophotometric tests wereused to select the most suitable sp...

  4. A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gepraegs, R.; Schmitz, G.; Peters, D. [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

    1997-12-31

    A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

  5. MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Yarkony, D. R.

    1980-01-01

    A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

  6. Self-consistent electro-opto-thermal model of quantum cascade lasers with coupled electron and phonon interactions far from equilibrium

    Science.gov (United States)

    Yousefvand, Hossein Reza

    2017-12-01

    A self-consistent model of quantum cascade lasers (QCLs) is presented here for the study of the QCL's behavior in the far from equilibrium conditions. The approach is developed by employing a number of physics-based models such as the carrier and photon rate equations, the energy balance equation, the heat transfer equation and a simplified rate equation for the creation and annihilation of nonequilibrium optical phonons. The temperature dependency of the relevant physical effects such as stimulated gain cross section, longitudinal optical (LO) phonons and hot-phonon generation rates are included in the model. Using the presented model, the static and transient device characteristics are calculated and analyzed for a wide range of heat sink temperatures. Besides the output characteristics, this model also provides a way to study the hot-phonon dynamics in the device, and to explore the electron temperature and thermal roll-over in the QCLs.

  7. Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix

    CERN Document Server

    Qin, Mingpu; Zhang, Shiwei

    2016-01-01

    The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the spin densities when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective "U" parameters for independent-par...

  8. Equivalence between fractional exclusion statistics and self-consistent mean-field theory in interacting-particle systems in any number of dimensions.

    Science.gov (United States)

    Anghel, D V; Nemnes, G A; Gulminelli, F

    2013-10-01

    We describe a mean field interacting particle system in any number of dimensions and in a generic external potential as an ideal gas with fractional exclusion statistics (FES). We define the FES quasiparticle energies, we calculate the FES parameters of the system and we deduce the equations for the equilibrium particle populations. The FES gas is "ideal," in the sense that the quasiparticle energies do not depend on the other quasiparticle levels' populations and the sum of the quasiparticle energies is equal to the total energy of the system. We prove that the FES formalism is equivalent to the semiclassical or Thomas Fermi limit of the self-consistent mean-field theory and the FES quasiparticle populations may be calculated from the Landau quasiparticle populations by making the correspondence between the FES and the Landau quasiparticle energies. The FES provides a natural semiclassical ideal gas description of the interacting particle gas.

  9. Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

    Science.gov (United States)

    Lu, Shih-I.

    2018-01-01

    We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

  10. Fast and optimal solution to the 'Rankine-Hugoniot problem'. [for geometrical shock wave properties, conservation constants and self-consistent asymptotic magnetofluid variables of interplanetary medium

    Science.gov (United States)

    Vinas, A. F.; Scudder, J. D.

    1986-01-01

    A new, definitive, reliable and fast iterative method is described for determining the geometrical properties of a shock (i.e., theta sub Bn, yields N, V sub s and M sub A), the conservation constants and the self-consistent asymptotic magnetofluid variables, that uses the three dimensional magnetic field and plasma observations. The method is well conditioned and reliable at all theta sub Bn angles regardless of the shock strength or geometry. Explicit proof of uniqueness of the shock geometry solution by either analytical or graphical methods is given. The method is applied to synthetic and real shocks, including a bow shock event and the results are then compared with those determined by preaveraging methods and other iterative schemes. A complete analysis of the confidence region and error bounds of the solution is also presented.

  11. Application of the self-consistent quantum method for simulating the size quantization effect in the channel of a nano-scale dual gate MOSFET

    Science.gov (United States)

    Pratap, Surender; Sarkar, Niladri

    2015-06-01

    Self-Consistent Quantum Method using Schrodinger-Poisson equations have been used for determining the Channel electron density of Nano-Scale MOSFETs for 6nm and 9nm thick channels. The 6nm thick MOSFET show the peak of the electron density at the middle where as the 9nm thick MOSFET shows the accumulation of the electrons at the oxide/semiconductor interface. The electron density in the channel is obtained from the diagonal elements of the density matrix; [ρ]=[1/(1+exp(β(H - μ)))] A Tridiagonal Hamiltonian Matrix [H] is constructed for the oxide/channel/oxide 1D structure for the dual gate MOSFET. This structure is discretized and Finite-Difference method is used for constructing the matrix equation. The comparison of these results which are obtained by Quantum methods are done with Semi-Classical methods.

  12. Self consistent hydrodynamic description of the plasma wake field excitation induced by a relativistic charged-particle beam in an unmagnetized plasma

    Science.gov (United States)

    Jovanović, Dušan; Fedele, Renato; De Nicola, Sergio; Akhter, Tamina; Belić, Milivoj

    2017-12-01

    A self-consistent nonlinear hydrodynamic theory is presented of the propagation of a long and thin relativistic electron beam, for a typical plasma wake field acceleration configuration in an unmagnetized and overdense plasma. The random component of the trajectories of the beam particles as well as of their velocity spread is modelled by an anisotropic temperature, allowing the beam dynamics to be approximated as a 3D adiabatic expansion/compression. It is shown that even in the absence of the nonlinear plasma wake force, the localisation of the beam in the transverse direction can be achieved owing to the nonlinearity associated with the adiabatic compression/rarefaction and a coherent stationary state is constructed. Numerical calculations reveal the possibility of the beam focussing and defocussing, but the lifetime of the beam can be significantly extended by the appropriate adjustments, so that transverse oscillations are observed, similar to those predicted within the thermal wave and Vlasov kinetic models.

  13. Exploring connections between statistical mechanics and Green's functions for realistic systems. Temperature dependent entropy and internal energy from a self-consistent second-order Green's function

    CERN Document Server

    Welden, Alicia Rae; Zgid, Dominika

    2016-01-01

    Including finite-temperature effects into electronic structure calculations of semiconductors and metals is frequently necessary, but can become cumbersome using zero-temperature methods, which require an explicit evaluation of excited states to extend the approach to finite-temperature. Using a Matsubara Green's function formalism, it is easy to include the effects of temperature and to connect dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. We evaluate the thermodynamic quantities with a self-consistent Green's function where the self-energy is approximated to second-order (GF2). To validate our method, we benchmark it against finite temperature full configuration interaction (FCI) calculations for a hydrogen fluoride (HF) molecule and find excellent agreement at high temperatures and very good agreement at low temperatures. Then, we proceed to evaluate thermodynamic quantities for a one-dimension hydrogen solid at v...

  14. Brain Basics

    Medline Plus

    Full Text Available ... Brain Research Glossary Brain Basics (PDF, 10 pages) Introduction Watch the Brain Basics video Welcome. Brain Basics provides information on how the brain works, how mental illnesses ...

  15. Brain Basics

    Medline Plus

    Full Text Available ... About Us Home > Health & Education > Educational Resources Brain Basics Introduction The Growing Brain The Working Brain Brain ... called the hypothalamic-pituitary-adrenal (HPA) axis. Brain Basics in Real Life Brain Basics in Real Life— ...

  16. Brain Basics

    Medline Plus

    Full Text Available ... Brain Research Glossary Brain Basics (PDF, 10 pages) Introduction Watch the Brain Basics video Welcome. Brain Basics ... depression experience when starting treatment. Gene Studies ... medication. This information may someday make it possible to predict who ...

  17. Brain Basics

    Medline Plus

    Full Text Available ... Brain Research Glossary Brain Basics (PDF, 10 pages) Introduction Watch the Brain Basics video Welcome. Brain Basics ... fear hub," which activates our natural "fight-or-flight" response to confront or escape from a dangerous ...

  18. Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function

    Science.gov (United States)

    Welden, Alicia Rae; Rusakov, Alexander A.; Zgid, Dominika

    2016-11-01

    Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

  19. Exploring connections between statistical mechanics and Green's functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green's function.

    Science.gov (United States)

    Welden, Alicia Rae; Rusakov, Alexander A; Zgid, Dominika

    2016-11-28

    Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green's function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. Here, to shed some light onto the iterative nature of the Green's function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

  20. A self-consistent MoD-WM/MM structural refinement method: characterization of hydrogen bonding in the orytricha nova G-1uar

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Enrique R [Los Alamos National Laboratory; Newcomer, Micharel B [YALE UNIV; Raggin, Christina M [YALE UNIV; Gascon, Jose A [YALE UNIV; Loria, J Patrick [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    This paper generalizes the MoD-QM/MM hybrid method, developed for ab initio computations of protein electrostatic potentials [Gasc6n, l.A.; Leung, S.S.F.; Batista, E.R.; Batista, V.S. J. Chem. Theory Comput. 2006,2, 175-186], as a practical algorithm for structural refinement of extended systems. The computational protocol involves a space-domain decomposition scheme for the formal fragmentation of extended systems into smaller, partially overlapping, molecular domains and the iterative self-consistent energy minimization of the constituent domains by relaxation of their geometry and electronic structure. The method accounts for mutual polarization of the molecular domains, modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) environment according to QM/MM hybrid methods. The method is applied to the description of benchmark models systems that allow for direct comparisons with full QM calculations, and subsequently applied to the structural characterization of the DNA Oxytricha nova Guanine quadruplex (G4). The resulting MoD-QM/MM structural model of the DNA G4 is compared to recently reported highresolution X-ray diffraction and NMR models, and partially validated by direct comparisons between {sup 1}H NMR chemical shifts that are highly sensitive to hydrogen-bonding and stacking interactions and the corresponding theoretical values obtained at the density functional theory DFT QM/MM (BH&H/6-31 G*:Amber) level in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self consistent-field (SCF) calculation of NMR chemical shifts.

  1. Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

    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.

  2. Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation

    Science.gov (United States)

    Bianco, Raffaello; Errea, Ion; Paulatto, Lorenzo; Calandra, Matteo; Mauri, Francesco

    2017-07-01

    The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic implementation has proved to be an efficient method to study, from first-principles, the anharmonic properties of solids. The free energy as a function of average atomic positions (centroids) can be used to study quantum or thermal lattice instability. In particular the centroids are order parameters in second-order structural phase transitions such as, e.g., charge-density-waves or ferroelectric instabilities. According to Landau's theory, the knowledge of the second derivative of the free energy (i.e., the curvature) with respect to the centroids in a high-symmetry configuration allows the identification of the phase-transition and of the instability modes. In this work we derive the exact analytic formula for the second derivative of the free energy in the self-consistent harmonic approximation for a generic atomic configuration. The analytic derivative is expressed in terms of the atomic displacements and forces in a form that can be evaluated by a stochastic technique using importance sampling. Our approach is particularly suitable for applications based on first-principles density-functional-theory calculations, where the forces on atoms can be obtained with a negligible computational effort compared to total energy determination. Finally, we propose a dynamical extension of the theory to calculate spectral properties of strongly anharmonic phonons, as probed by inelastic scattering processes. We illustrate our method with a numerical application on a toy model that mimics the ferroelectric transition in rock-salt crystals such as SnTe or GeTe.

  3. The age of 47 Tuc from self-consistent isochrone fits to colour-magnitude diagrams and the eclipsing member V69

    Science.gov (United States)

    Brogaard, K.; VandenBerg, D. A.; Bedin, L. R.; Milone, A. P.; Thygesen, A.; Grundahl, F.

    2017-06-01

    Our aim is to derive a self-consistent age, distance and composition for the globular cluster 47 Tucanae (47 Tuc; NGC104). First, we re-evaluate the reddening towards the cluster resulting in a nominal E(B - V) = 0.03 ± 0.01 as the best estimate. The Teff of the components of the eclipsing binary member V69 is found to be 5900 ± 72 K from both photometric and spectroscopic evidence. This yields a true distance modulus (m - M)0 = 13.21 ± 0.06(random) ±0.03(systematic) to 47 Tuc when combined with existing measurements of V69 radii and luminosity ratio. We then present a new completely self-consistent isochrone fitting method to ground-based and Hubble Space Telescope cluster colour-magnitude diagrams and the eclipsing binary member V69. The analysis suggests that the composition of V69, and by extension one of the populations of 47 Tuc, is given by [Fe/H] ˜ -0.70, [O/Fe] ˜ +0.60 and Y ˜ 0.250 on the solar abundance scale of Asplund, Grevesse & Sauval. However, this depends on the accuracy of the model Teff scale that is 50-75 K cooler than our best estimate but within measurement uncertainties. Our best estimate of the age of 47 Tuc is 11.8 Gyr, with firm (3σ) lower and upper limits of 10.4 and 13.4 Gyr, respectively, in satisfactory agreement with the age derived from the white dwarf cooling sequence if our determination of the distance modulus is adopted.

  4. Brain Basics

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    Full Text Available ... Brain Research Glossary Brain Basics (PDF, 10 pages) Introduction Watch the Brain Basics video Welcome. Brain Basics ... basic, working unit of the brain and nervous system, which processes and transmits information. neurotransmitter —A chemical produced by neurons that carries ...

  5. Spectrophotometric estimation of cobalt with ninhydrin.

    Science.gov (United States)

    Mahmood, Karamat; Wattoo, Feroza Hamid; Wattoo, Muhammad Hamid Sarwar; Imran, Muhammad; Asad, Muhammad Javaid; Tirmizi, Syed Ahmed; Wadood, Abdul

    2012-04-01

    A violet coloured complex was developed when cobalt metal reacts with ninhydrin at pH 8.2, using sodium acetate buffer solution. Absorbance of the complex was measured at 395 nm. Various factors, such as volume of the ligand used, solution pH, stability of the complex with time and interference of other metals, which effect the complex formation have been studied in detail. Present developed method can be used for the spectrophotometric estimation of cobalt with ninhydrin complex. The method is simple, selective and cheap for the determination of cobalt in very less time.

  6. Spectrophotometric estimation of cobalt with ninhydrin

    OpenAIRE

    Mahmood, Karamat; Wattoo, Feroza Hamid; Wattoo, Muhammad Hamid Sarwar; Imran, Muhammad; Asad, Muhammad Javaid; Tirmizi, Syed Ahmed; Wadood, Abdul

    2012-01-01

    A violet coloured complex was developed when cobalt metal reacts with ninhydrin at pH 8.2, using sodium acetate buffer solution. Absorbance of the complex was measured at 395 nm. Various factors, such as volume of the ligand used, solution pH, stability of the complex with time and interference of other metals, which effect the complex formation have been studied in detail. Present developed method can be used for the spectrophotometric estimation of cobalt with ninhydrin complex. The method ...

  7. Development of Two Charge-Transfer Complex Spectrophotometric ...

    African Journals Online (AJOL)

    Development of Two Charge-Transfer Complex. Spectrophotometric Methods for Determination of ... Purpose: To develop an easy, fast and sensible spectrophotometric method for determination of tofisopam in tablet dosage form. Methods: ..... profiles of tofisopam and diazepam. Eur J Clin. Pharmacol 1982; 22: 137-142. 2.

  8. Spectrophotometric determination of fluoride in drinking water using ...

    African Journals Online (AJOL)

    A sensitive spectrophotometric determination of fluoride in drinking water has been developed using aluminium complexes of triphenylmethane dyes (chrome azurol B and malachite green) as spectrophotometric reagents. The method allowed a reliable determination of fluoride in the range of 0.5–4.0 mg·l-1 for chrome ...

  9. Spectrophotometric determination of fluoride in drinking water using ...

    African Journals Online (AJOL)

    2011-03-14

    Mar 14, 2011 ... A sensitive spectrophotometric determination of fluoride in drinking water has been developed using aluminium complexes of triphenylmethane dyes (chrome azurol B and malachite green) as spectrophotometric reagents. The method allowed a reliable determination of fluoride in the range of 0.5–4.0 ...

  10. Self-consistent Monte Carlo simulations of proton acceleration in coronal shocks: Effect of anisotropic pitch-angle scattering of particles

    CERN Document Server

    Afanasiev, Alexandr; Vainio, Rami

    2016-01-01

    Context. Solar energetic particles observed in association with coronal mass ejections (CMEs) are produced by the CME-driven shock waves. The acceleration of particles is considered to be due to diffusive shock acceleration (DSA). Aims. We aim at a better understanding of DSA in the case of quasi-parallel shocks, in which self-generated turbulence in the shock vicinity plays a key role. Methods. We have developed and applied a new Monte Carlo simulation code for acceleration of protons in parallel coronal shocks. The code performs a self-consistent calculation of resonant interactions of particles with Alfv\\'en waves based on the quasi-linear theory. In contrast to the existing Monte Carlo codes of DSA, the new code features the full quasi-linear resonance condition of particle pitch-angle scattering. This allows us to take anisotropy of particle pitch-angle scattering into account, while the older codes implement an approximate resonance condition leading to isotropic scattering.We performed simulations with...

  11. Self-consistent phonons: An accurate and practical method to account for anharmonic effects in equilibrium properties of general classical or quantum many-body systems

    Science.gov (United States)

    Brown, Sandra E.; Mandelshtam, Vladimir A.

    2016-12-01

    The self-consistent phonons (SCP) method is a practical approach for computing structural and dynamical properties of a general quantum or classical many-body system while incorporating anharmonic effects. However, a convincing demonstration of the accuracy of SCP and its advantages over the standard harmonic approximation is still lacking. Here we apply SCP to classical Lennard-Jones (LJ) clusters and compare with numerically exact results. The close agreement between the two reveals that SCP accurately describes structural properties of the classical LJ clusters from zero-temperature (where the method is exact) up to the temperatures at which the chosen cluster conformation becomes unstable. Given the similarities between thermal and quantum fluctuations, both physically and within the SCP ansatz, the accuracy of classical SCP over a range of temperatures suggests that quantum SCP is also accurate over a range of quantum de Boer parameter Λ = ℏ / (σ√{ mε }) , which describes the degree of quantum character of the system.

  12. A self-consistent numerical approach for characterizing the band structures and gain spectrum of tensile-strained and n+-doped Ge/GeSi quantum wells

    Science.gov (United States)

    Jiang, Yu; Xu, Yun; Wu, Haoyue; Li, Jian; Bai, Lin; Chen, Huamin; Zhang, Jiushuang; Song, Guofeng

    2017-11-01

    The strain-engineered and n+-doped Ge/Ge x Si1‑x alloy quantum well (QW) has the potential to be light-emitting material for Si-based photonics. Meanwhile, high doping concentration and injection carrier density induce electrostatic potential to the band profile. This effect is known as the carrier screening effect (CSE). So far, the CSE has not been sufficiently investigated in Ge/Ge x Si1‑x QW. In this work, we analyze the optical gain of a strained Ge/Ge x Si1‑x QW by means of a Schrödinger–Poisson self-consistent approach. The result shows that the optical gain of the QW is related to the doping profile. The electrostatic potential is important to the optical properties of the indirect-band QW. Without considering the CSE, the optical gain could be underestimated by 22.8%. We designed a doping strategy that alleviates the strain requirement for achieving positive optical gain. For designing Ge/Ge x Si1‑x alloy material for Si photonics, simulation performed by this method reflects key information for both strain engineering and doping strategy.

  13. Self-consistent and robust estimation of the MHD equilibrium suitable for control oriented models of the q-profile evolution

    Science.gov (United States)

    Garcia-Martinez, P.; Montes, P.; Schuster, E.

    2017-10-01

    The feasibility of controlling the q-profile using closed-loop controllers designed from first-principles-driven control-oriented models has been demonstrated in tokamaks like DIII-D. These control-oriented models typically use the magnetic diffusion equation for the poloidal magnetic flux profile evolution, combined with simplified models for other plasma quantities such as the electron density, the electron temperature, and the noninductive current-drives. The magnetic diffusion equation is expressed in flux coordinates thus requiring several geometric profiles that depend on the underlying MHD equilibrium of the plasma. In this work, a self-consistent method to improve the estimation of the MHD equilibrium and the required geometric profiles is proposed. The method combines a two-dimensional linear model, that takes into account the geometry of the flux surfaces, with a one-dimensional non-linear model that incorporates the evolution of the magnetic profiles resulting in a robust and fast strategy for MHD equilibrium estimation. Supported by the US DOE under DE-SC0010537, DE-SC0010661, and the Fulbright-CONICET scholar program.

  14. Self-consistent analysis of the power-energy balance and determination of the runaway electron characteristics in the ISTTOK discharges

    Energy Technology Data Exchange (ETDEWEB)

    Plyusnin, V.V.; Cabral, J.A.C.; Figueiredo, H.; Nedzel' skii, I.S.; Varandas, C.A.F. [Association Euratom/IST, Centro de Fusao Nuclear, Instituto Superior Tecnico, Lisbon (Portugal)

    2002-09-01

    Low plasma density discharges at high longitudinal electric fields (E{sub 0}{>=}1 V m{sup -1}) in the ISTTOK tokamak revealed characteristic features for the runaway (RA) generation process. The increase in soft x-ray emission was detected at the onset of the RA regime. The relaxations of the plasma parameters, a typical satellite effect of the instability driven by the RA electrons, were observed in experiments. In some discharges instability caused minor disruptions. Simultaneous determination of the RA electron characteristics and reconstruction of the electron temperature temporal evolution has been performed using self-consistent 0-D calculations of the plasma transport on the basis of the measured plasma parameters with the inclusion of the RA generation process. The kinetic energy as well as the confinement time of RA electrons was evaluated. The modelling procedure developed was applied in the investigation of a possible RA generation process at the thermal quench in large-scale tokamak disruption. (author)

  15. Nucleation, growth and transport modelling of helium bubbles under nuclear irradiation in lead-lithium with the Self-consistent nucleation theory and surface tension corrections

    CERN Document Server

    Fradera, Jorge

    2013-01-01

    Helium (He) nucleation in liquid metal breeding blankets of a DT fusion reactor may have a significant impact regarding system design, safety and operation. Large He production rates are expected due to tritium (T) fuel self-sufficiency requirement, as both, He and T, are produced at the same rate. Low He solubility, local high concentrations, radiation damage and fluid discontinuities, among other phenomena, may yield the necessary conditions for He nucleation. Hence, He nucleation may have a significant impact on T inventory and may lower the T breeding ratio. A model based on the self-consistent nucleation theory (SCT) with a surface tension curvature correction model has been implemented in OpenFoam(r) CFD code. A modification through a single parameter of the necessary nucleation condition is proposed in order to take into account all the nucleation triggering phenomena, specially radiation induced nucleation. Moreover, the kinetic growth model has been adapted so as to allow for the transition from a cr...

  16. Development of quartz c-axis crossed/single girdles under simple-pure shear deformation: Results of visco-plastic self-consistent modeling

    Science.gov (United States)

    Nie, Guanjun; Shan, Yehua

    2014-09-01

    Quartz c-axis fabrics are widely used to determine the shear plane in ductile shear zones, based upon an assumption that the shear plane is perpendicular to both the central segment of quartz c-axis crossed girdle and single girdle. In this paper the development of quartz c-axis fabric under simple-pure shear deformation is simulated using the visco-plastic self-consistent (VPSC) model so as to re-examine this assumption. In the case of no or weak dynamic recrystallization, the simulated crossed girdles have a central segment perpendicular or nearly perpendicular to the maximum principal finite strain direction (X) and the XY finite strain plane, and at a variable angle relative to the imposed kinematic framework that is dependent on the modeled flow vorticity and finite strain. These crossed girdles have a symmetrical skeleton with respect to the finite strain axes, regardless of the bulk strain and the kinematic vorticity, and rotate in a way similar to the shear sense with increasing bulk strain ratio. The larger the vorticity number the more asymmetrical their legs tend to be. In the case of strong dynamic recrystallization and large bulk strain, under simple shear the crossed girdle switches into single girdles, sub-perpendicular to the shear plane, by losing the weak legs. The numerical results in our models do not confirm the above-mentioned assumption.

  17. Galaxy Formation with Self-Consistently Modeled Stars and Massive Black Holes. I: Feedback-Regulated Star Formation and Black Hole Growth

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ji-hoon; Wise, John H.; /KIPAC, Menlo Park /Stanford U., Phys. Dept. /Princeton U., Astrophys. Sci. Dept.; Alvarez, Marcelo A.; /Canadian Inst. Theor. Astrophys.; Abel, Tom; /KIPAC, Menlo Park /Stanford U., Phys. Dept.

    2011-11-04

    There is mounting evidence for the coevolution of galaxies and their embedded massive black holes (MBHs) in a hierarchical structure formation paradigm. To tackle the nonlinear processes of galaxy-MBH interaction, we describe a self-consistent numerical framework which incorporates both galaxies and MBHs. The high-resolution adaptive mesh refinement (AMR) code Enzo is modified to model the formation and feedback of molecular clouds at their characteristic scale of 15.2 pc and the accretion of gas onto an MBH. Two major channels of MBH feedback, radiative feedback (X-ray photons followed through full three-dimensional adaptive ray tracing) and mechanical feedback (bipolar jets resolved in high-resolution AMR), are employed. We investigate the coevolution of a 9.2 x 10{sup 11} M {circle_dot} galactic halo and its 10{sup 5} {circle_dot} M embedded MBH at redshift 3 in a cosmological CDM simulation. The MBH feedback heats the surrounding interstellar medium (ISM) up to 10{sup 6} K through photoionization and Compton heating and locally suppresses star formation in the galactic inner core. The feedback considerably changes the stellar distribution there. This new channel of feedback from a slowly growing MBH is particularly interesting because it is only locally dominant and does not require the heating of gas globally on the disk. The MBH also self-regulates its growth by keeping the surrounding ISM hot for an extended period of time.

  18. Dynamical transition in proteins and non-Gaussian behavior of low-frequency modes in self-consistent normal mode analysis.

    Science.gov (United States)

    Guo, Jianguang; Budarz, Timo; Ward, Joshua M; Prohofsky, Earl W

    2010-10-01

    Self-consistent normal mode analysis (SCNMA) is applied to heme c type cytochrome f to study temperature-dependent protein motion. Classical normal mode analysis assumes harmonic behavior and the protein mean-square displacement has a linear dependence on temperature. This is only consistent with low-temperature experimental results. To connect the protein vibrational motions between low and physiological temperatures, we have incorporated a fitted set of anharmonic potentials into SCNMA. In addition, quantum harmonic-oscillator theory has been used to calculate the displacement distribution for individual vibrational modes. We find that the modes involving soft bonds exhibit significant non-Gaussian dynamics at physiological temperature, which suggests that it may be the cause of the non-Gaussian behavior of the protein motions probed by elastic incoherent neutron scattering. The combined theory displays a dynamical transition caused by the softening of few "torsional" modes in the low-frequency regime ( 0.6 ps). These modes change from Gaussian to a classical distribution upon heating. Our theory provides an alternative way to understand the microscopic origin of the protein dynamical transition.

  19. Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor.

    Science.gov (United States)

    Marutaphan, Ampaiwan; Seekaew, Yotsarayuth; Wongchoosuk, Chatchawal

    2017-12-01

    Geometric and electronic properties of 3,4-ethylenedioxythiophene (EDOT), styrene sulfonate (SS), and EDOT: SS oligomers up to 10 repeating units were studied by the self-consistent charge density functional tight-binding (SCC-DFTB) method. An application of PEDOT:PSS for ammonia (NH3) detection was highlighted and investigated both experimentally and theoretically. The results showed an important role of H-bonds in EDOT:SS oligomers complex conformation. Electrical conductivity of EDOT increased with increasing oligomers and doping SS due to enhancement of π conjugation. Printed PEDOT:PSS gas sensor exhibited relatively high response and selectivity to NH3. The SCC-DFTB calculation suggested domination of direct charge transfer process in changing of PEDOT:PSS conductivity upon NH3 exposure at room temperature. The NH3 molecules preferred to bind with PEDOT:PSS via physisorption. The most favorable adsorption site for PEDOT:PSS-NH3 interaction was found to be at the nitrogen atom of NH3 and hydrogen atoms of SS with an average optimal binding distance of 2.00 Å.

  20. Simpler and Faster Spectrophotometric Determination of Diclofenac Sodium in Tablets, Serum and Urine Samples

    Directory of Open Access Journals (Sweden)

    Abdul Rauf Khaskheli

    2009-12-01

    Full Text Available This work describes a simple, sensitive, rapid and economical analytical procedure for direct spectrophotometric evaluation of diclofenac sodium (DS using aqueous medium without using a chemical reagent. Parameters like time, temperature, acidic and basic conditions and interference by analgesic drugs were studied for a 5µg ml-1 solution of DS at 276 nm. Under optimized parameters, a linear working range of 0.1–30 g ml-1 with regression coefficient of 0.9998 and lower detection limit of 0.01 g ml-1 was obtained. The method was applied for DS contents in tablets, serum and urine samples.

  1. Direct spectrophotometric method for analysis of food supplements containing synthetic polyhydroquinones

    Science.gov (United States)

    Vasilevsky, A. M.; Konoplev, G. A.; Stepanova, O. S.; Toropov, D. K.; Zagorsky, A. L.

    2016-04-01

    A novel direct spectrophotometric method for quantitative determination of Oxiphore® drug substance (synthetic polyhydroquinone complex) in food supplements is developed. Absorption spectra of Oxiphore® water solutions in the ultraviolet region are presented. Samples preparation procedures and mathematical methods of spectra post-analytical procession are discussed. Basic characteristics of the automatic CCD-based UV spectrophotometer and special software implementing the developed method are described. The results of the trials of the developed method and software are analyzed: the error of determination for Oxiphore® concentration in water solutions of the isolated substance and singlecomponent food supplements did not exceed 15% (average error was 7…10%).

  2. Brain Basics

    Medline Plus

    Full Text Available ... PDF, 10 pages) Introduction Watch the Brain Basics video Welcome. Brain Basics provides information on how the brain works, how mental illnesses are disorders of the brain, and ongoing research that helps ...

  3. Brain Basics

    Medline Plus

    Full Text Available ... The basic structure of the brain How different parts of the brain communicate and work with each ... of conducting messages. A neuron has three basic parts: Cell body which includes the nucleus, cytoplasm, and ...

  4. Brain Basics

    Medline Plus

    Full Text Available ... Neurons & Neural Circuits Neurons are the basic working unit of the brain and nervous system. These cells ... A nerve cell that is the basic, working unit of the brain and nervous system, which processes ...

  5. Brain Basics

    Medline Plus

    Full Text Available ... as depression. The Growing Brain Inside the Brain: Neurons & Neural Circuits Neurons are the basic working unit of the brain ... specialized for the function of conducting messages. A neuron has three basic parts: Cell body which includes ...

  6. Brain Basics

    Medline Plus

    Full Text Available ... in Real Life Brain Research Glossary Brain Basics (PDF, 10 pages) Introduction Watch the Brain Basics video ... and epigenetic changes can be passed on to future generations. Further understanding of genes and epigenetics may ...

  7. Brain Basics

    Medline Plus

    Full Text Available ... Mental Illnesses Clinical Trials Outreach Research Priorities Funding Labs at NIMH News & Events About Us Home > Health & Education > Educational Resources Brain Basics Introduction The Growing Brain The Working Brain Brain Basics in Real Life Brain Research Glossary Brain Basics (PDF, 10 pages) ...

  8. Self-consistent simulations of a von Kármán type dynamo in a spherical domain with metallic walls.

    Science.gov (United States)

    Guervilly, Céline; Brummell, Nicholas H

    2012-10-01

    We have performed numerical simulations of boundary-driven dynamos using a three-dimensional nonlinear magnetohydrodynamical model in a spherical shell geometry. A conducting fluid of magnetic Prandtl number Pm=0.01 is driven into motion by the counter-rotation of the two hemispheric walls. The resulting flow is of von Kármán type, consisting of a layer of zonal velocity close to the outer wall and a secondary meridional circulation. Above a certain forcing threshold, the mean flow is unstable to non-axisymmetric motions within an equatorial belt. For fixed forcing above this threshold, we have studied the dynamo properties of this flow. The presence of a conducting outer wall is essential to the existence of a dynamo at these parameters. We have therefore studied the effect of changing the material parameters of the wall (magnetic permeability, electrical conductivity, and thickness) on the dynamo. In common with previous studies, we find that dynamos are obtained only when either the conductivity or the permeability is sufficiently large. However, we find that the effect of these two parameters on the dynamo process are different and can even compete to the detriment of the dynamo. Our self-consistent approach allow us to analyze in detail the dynamo feedback loop. The dynamos we obtain are typically dominated by an axisymmetric toroidal magnetic field and an axial dipole component. We show that the ability of the outer shear layer to produce a strong toroidal field depends critically on the presence of a conducting outer wall, which shields the fluid from the vacuum outside. The generation of the axisymmetric poloidal field, on the other hand, occurs in the equatorial belt and does not depend on the wall properties.

  9. Self-consistent random phase approximation - application to systems of strongly correlated fermions; Approximation des phases aleatoires self-consistante - applications a des systemes de fermions fortement correles

    Energy Technology Data Exchange (ETDEWEB)

    Jemai, M

    2004-07-01

    In the present thesis we have applied the self consistent random phase approximation (SCRPA) to the Hubbard model with a small number of sites (a chain of 2, 4, 6,... sites). Earlier SCRPA had produced very good results in other models like the pairing model of Richardson. It was therefore interesting to see what kind of results the method is able to produce in the case of a more complex model like the Hubbard model. To our great satisfaction the case of two sites with two electrons (half-filling) is solved exactly by the SCRPA. This may seem a little trivial but the fact is that other respectable approximations like 'GW' or the approach with the Gutzwiller wave function yield results still far from exact. With this promising starting point, the case of 6 sites at half filling was considered next. For that case, evidently, SCRPA does not any longer give exact results. However, they are still excellent for a wide range of values of the coupling constant U, covering for instance the phase transition region towards a state with non zero magnetisation. We consider this as a good success of the theory. Non the less the case of 4 sites (a plaquette), as indeed all cases with 4n sites at half filling, turned out to have a problem because of degeneracies at the Hartree Fock level. A generalisation of the present method, including in addition to the pairs, quadruples of Fermions operators (called second RPA) is proposed to also include exactly the plaquette case in our approach. This is therefore a very interesting perspective of the present work. (author)

  10. Spectrophotometric Determination of Ceftriaxone Using 4-Dimethylaminobenzaldehyde

    Directory of Open Access Journals (Sweden)

    F.M.A. Rind*1, , , , , , and

    2008-06-01

    Full Text Available A new spectrophotometric method has been developed for the determination of the potent antibiotic ceftriaxone (CF by derivatization with 4-dimethylaminobenzaldehyde (DAB. The derivative indicated molar absorptivity of 5.3 x 103 L mol-1 cm-1 at λmax 397 nm and obeyed the Beer’s law within 20-100 µgmL-1. The color reaction was highly stable and did not show any change in absorbance up to 24 h. The method was successfully applied for the determination of CF from various pharmaceutical preparations available in local market. The amounts of CF found in various pharmaceutical preparations were within 237.4-990 mg ampoule-1 with standard deviation (SD ± 0.0004-0.044 (n=3 respectively.

  11. Reanalysis of Uranus' cloud scattering properties from IRTF/SpeX observations using a self-consistent scattering cloud retrieval scheme

    Science.gov (United States)

    Irwin, P. G. J.; Tice, D. S.; Fletcher, L. N.; Barstow, J. K.; Teanby, N. A.; Orton, G. S.; Davis, G. R.

    2015-04-01

    We have developed a new retrieval approach to modelling near-infrared spectra of Uranus that represents a significant improvement over previous modelling methods. We reanalysed IRTF/SpeX observations of Uranus observed in 2009 covering the wavelength range 0.8-1.8 μm and reported by Tice et al. (Tice, D.S., Irwin, P.G.J., Fletcher, L.N., Teanby, N.A., Hurley, J., Orton, G.S., Davis, G.R. [2013]. Icarus 223, 684-698). By retrieving the imaginary refractive index spectra of cloud particles we are able to consistently define the real part of the refractive index spectra, through a Kramers-Kronig analysis, and thus determine self-consistent extinction cross-section, single-scattering and phase-function spectra for the clouds and hazes in Uranus' atmosphere. We tested two different cloud-modelling schemes used in conjunction with the temperature/methane profile of Baines et al. (Baines, K.H., Mickelson, M.E., Larson, L.E., Ferguson, D.W. [1995]. Icarus 114, 328-340), a reanalysis of the Voyager-2 radio-occultation observations performed by Sromovsky, Fry and Kim (Sromovsky, L.A., Fry, P.M., Kim, J.H. [2011]. Icarus 215, 292-312), and a recent determination from Spitzer (Orton, G.S., Fletcher, L.N., Moses, J.I., Mainzer, A.K., Hines, D., Hammel, H.B., Martin-Torres, F.J., Burgdorf, M., Merlet, C., Line, M.R. [2014]. Icarus 243, 494-513). We find that both cloud-modelling schemes represent the observed centre-of-disc spectrum of Uranus well, and both require similar cloud scattering properties of the main cloud residing at ∼2 bars. However, a modified version of the Sromovsky, Fry and Kim (2011) model, with revised spectral properties of the lowest cloud layer, fits slightly better at shorter wavelengths and is more consistent with the expected vertical position of Uranus' methane cloud. We find that the bulk of the reflected radiance from Uranus arises from a thick cloud at approximately the 2 bar level, composed of particles that are significantly more absorbing at

  12. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

    Science.gov (United States)

    Maupin, C Mark; Aradi, Bálint; Voth, Gregory A

    2010-05-27

    The self-consistent charge density functional tight binding (SCC-DFTB) method is a relatively new approximate electronic structure method that is increasingly used to study biologically relevant systems in aqueous environments. There have been several gas phase cluster calculations that indicate, in some instances, an ability to predict geometries, energies, and vibrational frequencies in reasonable agreement with high level ab initio calculations. However, to date, there has been little validation of the method for bulk water properties, and no validation for the properties of the hydrated excess proton in water. Presented here is a detailed SCC-DFTB analysis of the latter two systems. This work focuses on the ability of the original SCC-DFTB method, and a modified version that includes a hydrogen bonding damping function (HBD-SCC-DFTB), to describe the structural, energetic, and dynamical nature of these aqueous systems. The SCC-DFTB and HBD-SCC-DFTB results are compared to experimental data and Car-Parrinello molecular dynamics (CPMD) simulations using the HCTH/120 gradient-corrected exchange-correlation energy functional. All simulations for these systems contained 128 water molecules, plus one additional proton in the case of the excess proton system, and were carried out in a periodic simulation box with Ewald long-range electrostatics. The liquid water structure for the original SCC-DFTB is shown to poorly reproduce bulk water properties, while the HBD-SCC-DFTB somewhat more closely represents bulk water due to an improved ability to describe hydrogen bonding energies. Both SCC-DFTB methods are found to underestimate the water dimer interaction energy, resulting in a low heat of vaporization and a significantly elevated water oxygen diffusion coefficient as compared to experiment. The addition of an excess hydrated proton to the bulk water resulted in the Zundel cation (H(5)O(2)(+)) stabilized species being the stable form of the charge defect, which

  13. Basic electrotechnology

    CERN Document Server

    Ashen, R A

    2013-01-01

    BASIC Electrotechnology discusses the applications of Beginner's All-purpose Symbolic Instruction Code (BASIC) in engineering, particularly in solving electrotechnology-related problems. The book is comprised of six chapters that cover several topics relevant to BASIC and electrotechnology. Chapter 1 provides an introduction to BASIC, and Chapter 2 talks about the use of complex numbers in a.c. circuit analysis. Chapter 3 covers linear circuit analysis with d.c. and sinusoidal a.c. supplies. The book also discusses the elementary magnetic circuit theory. The theory and performance of two windi

  14. Spectrophotometric assay of catalase with perborate as substrate

    Energy Technology Data Exchange (ETDEWEB)

    Thomson, J.F.; Nance, S.L.; Tollaksen, S.L.

    1978-01-01

    A spectrophotometric assay for catalase has been developed in which sodium perborate, rather than hydrogen peroxide, is used as the substrate. The method is convenient, rapid, and readily adapted to the measurement of catalase in subcellular fractions.

  15. Basic Warehousing.

    Science.gov (United States)

    Marine Corps Inst., Washington, DC.

    Developed as part of the Marine Corps Institute (MCI) correspondence training program, this course on basic warehousing is designed to provide Marines with Military Occupation Speciality 3051 in the rank of private through corporal with instruction in those basic principles, methods, and procedures that can be applied to any warehousing or storage…

  16. Brain Basics

    Medline Plus

    Full Text Available ... pituitary-adrenal (HPA) axis. Brain Basics in Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah ... axis —A brain-body circuit which plays a critical role in the body's response to stress. impulse — ...

  17. Body Basics

    Science.gov (United States)

    ... Safe Videos for Educators Search English Español About Body Basics KidsHealth / For Parents / About Body Basics Print Remember the biology class you had ... do, lots of new knowledge about how the body works helps us to understand it now better ...

  18. Anesthesia Basics

    Science.gov (United States)

    ... Help? Talking to Your Parents - or Other Adults Anesthesia Basics KidsHealth > For Teens > Anesthesia Basics Print A ... español Conceptos básicos sobre la anestesia What Is Anesthesia? No doubt about it, getting an operation can ...

  19. Brain Basics

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    Full Text Available ... pituitary-adrenal (HPA) axis. Brain Basics in Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah ... having trouble coping with the stresses in her life. She began to think of suicide because she ...

  20. Spectrophotometric Determination of Selenium Through Triiodide Anion.

    Science.gov (United States)

    Bizerea-Spiridon, Otilia; Nartita, Radu; Rogobete, Alexandru F; Negrea, Adina; Stroescu, Ramona; Bizerea, Teofana O; Ilie, Constantin; Marginean, Otilia

    2017-05-01

    Selenium is a chemical element found in the human body that plays a crucial role in its regulation. Depending on the concentration, it may have beneficial or have toxic effects. Selenium is incorporated as selenocysteine amino acid residue in selenoproteins which play an important role in many biological functions: anti-oxidant defense, regulation of the immune function and of the inflammatory response, metabolism of thyroid hormones, functioning of the central nervous system, biosynthesis of DNA and RNA, fertility, and reproduction. Excess selenium, altough less common than selenium deficiency, has equally important negative effects. Given the importance of selenium quantification in various samples, the study proposes a simple and direct spectrophotometric determination of selenium using triiodide anions. The method is based on the oxidation of iodide in acidic medium by selenium (IV) contained in the sample, to form elemental iodine which, in turn, reacts with the excess iodide to form the triiodide anions, the most stable soluble species in aqueous solution. Triiodide is colored from yellow to brown, depending on the concentration. The coloured compound has maximum absorbance at specific wavelengths and thus, the stage of interaction with a chromogenic agent is eliminated. Due to the sensitivity of the reaction, the detection limit of triiodide, and therefore selenium, is extended toward lower values. The optimal conditions for the measurements were established: λ = 290 nm, pH = 1.0 - 1.5, reaction time = 15 minutes. Two areas of selenium detection were determined from the samples: 0.025 - 0.100 ppm, and 0.1 - 4.0 ppm. The detection limit of selenium was lowered at 0.100 ppm and even at 0.025 ppm, which significantly improves the sensitivity of the determination. Types of samples were specified which are suitable for analysis using the proposed method and explained why, in case of biological fluids, it must be used only accompanied by an adequate digestion

  1. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

    Science.gov (United States)

    Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

    2013-02-19

    Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of

  2. Basic hydraulics

    CERN Document Server

    Smith, P D

    1982-01-01

    BASIC Hydraulics aims to help students both to become proficient in the BASIC programming language by actually using the language in an important field of engineering and to use computing as a means of mastering the subject of hydraulics. The book begins with a summary of the technique of computing in BASIC together with comments and listing of the main commands and statements. Subsequent chapters introduce the fundamental concepts and appropriate governing equations. Topics covered include principles of fluid mechanics; flow in pipes, pipe networks and open channels; hydraulic machinery;

  3. Ultraviolet spectrophotometric determination of tantalum with pyrogallol

    Science.gov (United States)

    Dinnin, J.I.

    1953-01-01

    In a search for a more rapid method for the determination of tantalum in rocks and minerals, an intensive study was made of the tantalum-pyrogallol reaction recommended by Platanov and Krivoshlikov, and a better modified spectrophotometric procedure is given. The improved method consists in measuring the absorbancy of the tantalum-pyrogallol complex at 325 m?? in 4N hydrochloric acid and a fixed concentration (0.0175M) of ammonium oxalate. Beer's law is followed for the concentration range up to 40 ?? per ml. Sensitivity in terms of molar absorbancy index is 4775. Most interferences are additive in character and readily correctable. Separations or major corrections are required in the presence of significant amounts of molybdenum, tungsten, antimony, and uranium. The method has been successfully applied to three ores previously analyzed by gravimetric techniques. The method affords greater speed, sensitivity, and reproducibility in the determination of tantalum in rocks and minerals. A more reliable technique for preparing standard solutions of tantalum has been developed.

  4. Reliability and accuracy of Crystaleye spectrophotometric system.

    Science.gov (United States)

    Chen, Li; Tan, Jian Guo; Zhou, Jian Feng; Yang, Xu; Du, Yang; Wang, Fang Ping

    2010-01-01

    to develop an in vitro shade-measuring model to evaluate the reliability and accuracy of the Crystaleye spectrophotometric system, a newly developed spectrophotometer. four shade guides, VITA Classical, VITA 3D-Master, Chromascop and Vintage Halo NCC, were measured with the Crystaleye spectrophotometer in a standardised model, ten times for 107 shade tabs. The shade-matching results and the CIE L*a*b* values of the cervical, body and incisal regions for each measurement were automatically analysed using the supporting software. Reliability and accuracy were calculated for each shade tab both in percentage and in colour difference (ΔE). Difference was analysed by one-way ANOVA in the cervical, body and incisal regions. range of reliability was 88.81% to 98.97% and 0.13 to 0.24 ΔE units, and that of accuracy was 44.05% to 91.25% and 1.03 to 1.89 ΔE units. Significant differences in reliability and accuracy were found between the body region and the cervical and incisal regions. Comparisons made among regions and shade guides revealed that evaluation in ΔE was prone to disclose the differences. measurements with the Crystaleye spectrophotometer had similar, high reliability in different shade guides and regions, indicating predictable repeated measurements. Accuracy in the body region was high and less variable compared with the cervical and incisal regions.

  5. Spectrophotometric Examination of Rough Print Surfaces

    Directory of Open Access Journals (Sweden)

    Erzsébet Novotny

    2011-05-01

    Full Text Available The objective was to assess the impact of the surface texture of individual creative paper types (coated or patternedon the quality of printing and to identify to what extent the various creative paper types require specific types ofspectrophotometers. We used stereomicroscopic images to illustrate unprinted and printed surfaces of creative papertypes. Surface roughness was measured to obtain data on the unevenness of surfaces. Spectrophotometric tests wereused to select the most suitable spectrophotometer from meters with different illumination setup for testing anygiven print. For the purpose of testing, we used spectrophotometers which are commonly available generally used totest print products for colour accuracy. With the improvement of measuring geometries, illumination setup, colourmeasurement becomes more and more capable of producing reliable results unaffected by surface textures. Our testshave proved this fact by showing that the GretagMacbeth Spectrolino with annular illumination is less sensitive tosurface texture than the X-Rite Spetrodensitometer and the Techkon SpetroDens with directional illumination. Furthertests have brought us to the conclusion that there is a difference even between the two devices with directionalillumination. While the X-Rite 530 Spectrodensitometer is more suitable for testing coated surfaces, the TechkonSpectroDens can come close to ΔE*ab values produced by the annular illuminated device for textured surfaces.

  6. Spectrophotometric Estimation of Sulfadoxine in Pharmaceutical Preparations

    Directory of Open Access Journals (Sweden)

    Sangita Sharma

    2010-01-01

    Full Text Available Four simple, sensitive, accurate and rapid visible spectrophotometric methods (A, B, C and D have been developed for the estimation of sulfadoxine in pharmaceutical preparations. They are based on the diazotization of sulfadoxine with sodium nitrite and hydrochloric acid followed by coupling with N-(1-naphthyl ethylenediamine dihydrochloride (Method A to form pink coloured chromogen, diphenylamine (Method B to form light pink coloured chromogen, chromotropic acid (in alkaline medium (Method C to form orange coloured chromogen, Resorcinol (in alkaline medium (Method D to form light orange coloured chromogen and exhibiting absorption maxima (λmax at 536 nm, 524 nm, 520 nm and 496 nm respectively. The coloured chromogens formed are stable for more than 2 h. Beer’s law was obeyed in the concentration range of 1.0 - 5.0 μg/mL in Method A , 5.0 - 25.0 μg/mL in Method B, 5.0 - 25.0 μg/mL in Method C and 4.0 - 8.0 μg/mL in Method D respectively. The results of the three analysis have been validated statistically and by recovery studies. The results obtained in the proposed methods are in good agreements with labeled amounts, when marketed pharmaceutical preparations are analyzed.

  7. Brain Basics

    Science.gov (United States)

    ... Events About Us Home > Health & Education > Educational Resources Brain Basics Introduction The Growing Brain The Working Brain ... to mental disorders, such as depression. The Growing Brain Inside the Brain: Neurons & Neural Circuits Neurons are ...

  8. Brain Basics

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    Full Text Available ... Events About Us Home > Health & Education > Educational Resources Brain Basics Introduction The Growing Brain The Working Brain ... to mental disorders, such as depression. The Growing Brain Inside the Brain: Neurons & Neural Circuits Neurons are ...

  9. Brain Basics

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    Full Text Available ... Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a ... brain. DNA —The "recipe of life," containing inherited genetic information that helps to define physical and some ...

  10. Brain Basics

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    Full Text Available ... go awry, leading to mental illnesses. Brain Basics will introduce you to some of this science, such ... released it increases the chance that the neuron will fire. This enhances the electrical flow among brain ...

  11. Brain Basics

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    Full Text Available ... effectively coordinate the billions of cells in the body, the results can affect many aspects of life. ... messages. A neuron has three basic parts: Cell body which includes the nucleus, cytoplasm, and cell organelles. ...

  12. Brain Basics

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    Full Text Available ... Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle- ... symptoms and family medical history. Epigenetic changes from stress or early-life experiences may have made it ...

  13. Brain Basics

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    Full Text Available ... Brain Basics will introduce you to some of this science, such as: How the brain develops How ... cell, and responds to signals from the environment; this all helps the cell maintain its balance with ...

  14. Brain Basics

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    Full Text Available ... and the environment affect the brain The basic structure of the brain How different parts of the ... for the cell to work properly including small structures called cell organelles. Dendrites branch off from the ...

  15. Brain Basics

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    Full Text Available ... Opportunities & Announcements Funding Strategy for Grants Application Process Managing Grants Clinical Research Training Labs at NIMH Labs ... normal brain development and function can go awry, leading to mental illnesses. Brain Basics will introduce you ...

  16. Brain Basics

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    Full Text Available ... the anatomy, physiology, and chemistry of the nervous system. When the brain cannot effectively coordinate the billions ... basic working unit of the brain and nervous system. These cells are highly specialized for the function ...

  17. Brain Basics

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    Full Text Available ... normal brain development and function can go awry, leading to mental illnesses. Brain Basics will introduce you ... of DNA. Sometimes this copying process is imperfect, leading to a gene mutation that causes the gene ...

  18. Basic Finance

    Science.gov (United States)

    Vittek, J. F.

    1972-01-01

    A discussion of the basic measures of corporate financial strength, and the sources of the information is reported. Considered are: balance sheet, income statement, funds and cash flow, and financial ratios.

  19. Brain Basics

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    Full Text Available ... Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a ... blues" from time to time. In contrast, major depression is a serious disorder that lasts for weeks. ...

  20. Brain Basics

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    Full Text Available ... Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a ... in her life. She began to think of suicide because she felt like things weren't going ...

  1. Brain Basics

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    Full Text Available ... in the anatomy, physiology, and chemistry of the nervous system. When the brain cannot effectively coordinate the billions ... the basic working unit of the brain and nervous system. These cells are highly specialized for the function ...

  2. Insulin Basics

    Science.gov (United States)

    ... Text Size: A A A Listen En Español Insulin Basics There are different types of insulin depending ... you may be experiencing a reaction. Types of Insulin Rapid-acting insulin , begins to work about 15 ...

  3. Brain Basics

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    Full Text Available ... Brain Basics provides information on how the brain works, how mental illnesses are disorders of the brain, ... learning more about how the brain grows and works in healthy people, and how normal brain development ...

  4. Brain Basics

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    Full Text Available ... network of neurons and their interconnections. neuron —A nerve cell that is the basic, working unit of the brain and nervous system, which processes and transmits information. neurotransmitter —A chemical ...

  5. Brain Basics

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    Full Text Available ... as: How the brain develops How genes and the environment affect the brain The basic structure of the ... leaves the cell, and responds to signals from the environment; this all helps the cell maintain its balance ...

  6. Brain Basics

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    Full Text Available ... Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle- ... and her husband questions about Sarah's symptoms and family medical history. Epigenetic changes from stress or early- ...

  7. Brain Basics

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    Full Text Available ... science, such as: How the brain develops How genes and the environment affect the brain The basic ... that with brain development in people mental disorders. Genes and environmental cues both help to direct this ...

  8. Brain Basics

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    Full Text Available ... depression. The Growing Brain Inside the Brain: Neurons & Neural Circuits Neurons are the basic working unit of ... but sometimes give rise to disabilities or diseases. neural circuit —A network of neurons and their interconnections. ...

  9. Brain Basics

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    Full Text Available ... Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle- ... unit of the brain and nervous system, which processes and transmits information. neurotransmitter —A chemical produced by ...

  10. Brain Basics

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    Full Text Available ... How the brain develops How genes and the environment affect the brain The basic structure of the ... inside contents of the cell from its surrounding environment and controls what enters and leaves the cell, ...

  11. Brain Basics

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    Full Text Available ... Mental Illnesses Clinical Trials Outreach Outreach Home Stakeholder Engagement Outreach Partnership Program Alliance for Research Progress Coalition ... Brain Basics provides information on how the brain works, how mental illnesses are disorders of the brain, ...

  12. Brain Basics

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    Full Text Available ... depression. The Growing Brain Inside the Brain: Neurons & Neural Circuits Neurons are the basic working unit of ... of contact for receiving impulses on a neuron, branching off from the cell body. dopamine —A neurotransmitter ...

  13. Brain Basics

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    Full Text Available ... Publications Help for Mental Illnesses Clinical Trials Outreach Research Priorities Funding Labs at NIMH News & Events About Us Home > Health & Education > Educational Resources Brain Basics Introduction The Growing Brain The ...

  14. Brain Basics

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    Full Text Available ... all. She was happily married and successful in business. Then, after a serious setback at work, she ... A nerve cell that is the basic, working unit of the brain and nervous system, which processes ...

  15. Brain Basics

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    Full Text Available ... Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle- ... than ever before. Brain Imaging Using brain imaging technologies such as magnetic resonance imaging (MRI), which uses ...

  16. Blood Basics

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    ... Patient Group Links Advocacy Toolkit Home For Patients Blood Basics Blood is a specialized body fluid. It ... about nine pints. Jump To: The Components of Blood and Their Importance Many people have undergone blood ...

  17. Spectrophotometric and theoretical studies of the protonation of Allura Red AC and Ponceau 4R

    Science.gov (United States)

    Bevziuk, Kateryna; Chebotarev, Alexander; Snigur, Denys; Bazel, Yaroslav; Fizer, Maksym; Sidey, Vasyl

    2017-09-01

    The acid-base properties of Allura Red AC and Ponceau 4R azo dyes were investigated by spectrophotometric, potentiometric and tristimulus colourimetry methods. Ionization constants of the functional groups were also found in aqueous solutions of the dyes. It was discovered that the wavelength of the maximum light absorption of Allura Red AC and Ponceau 4R solutions does not change significantly over a wide pH range. As a result, spectrophotometric methods yield little information for assessing the acid-base properties of the dyes. It was shown with a help of the tristimulus colourimetry method that it is possible to determine the ionization constants of the functional groups of the dyes even when there is significant overlap of the absorption bands of the acid-base forms. The basic spectrophotometric characteristics of the main forms of Allura Red AC and Ponceau 4R in water and organic solvents were calculated. The molar absorbance coefficients of azo forms were shown to increase as the dielectric permittivity of the solvent increases. It was determined that in aqueous solution the dyes exist in the azo form over a wide range of acidity - pH 2-12 for Allura Red AC (λmax = 505 nm; ελ = 3.1·104 dm3 mol-1 cm-1) and 1-13 for Ponceau 4R (λmax = 510 nm; ελ = 1.7·10-4 dm3 mol-1 cm-1). The most probable protonation/deprotonation schemes were theoretically determined for Allura Red AC and Ponceau 4R using DFT calculations.

  18. Basic electronics

    CERN Document Server

    Holbrook, Harold D

    1971-01-01

    Basic Electronics is an elementary text designed for basic instruction in electricity and electronics. It gives emphasis on electronic emission and the vacuum tube and shows transistor circuits in parallel with electron tube circuits. This book also demonstrates how the transistor merely replaces the tube, with proper change of circuit constants as required. Many problems are presented at the end of each chapter. This book is comprised of 17 chapters and opens with an overview of electron theory, followed by a discussion on resistance, inductance, and capacitance, along with their effects on t

  19. Brain Basics

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    Full Text Available ... a major mood circuit called the hypothalamic-pituitary-adrenal (HPA) axis. Brain Basics in Real Life Brain ... in creating and filing new memories. hypothalmic-pituitary-adrenal (HPA) axis —A brain-body circuit which plays ...

  20. Brain Basics

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    Full Text Available ... will fire. This enhances the electrical flow among brain cells required for normal function and plays an important ... of neurons and their interconnections. neuron —A nerve cell that is the basic, working unit of the brain and nervous system, which processes and transmits information. ...

  1. Brain Basics

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    Full Text Available ... all. She was happily married and successful in business. Then, after a serious setback at work, she ... basic, working unit of the brain and nervous system, which processes and transmits information. neurotransmitter —A chemical produced by neurons that carries ...

  2. Brain Basics

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    Full Text Available ... Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a ... MSC 9663 Bethesda, MD 20892-9663 Follow Us Facebook Twitter YouTube Google Plus NIMH Newsletter NIMH RSS ...

  3. Ethanol Basics

    Energy Technology Data Exchange (ETDEWEB)

    None

    2015-01-30

    Ethanol is a widely-used, domestically-produced renewable fuel made from corn and other plant materials. More than 96% of gasoline sold in the United States contains ethanol. Learn more about this alternative fuel in the Ethanol Basics Fact Sheet, produced by the U.S. Department of Energy's Clean Cities program.

  4. Brain Basics

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    Full Text Available ... Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle-aged woman who seemed to have it all. She was happily married and successful in business. Then, after a serious setback at work, she ...

  5. Brain Basics

    Medline Plus

    Full Text Available ... These circuits control specific body functions such as sleep and speech. The brain continues maturing well into a person's early 20s. ... Basics in Real Life—How Depression affects the Brain Meet Sarah ... had problems getting to sleep and generally felt tired, listless, and had no ...

  6. Brain Basics

    Medline Plus

    Full Text Available ... including autism , obsessive compulsive disorder (OCD) , schizophrenia , and depression . Brain Regions Just as many neurons working together form ... Real Life Brain Basics in Real Life—How Depression affects the Brain Meet Sarah Sarah is a middle-aged woman ...

  7. Brain Basics

    Medline Plus

    Full Text Available ... Join A Study News & Events News & Events Home Science News Events Multimedia Social Media Press Resources Newsletters NIMH News Feeds About Us About Us Home About the Director Advisory Boards and ... Basics will introduce you to some of this science, such as: How the brain develops How genes ...

  8. Brain Basics

    Medline Plus

    Full Text Available ... of cells in the body, the results can affect many aspects of life. Scientists are continually learning more about how the brain grows and works in healthy people, and how normal brain development and function can go awry, leading ... the environment affect the brain The basic structure of the brain ...

  9. Brain Basics

    Medline Plus

    Full Text Available ... Join A Study News & Events News & Events Home Science News Events Multimedia Social Media Press Resources Newsletters NIMH News Feeds About Us About Us Home About the Director Advisory Boards and Groups Strategic ... Basics will introduce you to some of this science, such as: How the brain develops How genes ...

  10. Brain Basics

    Medline Plus

    Full Text Available ... our physical surroundings but also factors that can affect our bodies, such as sleep, diet, or stress. These factors may act alone ... Life Brain Basics in Real Life—How Depression affects the Brain ... had problems getting to sleep and generally felt tired, listless, and had no ...

  11. Brain Basics

    Medline Plus

    Full Text Available ... basic working unit of the brain and nervous system. These cells are highly specialized for the function of conducting messages. ... specialized brain systems. We have many specialized brain systems that work ... research are listed below. Amygdala —The brain's "fear hub," which ...

  12. Brain Basics

    Medline Plus

    Full Text Available ... learning more about how the brain grows and works in healthy people, and how normal brain development and function can go awry, leading to mental illnesses. Brain Basics will introduce you to some of this science, such as: ... of the brain communicate and work with each other How changes in the brain ...

  13. Determination of Thiocyanate by Kinetic Spectrophotometric Flow Injection Analysis

    Directory of Open Access Journals (Sweden)

    Mohsen Keyvanfard

    2013-01-01

    Full Text Available A simple and rapid flow injection spectrophotometric method has been developed for the determination of amount of thiocyanate in wastewaters and well water samples. It is based on the reaction of thiocyanate in hydrochloric acid with janus green and bromate. Reaction was monitored spectrophotometrically by measuring janus green absorbance at λmax=554 nm. The calibration graph was linear over the range 0.02–1.0 μg mL−1 and the detection limit was 0.016 μg mL−1 (s/n=3. The throughput was 25 samples per hour.

  14. Determination of loratadine in pharmaceuticals by a spectrophotometric method

    Directory of Open Access Journals (Sweden)

    Pavalache Georgeta

    2015-06-01

    Full Text Available The spectrophotometric method for determination of loratadine using tetraiodomercurate has been applied in various pharmaceutical formulations. The results confirmed that recovery value is optimum and the method is valid, thus it can be used in quality control and evaluation of loratadine tablets, oral formulations of mixed composition, oral solutions, etc. The method is easy and simple to apply, does not require complicated equipment and spectrophotometric reading time is reduced, which allows a large number of analyzes in a relatively short time.

  15. The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

    Science.gov (United States)

    Schlosser, H.

    1981-01-01

    The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

  16. Albanian: Basic Course. Basic Situations.

    Science.gov (United States)

    Defense Language Inst., Monterey, CA.

    The purpose of this volume is to provide the student with a vehicle for reviewing the grammar and vocabulary of Lessons 1-120 of "Albanian: Basic Course," and, with practice and the help of new words and idioms, increasing his fluency and scope of expression. The volume contains eleven units, each unit describing a situation, which in turn is…

  17. Wavelet basics

    CERN Document Server

    Chan, Y T

    1995-01-01

    Since the study of wavelets is a relatively new area, much of the research coming from mathematicians, most of the literature uses terminology, concepts and proofs that may, at times, be difficult and intimidating for the engineer. Wavelet Basics has therefore been written as an introductory book for scientists and engineers. The mathematical presentation has been kept simple, the concepts being presented in elaborate detail in a terminology that engineers will find familiar. Difficult ideas are illustrated with examples which will also aid in the development of an intuitive insight. Chapter 1 reviews the basics of signal transformation and discusses the concepts of duals and frames. Chapter 2 introduces the wavelet transform, contrasts it with the short-time Fourier transform and clarifies the names of the different types of wavelet transforms. Chapter 3 links multiresolution analysis, orthonormal wavelets and the design of digital filters. Chapter 4 gives a tour d'horizon of topics of current interest: wave...

  18. New simple spectrophotometric assay of total carotenes in margarines

    NARCIS (Netherlands)

    Luterotti, S.; Bicanic, D.D.; Pozgaj, R.

    2006-01-01

    Direct and reliable spectrophotometric method for assaying total carotenes (TC) in margarines with the minimum of sample manipulation is proposed. For the first time saponification step used in determination of carotenes in margarines was omitted leading to a substantial cost saving and reduction of

  19. Development of a Visible Spectrophotometric Method for the ...

    African Journals Online (AJOL)

    Purpose: To develop and validate a simple visible spectrophotometric method for the quantitative determination of ganciclovir in bulk sample and dosage form. Method: The method was based on the diazo coupling reaction between diazotized ganciclovir and acidified p-dimethylaminobenzaldehyde. Various analytical ...

  20. Spectrophotometric Determination of Cilostazol in Tablet Dosage Form

    African Journals Online (AJOL)

    Erah

    Purpose: To develop simple, rapid and selective spectrophotometric methods for the determination of cilostazol in tablet dosage form. Methods: Cilostazol was dissolved in 50 % methanol and its absorbance was scanned by ultraviolet. (UV) spectrophotometry. Both linear regression equation and standard absorptivity were ...

  1. Spectrophotometric and theoretical studies on the determination of ...

    African Journals Online (AJOL)

    Purpose: To develop a simple and cost effective spectrophotometric method for the determination of etilefrine hydrochloride (ET) in pharmaceutical formulations and human plasma. Methods: The method is based on extraction of ET into chloroform as ion-pair complexes with bromocresol green (BCG) and methyl orange ...

  2. Spectrophotometric Titration of a Mixture of Calcium and Magnesium.

    Science.gov (United States)

    Fulton, Robert; And Others

    1986-01-01

    Describes a spectrophotometric titration experiment which uses a manual titration spectrophotometer and manually operated buret, rather than special instrumentation. Identifies the equipment, materials, and procedures needed for the completion of the experiment. Recommends the use of this experiment in introductory quantitative analysis…

  3. NEW SPECTROPHOTOMETRIC METHOD WITH KMnO 4 FOR ...

    African Journals Online (AJOL)

    The new method, an instrument-based and simple experimental procedure involves the reaction of the hypochlorite with arsenious oxide (As2O3) (pH 6.5) followed by the coupled reaction of residual As2O3 with permanganate at acidic pH. A titration procedure is described and spectrophotometric method is designed using ...

  4. A sensitive spectrophotometric determination of nitrogen dioxide in ...

    African Journals Online (AJOL)

    In the present investigation, a simple and sensitive spectrophotometric method for the determination of nitrogen dioxide in various environmental samples is described. Nitrogen dioxide in air was fixed as nitrite ion in alkaline sodium arsenite absorbing solution. The nitrite formed was diazotized with paminoacetophenone in ...

  5. Eliminating amino acid interference during spectrophotometric NH4+ analysis

    NARCIS (Netherlands)

    Ros, G.H.; Leeuwen, van A.G.; Temminghoff, E.J.M.

    2011-01-01

    Amino acids can interfere with NH4+ in spectrophotometric NH4+ determination hampering accurate quantification of the fate of NH4+ and dissolved organic N in soils. Serious interference has been reported for soils rich in organic matter, and for soils that have been fumigated, oven-dried or

  6. Spectrophotometric determination of procainamide by the method of ...

    African Journals Online (AJOL)

    Spectrophotometric method of analysis of procainamide in its pharmaceutical dosage form by charge-transfer complexation using chloranilic acid was investigated. This investigation was designed to show that charge-transfer complexation can be a sensitive and accurate technique of assaying procainamide when ...

  7. Spectrophotometric assay of catalase with perborate as substrate

    Energy Technology Data Exchange (ETDEWEB)

    Thomson, J.R.; Nance, S.L.; Tollaksen, S.L.

    1978-01-01

    A spectrophotometric assay for catalase in mouse liver fractions has been developed in which sodium perborate, rather than hydrogen peroxide, is used as the substrate. The method is convenient, rapid, and readily adapted to the measurement of catalase in subcellular fractions.

  8. Development of a Visible Spectrophotometric Method for the ...

    African Journals Online (AJOL)

    Abstract. Purpose: To develop and validate a simple visible spectrophotometric method for the quantitative determination of ... reliable alternative to the official method for the routine analysis of ganciclovir in bulk and dosage forms. Keywords: Ganciclovir .... absorbance reading was taken at 404 nm with methanol as blank.

  9. A Novel Derivatization Ultraviolet Spectrophotometric Method for the ...

    African Journals Online (AJOL)

    Purpose: To develop a novel ultraviolet (UV)–spectrophotometric method for the determination of dihydroartemisinin (DHA) in tablets using ... The method used for analysis was validated and a linear calibration curve constructed in the .... methanol and absorbance reading taken at 290 nm. The test was also carried out in ...

  10. Spectrophotometric determination of pizotefin maleate in pure form ...

    African Journals Online (AJOL)

    Two simple, quick and sensitive methods were described for the spectrophotometric determination of pizotefin maleate (PZT) either in pure form or pharmaceutical form (tablets). The methods were based on the reaction of pizotefin maleate as 'n' electron donor with chloranilic acid (p-CLA) and 7,7,8 ...

  11. A new spectrophotometric method for determination of residual ...

    African Journals Online (AJOL)

    2011-12-22

    Dec 22, 2011 ... Commonly-used techniques for quantification of the polycation, such as colloidal and potentiometric titration as well as 1H. NMR, have poor sensitivity and detection limits. This paper describes a more sensitive UV spectrophotometric method for quantitative determination of residual polyDADMAC in treated ...

  12. Basic electronics

    CERN Document Server

    Tayal, DC

    2010-01-01

    The second edition of this book incorporates the comments and suggestions of my friends and students who have critically studied the first edition. In this edition the changes and additions have been made and subject matter has been rearranged at some places. The purpose of this text is to provide a comprehensive and up-to-date study of the principles of operation of solid state devices, their basic circuits and application of these circuits to various electronic systems, so that it can serve as a standard text not only for universities and colleges but also for technical institutes. This book

  13. Regression Basics

    CERN Document Server

    Kahane, Leo H

    2007-01-01

    Using a friendly, nontechnical approach, the Second Edition of Regression Basics introduces readers to the fundamentals of regression. Accessible to anyone with an introductory statistics background, this book builds from a simple two-variable model to a model of greater complexity. Author Leo H. Kahane weaves four engaging examples throughout the text to illustrate not only the techniques of regression but also how this empirical tool can be applied in creative ways to consider a broad array of topics. New to the Second Edition Offers greater coverage of simple panel-data estimation:

  14. Inflation Basics

    Energy Technology Data Exchange (ETDEWEB)

    Green, Dan [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

    2014-03-01

    inflation since metrical fluctuations, both scalar and tensor, are also produced in inflationary models. Thus, the time appears to be appropriate for a very basic and simple exposition of the inflationary model written from a particle physics perspective. Only the simplest scalar model will be explored because it is easy to understand and contains all the basic elements of the inflationary model.

  15. Extractive Spectrophotometric Methods for the Determination of Rosuvastatin Calcium in Pure Form and in Pharmaceutical Formulations by Using Safranin O and Methylene blue

    Directory of Open Access Journals (Sweden)

    Marothu Vamsi Krishna

    2007-01-01

    Full Text Available Two simple extractive Spectrophotometric methods are described for the determination of rosuvastatin calcium (RST in pure form and in pharmaceutical formulations. These methods are based on the formation of ion association complexes of the RST with basic dyes safranin O (Method A and methylene blue (Method B in basic buffer of pH 9.8 followed by their extraction in chloroform. The absorbance of the chloroform layer for each method was measured at its appropriate λmax against the reagent blank. These methods have been statistically evaluated and are found to be precise and accurate.

  16. Massively parallel self-consistent-field calculations

    Energy Technology Data Exchange (ETDEWEB)

    Tilson, J.L.

    1994-10-29

    The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author`s work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium.

  17. Method development for arsenic analysis by modification in spectrophotometric technique

    Directory of Open Access Journals (Sweden)

    M. A. Tahir

    2012-01-01

    Full Text Available Arsenic is a non-metallic constituent, present naturally in groundwater due to some minerals and rocks. Arsenic is not geologically uncommon and occurs in natural water as arsenate and arsenite. Additionally, arsenic may occur from industrial discharges or insecticide application. World Health Organization (WHO and Pakistan Standard Quality Control Authority have recommended a permissible limit of 10 ppb for arsenic in drinking water. Arsenic at lower concentrations can be determined in water by using high tech instruments like the Atomic Absorption Spectrometer (hydride generation. Because arsenic concentration at low limits of 1 ppb can not be determined easily with simple spectrophotometric technique, the spectrophotometric technique using silver diethyldithiocarbamate was modified to achieve better results, up to the extent of 1 ppb arsenic concentration.

  18. Spectrophotometric assessment of nuclear proteins: a preliminary study

    Directory of Open Access Journals (Sweden)

    A Ubiali

    2009-06-01

    Full Text Available Qualitative evaluation of protein content in formalin fixed, paraffin-embedded tissues is usually performed by means of cytofluorimetric analysis. On the other hand, several studies underline the opportunity to measure the concentration of nuclear proteins, which is often accomplished by using complex techniques and instrumentation. In the present work, we suggest a new application for the spectrophotometric evaluation of protein content on extracted and isolated nuclei, based on EDTA treatment of specimens and chemical extraction of proteins, followed by direct spectrophotometric measurement at UV wavelengths. We also demonstrate how this parameter correlates with other diagnostic factors, such as the proliferation index (MIB-1 and the DNA content (ploidy of cells. This method is simple and effective, yet less expensive than other protein quantitation protocols.

  19. Spectrophotometric and Refractometric Determination of Total Protein in Avian Plasma

    Directory of Open Access Journals (Sweden)

    Rodica Căpriță

    2013-10-01

    Full Text Available The aim of this study was to compare the total protein values obtained in heparin plasma of chickens by a spectrophotometric technique (biuret method, and the values obtained on the same day in the same samples by refractometry. The results obtained by refractometry (average value 2.638±0.153g% were higher than those obtained by the spectrophotometric method (average value 2.441±0.181g%. There was a low correlation (r = 0.6709 between the total protein values, determined with both methods. Protein is the major determinant of plasma refractive index, but glucose contributes too. The refractometric method is not recommended in chickens for the determination of total protein, because avian blood glucose concentration averages about twice than in mammalian blood.

  20. Economical spectrophotometric method for estimation of zaltoprofen in pharmaceutical formulations

    OpenAIRE

    Aher, Kiran B.; Bhavar, Girija B.; Joshi, Hemant P.; Chaudhari, Sanjay R.

    2011-01-01

    Aim: A simple, rapid, precise, and economical spectrophotometric method has been developed for quantitative analysis of zaltoprofen (ZLT) in pharmaceutical formulations. Materials and Methods: A mixture of methanol and water was used as a solvent. Initial stock solution of ZLT was prepared in methanol and subsequent dilution was done in water. The standard solution of ZLT in water showed two absorption maxima, one at 243.5 nm and another at 338.0 nm. Results: The drug obeyed Beer?Lambert's la...

  1. Spectrophotometric determination of yeast RNA with neutral red ...

    African Journals Online (AJOL)

    The interaction of neutral red (NR) with yeast RNA (yRNA) was studied by UV-Vis spectrophotometry to develop a simple spectrophotometric method for the determination yRNA. NR exhibited a maximum absorption peak at 528 nm in a Britton-Robinson (B-R) buffer solution of pH 4.0. After the addition of yRNA into NR ...

  2. Modeling of Sheet Metal Forming Based on Implicit Embedding of the Elasto-Plastic Self-Consistent Formulation in Shell Elements: Application to Cup Drawing of AA6022-T4

    Science.gov (United States)

    Zecevic, Milovan; Knezevic, Marko

    2017-05-01

    This article is concerned with multilevel simulations in sheet metal forming using a physically based polycrystalline homogenization model that takes into account microstructure and the directionality of deformation mechanisms acting at single-crystal level. The polycrystalline-level model is based on the elasto-plastic self-consistent (EPSC) homogenization of single-crystal behavior providing a constitutive response at each material point, within a boundary value problem solved using shell elements at the macro-level. A recently derived consistent tangent stiffness is adapted here to facilitate the coupling between EPSC and the implicit shell elements. The underlining EPSC model integrates a hardening law based on dislocation density, which is calibrated to predict anisotropic hardening, linear and nonlinear unloading, and the Bauschinger effect on the load reversal for AA6022-T4. To illustrate the potential of the coupled multilevel finite element elasto-plastic self-consistent (FE-EPSC) model, a simulation of cup drawing from an AA6022-T4 sheet is performed. Results and details of the approach are described in this article.

  3. Simultaneous derivative spectrophotometric analysis of doxylamine succinate, pyridoxine hydrochloride and folic Acid in combined dosage forms

    National Research Council Canada - National Science Library

    Pathak, A; Rajput, S J

    2008-01-01

    Two UV spectrophotometric methods have been developed, based on first derivative spectrophotometry for simultaneous estimation of doxylamine succinate, pyridoxine hydrochloride, and folic acid in tablet formulations...

  4. The role of solvent on selective hydrogenation of conjugated and isolated C dbnd C of Citral (3,7-dimethyl 2,6-octadienal) - a self-consistent reaction field study

    Science.gov (United States)

    Chatterjee, Abhijit; Chatterjee, Maya; Ikushima, Yutaka; Mizukami, Fujio

    2004-09-01

    Self-consistent reaction field study was performed to rationalize the selective formation of 3,7-dimethyloctanal by hydrogenation of citral (3,7-dimethyl 2,6-octadienal) exclusively in supercritical carbon dioxide medium. We have used density functional theory (DFT) to calculate and compare the reactivity of the atoms present in the reactant molecule for a range of solvent with variable dielectric constant. Solvent with low dielectric constant was found to be reducing the electrophilicity of the sites present and hence enhances the selectivity of an isolated and conjugated C dbnd C bond-breaking phenomenon. In contrast to that, solvents with high dielectric constant prefer to hydrogenate the conjugated C dbnd C. The geometric and electronic aspects were compared to propose a plausible explanation for the unprecedented selectivity observed in supercritical carbon dioxide medium.

  5. Torsion as a source of expansion in a Bianchi type-I universe in the self-consistent Einstein-Cartan theory of a perfect fluid with spin density

    Science.gov (United States)

    Bradas, James C.; Fennelly, Alphonsus J.; Smalley, Larry L.

    1987-01-01

    It is shown that a generalized (or 'power law') inflationary phase arises naturally and inevitably in a simple (Bianchi type-I) anisotropic cosmological model in the self-consistent Einstein-Cartan gravitation theory with the improved stress-energy-momentum tensor with the spin density of Ray and Smalley (1982, 1983). This is made explicit by an analytical solution of the field equations of motion of the fluid variables. The inflation is caused by the angular kinetic energy density due to spin. The model further elucidates the relationship between fluid vorticity, the angular velocity of the inertially dragged tetrads, and the precession of the principal axes of the shear ellipsoid. Shear is not effective in damping the inflation.

  6. Flow injection analysis of some oxidants using spectrophotometric detection

    Directory of Open Access Journals (Sweden)

    Ibrahim Z. AL-Zamil

    2015-09-01

    Full Text Available A spectrophotometric flow-injection method has been devised for the determination of nanomole quantities of some oxidants i.e. iodate, periodate, permanganate and hydrogen peroxide. The method is based on the oxidation of iron(II to iron(III and the measurement of the absorbance of the red iron(III–thiocyanate complex at 485 nm. The optimal oxidation pH and the linearity ranges of the calibration curves have been investigated. The analytical aspects of the method including the statistical evaluation of the results are discussed. The analysis of some authentic samples showed an average percentage recovery of 99%.

  7. Spectrophotometric determination of nicoumalone, acebutolol hydrochloride and procainamide hydrochloride.

    Science.gov (United States)

    Sastry, C S; Rao, T T; Sailaja, A

    1991-09-01

    A sensitive spectrophotometric method is described for the determination of nicoumalone (NIC), acebutolol hydrochloride (ACBH) or procainamide hydrochloride (PAH) either in pure form or in pharmaceutical formulations. The method is based on the oxidative coupling reaction through the involvement of an aromatic primary amino group (released through reduction in NIC or hydrolysis in ACBH or existing free in PAH) in the drug with 3-methyl-2-benzothiazolinone hydrazone hydrochloride (MBTH) in the presence of ferric chloride [Fe(III)]. The resulting chromophores are measured at 620 nm for NIC and ACBH and 580 nm for PAH. The concentration measurements are reproducible within a relative standard deviation of 1%.

  8. Interaction of diazepam with surfactants. Spectrophotometric and spectrofluorometric study

    Science.gov (United States)

    De La Guardia, M.; Rodilla, F.

    1986-03-01

    The interaction of diazepam with non-ionic, anionic and cationic surfactants has been studied spectrophotometrically and fluorometrically. It has been verified that the absorption spectrum of diazepam is not modified in micellar medium. However, a dramatic five-fold increase in fluorescence sensitivity is observed in the presence of sodium lauryl sulphate (SDS). The experimental conditions, temperature, pH and surfactant concentration have been optimized to improve the fluorometric determination of diazepam and a detection limit of 0,04 ppmhas been obtained.

  9. SPECTROPHOTOMETRIC ESTIMATION OF GEMFIBROZIL IN BULK AND PHARMACEUTICAL DOSAGE FORMS

    OpenAIRE

    Parikh Vikas C.; Karkhanis V.V

    2011-01-01

    A simple, sensitive and accurate UV spectrophotometric method has been developed for the determination of Gemfibrozil in bulk and pharmaceutical tablet dosage formulation. This method obeys Beer’s law in the concentration range of 30-90 µg/ml. with correlation coefficient of 0.9993 and exhibiting maximum absorption at 276 nm with apparent molar absorptivity of 0.1703 × 104 L mole-1 cm-1. The method is accurate and precise and is extended to pharmaceutical tablet dosage forms and there was no ...

  10. Simultaneous UV Spectrophotometric Estimation of Ambroxol Hydrochloride and Levocetirizine Dihydrochloride

    Science.gov (United States)

    Prabhu, S. Lakshmana; Shirwaikar, A. A.; Shirwaikar, Annie; Kumar, C. Dinesh; Kumar, G. Aravind

    2008-01-01

    A novel, simple, sensitive and rapid spectrophotometric method has been developed for simultaneous estimation of ambroxol hydrochloride and levocetirizine dihydrochloride. The method involved solving simultaneous equations based on measurement of absorbance at two wavelengths 242 nm and 231 nm, the γ max of ambroxol hydrochloride and levocetirizine dihydrochloride, respectively. Beer's law was obeyed in the concentration range 10–50 μg/ml and 8–24 μg/ml for ambroxol hydrochloride and levocetirizine dihydrochloride respectively. Results of the method were validated statistically and by recovery studies. PMID:20046721

  11. Utilization of spectrophotometric technique in noninvasive detection of hypoxemia impendence

    Science.gov (United States)

    Cysewska-Sobusiak, Anna

    1993-09-01

    The spectrophotometric technique used in pulse oximetry makes it possible to measure the oxygen saturation of arterial blood noninvasively and continuously. The accuracy of pulse oximeters tends to decrease during extreme hypoxemia, and so the lowest values of the oxygen saturation can not be evaluated with known error, as yet. Furthermore, it is mostly in this range that many undesirable influences interfere with the measurement reliability. Thus, it can be helpful to observe and analyze what factors and to what extent they affect the applied processing procedures. The author of this paper describes the main results of her studies with the focus on the performances of the device specially made for her research.

  12. The Rigorous Evaluation of Spectrophotometric Data to Obtain an Equilibrium Constant.

    Science.gov (United States)

    Long, John R.; Drago, Russell S.

    1982-01-01

    Most students do not know how to determine the equilibrium constant and estimate the error in it from spectrophotometric data that contain experimental errors. This "dry-lab" experiment describes a method that may be used to determine the "best-fit" value of the 1:1 equilibrium constant to spectrophotometric data. (Author/JN)

  13. A rapid spectrophotometric determination of persulfate anion in ISCO.

    Science.gov (United States)

    Liang, Chenju; Huang, Chiu-Fen; Mohanty, Nihar; Kurakalva, Rama Mohan

    2008-11-01

    Due to a gradual increase in the use of persulfate as an in situ chemical oxidation (ISCO) oxidant, a simple measurement of persulfate concentration is desirable to analyze persulfate distribution at designated time intervals on/off a site. Such a distribution helps evaluate efficacy of ISCO treatment at a site. This work proposes a spectrophotometric determination of persulfate based on modification of the iodometric titration method. The analysis of absorption spectra of a yellow color solution resulting from the reaction of persulfate and iodide in the presence of sodium bicarbonate reveals an absorbance at 352 nm, without significant interferences from the reagent matrix. The calibration graph was linear in the range of persulfate solution concentration of 0-70 mM at 352 nm. The proposed method is validated by the iodometric titration method. The solution pH was at near neutral and the presence of iron activator does not interfere with the absorption measurement. Also, analysis of persulfate in a groundwater sample using the proposed method indicates a good agreement with measurements by the titration method. This proposed spectrophotometric quantification of persulfate provides a simple and rapid method for evaluation of ISCO effectiveness at a remediation site.

  14. Spectrophotometric and spectrofluorimetric methods for determination of Racecadotril.

    Science.gov (United States)

    Ali, Nouruddin Wageih; Elghobashy, Mohammed Refaat; Mahmoud, Mohammed Gamal; Mohammed, Mohammed Abdelkawy

    2011-01-01

    Two accurate and sensitive spectrophotometric and spectrofluorimetric methods were developed for determination of Racecadotril. In the first method reduction of Fe3+ into Fe2+ in presence of o-phenanthroline by Racecadotril to form a stable orange-red ferroin chelate [Fe-(Phen)3]2+ was the basis for its determination. The absorbance at 510 nm was measured and linear correlation was obtained in the concentration range of 2.5-25 µg mL(-1). In the second method the native fluorescence of Racecadotril in acetonitrile solvent at λ=319 nm when excitation was at 252 nm is used for its determination. Linear correlation was obtained in the concentration range of 50 to 500 ng mL(-1). The proposed methods were applied for determination of Racecadotril in bulk powder with mean accuracy of 100.39±1.239 for the spectrophotometric method and 100.09±1.042 for the spectrofluorimetric method. The proposed methods were successfully applied for determination of Racecadotril in its pharmaceutical dosage form.

  15. A Simple and Safe Spectrophotometric Method for Iodide Determination

    Directory of Open Access Journals (Sweden)

    Hermin Sulistyarti

    2015-06-01

    Full Text Available In order to practice green chemistry, a simple and safe spectrophotometric method for iodide determination has been successfully developed based on the formation of a blue starch-iodine complex. Iodide was oxidized to form iodine prior to the addition of a starch solution, and the blue starch-iodine complex was directly detected spectrophoto-metrically at a wavelength of 615 nm. The chemical parameters, such as type, reaction time, as well as concentration of oxidizing agents and solution pH were optimized with respect to sensitivity and analysis time. The method showed optimum results under iodate oxidant with a mol ratio of IO3-:I- =1:3, reaction time of 5 minutes, and solution pH of 5. Under these optimum conditions, the method showed linierity measurements from 5-40 mg/L iodide with a correlation (R2 of 0.9889. This technique offers a simple, safe, accurate, and relatively fast method for iodide determination, which is prospective for monitoring iodide samples.

  16. SPECTROPHOTOMETRIC, ATOMIC ABSORPTION AND CONDUCTOMETRIC ANALYSIS OF TRAMADOL HYDROCHLORIDE

    Directory of Open Access Journals (Sweden)

    Sara M. Anis

    2011-09-01

    Full Text Available Six simple and sensitive spectroscopic and conductometric procedures (A-F were developed for the determination of tramadol hydrochloride. Methods A, B and C are based on the reaction of cobalt (II thiocyanate with tramadol to form a stable ternary complex, which could be measured by spectrophotometric (method A, atomic absorption (method B or conductometric (method C procedures. Methods D and E depend on the reaction of molybdenum thiocyanate with tramadol to form a stable ternary complex, measured by spectrophotometric means (method D or by atomic absorption procedures (method E, while method F depends on the formation of an ion pair complex between the studied drug and bromothymol blue which is extractable into methylene chloride. Tramadol hydrochloride could be assayed in the range of 80-560 and 40-–220 μg ml-1, 1-15 mg ml-1 and 2.5-22.5, 1.25-11.25 and 5-22 μg ml-1 using methods A,B,C,D,E and F, respectively. Various experimental conditions were studied. The results obtained showed good recoveries. The proposed procedures were applied successfully to the analysis of tramadol in its pharmaceutical preparations and the results were favorably comparable with the official method.

  17. In situ spectrophotometric measurement of dissolved inorganic carbon in seawater

    Science.gov (United States)

    Liua, Xuewu; Byrne, Robert H.; Adornato, Lori; Yates, Kimberly K.; Kaltenbacher, Eric; Ding, Xiaoling; Yang, Bo

    2013-01-01

    Autonomous in situ sensors are needed to document the effects of today’s rapid ocean uptake of atmospheric carbon dioxide (e.g., ocean acidification). General environmental conditions (e.g., biofouling, turbidity) and carbon-specific conditions (e.g., wide diel variations) present significant challenges to acquiring long-term measurements of dissolved inorganic carbon (DIC) with satisfactory accuracy and resolution. SEAS-DIC is a new in situ instrument designed to provide calibrated, high-frequency, long-term measurements of DIC in marine and fresh waters. Sample water is first acidified to convert all DIC to carbon dioxide (CO2). The sample and a known reagent solution are then equilibrated across a gas-permeable membrane. Spectrophotometric measurement of reagent pH can thereby determine the sample DIC over a wide dynamic range, with inherent calibration provided by the pH indicator’s molecular characteristics. Field trials indicate that SEAS-DIC performs well in biofouling and turbid waters, with a DIC accuracy and precision of ∼2 μmol kg–1 and a measurement rate of approximately once per minute. The acidic reagent protects the sensor cell from biofouling, and the gas-permeable membrane excludes particulates from the optical path. This instrument, the first spectrophotometric system capable of automated in situ DIC measurements, positions DIC to become a key parameter for in situ CO2-system characterizations.

  18. Spectrophotometric investigation of the Fe(III–disulphonated hydroquinone complex

    Directory of Open Access Journals (Sweden)

    M. V. OBRADOVIC

    2005-04-01

    Full Text Available Iron(III form an indigo-blue complex with the disulphonated product of hydroquinone (K2S2Hy in acid media with an absorption maxima at 600 nm. The time stability of the complex, dependence of the complex absorbance on pH and the influence of temperature and solvent were followed on the basis of spectrophotometric measurements. Using the Job, mole ratio and Henry–Franck–Ostwald methods, the composition and relative stability constant of this complex, in 80 vol.% ethanol as solvent, were determined (1:1; logb’293 = 3.37. A new spectrophotometric method for the determination of iron has been developed and the calibration curve is linear in the concentration range from0.65 to 6.45 mg cm-3. The effects of foreign ions on the determination of iron were investigated in order to assess the selectivity of the method. The method was applied for the determination of Fe(III in the natural juice of beet.

  19. Third Derivative Spectrophotometric Method for Simultaneous Determination of Copper and Nickel Using 6-(2-Naphthyl)-2, 3-dihydro-1,2,4- triazine-3-thione

    OpenAIRE

    Maliheh Barazandeh Tehrani; Effat Souri

    2011-01-01

    A simple and sensitive derivative spectrophotometric method for simultaneous determination of nickel and copper using 6-(2- naphthyl)-2,3-dihydro-1,2,4-triazine-3-thione (NDTT) as a selective analytical reagent was developed. The complexes of metal ions with NDTT were formed immediately in basic media and extracted with chloroform. The zero-crossing measurement technique was found suitable for the direct measurement of the third-derivative value of Ni-NDTT and Cu-NDTT at 501 and 472 nm respec...

  20. Spectrophotometric Determination of Gemifloxacin Mesylate, Moxifloxacin Hydrochloride, and Enrofloxacin in Pharmaceutical Formulations Using Acid Dyes

    Directory of Open Access Journals (Sweden)

    Ayman A. Gouda

    2014-01-01

    Full Text Available Simple, rapid, and extractive spectrophotometric methods were developed for the determination of some fluoroquinolones antibiotics: gemifloxacin mesylate (GMF, moxifloxacin hydrochloride (MXF, and enrofloxacin (ENF in pure forms and pharmaceutical formulations. These methods are based on the formation of ion-pair complexes between the basic drugs and acid dyes, namely, bromocresol green (BCG, bromocresol purple (BCP, bromophenol blue (BPB, bromothymol blue (BTB, and methyl orange (MO in acidic buffer solutions. The formed complexes were extracted with chloroform and measured at 420, 408, 416, 415, and 422 nm for BCG, BCP, BPB, BTB, and MO, respectively, for GMF; at 410, 415, 416, and 420 nm for BCP, BTB, BPB, and MO, respectively, for MXF; and at 419 and 414 nm for BCG and BTB, respectively, in case of ENF. The analytical parameters and their effects are investigated. Beer’s law was obeyed in the ranges 1.0–30, 1.0–20, and 2.0–24 μg mL−1 for GMF, MXF, and ENF, respectively. The proposed methods have been applied successfully for the analysis of the studied drugs in pure forms and pharmaceutical formulations. Statistical comparison of the results with the reference methods showed excellent agreement and indicated no significant difference in accuracy and precision.

  1. A new system for the spectrophotometric determination of trace amounts of nitrite in environmental samples

    Directory of Open Access Journals (Sweden)

    Cherian Tom

    2006-01-01

    Full Text Available A selective and rapid spectrophotometric method for the determination of nitrite is presented. It is based on the reaction of nitrite with p-nitroaniline in acid medium to form diazonium ion, which is coupled with ethoxyethylenemaleic ester or ethylcyanoacetate in basic medium to form azo dyes, showing absorption maxima at 439 and 465 nm respectively. The method obeys Beer's law in the concentration range of 0.5-16 µg mL-1 of nitrite with ethoxyethylenemaleic ester and 0.2-18 µg mL-1 of nitrite with ethylcyanoacetate. The molar absorptivity and Sandell's sensitivity of p-nitroaniline-ethoxyethylenemaleic ester and p-nitroaniline-ethylcyanoacetate azo dyes are 5.04 X 10(4 L mol-1cm-1, 0.98 X 10-2 µg cm-2 and 1.21 X 10(4 L mol-1 cm-1, 0.98 X 10-2 µg cm-2 respectively. The optimum reaction conditions and other analytical parameters were evaluated. The method was successfully applied to the determination of nitrite in various water samples and soil samples.

  2. New Diazo Coupling Reactions for Visible Spectrophotometric Determination of Alfuzosin in Pharmaceutical Preparations

    Directory of Open Access Journals (Sweden)

    M. Vamsi Krishna

    2007-01-01

    Full Text Available Simple, rapid and sensitive spectrophotometric procedures were developed for the analysis of Alfuzosin hydrochloride (AFZ in pure form as well as in pharmaceutical formulations. The methods are based on the reaction of AFZ with nitrite in acid medium to form diazonium ion, which is coupled with ethoxyethylenemaleic ester (Method A or ethylcyanoacetate (Method B or acetyl acetone (method C in basic medium to form azo dyes, showing absorption maxima at 440, 465 and 490 nm respectively. Beer’s law is obeyed in the concentration of 4-20 μg/mL of AFZ for methods A, B and 3-15 μg/mL of AFZ for method C. The molar absorptivity and sandell’s sensitivity of AFZ- ethoxyethylenemaleic ester, AFZ- ethylcyanoacetate and AFZ-acetyl acetone are1.90 × 104, 0.022; 1.93 × 104, 0.021 and 2.67 × 104 L mole-1 cm-1, 0.015 μg cm-2 respectively. The optimum reaction conditions and other analytical parameters were evaluated. The methods were successfully applied to the determination of AFZ in pharmaceutical formulations.

  3. Spectrophotometric Determination of Gemifloxacin Mesylate in Pharmaceutical Formulations Through Ion-Pair Complex Formation

    Directory of Open Access Journals (Sweden)

    Marothu Vamsi Krishna

    2008-01-01

    Full Text Available Four simple and sensitive ion-pairing spectrophotometric methods have been described for the assay of gemifloxacin mesylate (GFX either in pure form or in pharmaceutical formulations. The developed methods involve formation of colored chloroform extractable ion-pair complexes of the drug with safranin O (SFN O and methylene blue (MB in basic medium; Napthol blue 12BR (NB 12BR and azocaramine G (AG in acidic medium. The extracted complexes showed absorbance maxima at 525, 650, 620 and 540 nm for SFN O, MB, NB 12BR and AG, respectively.Beer's law is obeyed in the concentration ranges 3-15, 4-20, 2-10 and 2-10 μg/mL with molar absorptivity of 2.81 × 104, 2.20 x 104, 4.02 × 104 and 4.15 × 104 L mole−1 cm−1 and relative standard deviation of 0.077, 0.104, 0.080 and 0.103% for SFN O, MB, NB 12BR and AG, respectively. These methods have been successfully applied for the assay of drug in pharmaceutical formulations. No interference was observed from common pharmaceutical adjuvants. Results of analysis were validated statistically and through recovery studies.

  4. Spectrophotometric determination of hyoscine butylbromide and famciclovir in pure form and in pharmaceutical formulations

    Science.gov (United States)

    Gouda, Ayman A.; Shafey, Zeineb El; Hossny, Nagda; El-Azzazy, Rham

    2008-09-01

    A simple, rapid, and extractive spectrophotometric method was developed for the determination of hyoscine butylbromide (HBB) and famciclovir (FCV) in pure and pharmaceutical formulations. These methods are based on the formation of yellow ion-pair complexes between the basic nitrogen of the drug and four sulphonphthalein acid dyes, namely; bromocresol green (BCG), bromothymol blue (BTB), bromocresol purple (BCP) and bromophenol blue (BPB) in phthalate buffer of pH range (3.0-3.5). The formed complexes were extracted with chloroform and measured at 420, 412, 409 and 415 nm for HBB and at 418, 412, 407 and 414 nm for FCV using BCG, BTB, BCP and BPB, respectively. The analytical parameters and their effects on the reported systems are investigated. Beer's law was obeyed in the range 1.0-20 μg mL -1 with correlation coefficient ( n = 6) ≥ 0.9997. The molar absorptivity, Sandell sensitivity, detection and quantification limits were also calculated. The composition of the ion pairs was found 1:1 by Job's method in all cases and the conditional stability constant ( Kf) of the complexes have been calculated. The free energy changes (Δ G) were determined for all complexes formed. The proposed methods have been applied successfully for the analysis of the studied drugs in pure and pharmaceutical formulations with percentage recoveries ranges from 99.84 to 100.26. The results were in good agreement with those obtained by the official methods.

  5. Spectrophotometric determination of the acidity constants of calcon in water and mixed water–organic solvents

    Directory of Open Access Journals (Sweden)

    MOHAMMAD MAZLOUM-ARDAKANI

    2009-02-01

    Full Text Available The acid–base properties of calcon (1-(2-hydroxy-1-naphthylazo-2-naphthol-4-sulfonic acid in water and mixed water–organic solvents at 25 °C at an ionic strength of 0.10 M are studied by a multiwavelength spectrophotometric method. The organic solvents used were the amphiprotic (methanol, dipolar aprotic (dimethylsulfoxide, and low basic aprotic (acetonitrile. To evaluate the pH absorbance data, a resolution method based on the combination of soft- and hard-modeling was applied. The acidity constants of all related equilibria were estimated using the whole spectral fitting of the collected data to an established factor analysis model. The data analysis program Datan was applied for determination of the acidity constants. The corresponding pKa values were determined in water and mixed water–organic solvents. Linear relationship between the acidity constants and the mole fraction of the different sol-vents in the mixtures exist. The effect of solvent properties on acid–base behavior is discussed.

  6. Stem Cell Basics

    Science.gov (United States)

    ... Tips Info Center Research Topics Federal Policy Glossary Stem Cell Information General Information Clinical Trials Funding Information Current ... Basics » Stem Cell Basics I. Back to top Stem Cell Basics I. Introduction: What are stem cells, and ...

  7. Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: theory, implementation, and applications to spin-orbit splitting of lower p-block atoms.

    Science.gov (United States)

    Kim, Inkoo; Lee, Yoon Sup

    2013-10-07

    The relativistic two-component complete active space self-consistent field theory in Kramers restricted formalism (KRCASSCF) through the framework of the spin-orbit relativistic effective core potential is implemented into the KPACK package. This paper continues the development previously reported [Y. S. Kim and Y. S. Lee, J. Chem. Phys. 119, 12169 (2003)] and extends the theory by means of adding time-reversal symmetry into the relevant expressions so as to complete the course of theoretical development. We retained the usage of elementary spinor excitation operator for defining the spinor rotation operator and derived the gradient and Hessian in simpler forms than previously found. To eliminate redundant computation resulting from repeating sums in the derivatives, a suitable decomposition method is proposed, which also facilitates the implementation. The two-step near second-order approach is employed for convergence. The present implementation is applicable for both closed- and open-shell systems and is used to calculate the atoms of lower p-block. The results for 5p and 6p are in good agreement with the experiments, and those for 7p are comparable to multi-reference configuration interaction results, showing that KRCASSCF is a versatile tool for the relativistic electronic structure calculation of molecules containing moderate-weight through superheavy elements.

  8. Modeling Carbon Nanostructures with the Self-Consistent Charge Density-Functional Tight-Binding Method: Vibrational Spectra and Electronic Structure of C₂₈, C₆₀, and C₇₀

    Energy Technology Data Exchange (ETDEWEB)

    Witek, Henryk A.; Irle, Stephen; Zheng, Guishan; De Jong, Wibe A.; Morokuma, Keiji

    2006-12-07

    The self-consistent charge density-functional tight-binding (SCC-DFTB) method is employed for studying various molecular properties of small fullerenes: C₂₈, C₆₀, and C₇₀. The computed optimized bond distances, vibrational infrared and Raman spectra, vibrational densities of states, and electronic densities of states are compared with experiment (where available) and density functional theory (DFT) calculations using various basis sets. The presented DFT benchmark calculations using the correlation-consistent polarized valence triple zeta (cc-pVTZ) basis set of Dunning are at present the most extensive calculations on harmonic frequencies of these species. Possible limitations of the SCC-DFTB method for the prediction of molecular vibrational and optical properties are discussed. The presented results suggest that SCC-DFTB is a computationally feasible and reliable method for predicting vibrational and electronic properties of such carbon nanostructures comparable in accuracy with small to medium size basis set DFT calculations at the computational cost of standard semiempirical methods.

  9. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self- consistent field wave functions

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Hans Jørgen Aagaard; Knecht, Stefan

    2013-01-01

    Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous formulat......Charge transfer excitations can be described within Time-Dependent Density Functional Theory (TD-DFT), not only by means of the Coulomb Attenuated Method (CAM) but also with a combination of wave function theory and TD-DFT based on range separation. The latter approach enables a rigorous...... formulation of multi-determinantal TD-DFT schemes where excitation classes, which are absent in conventional TD-DFT spectra (like for example double excitations), can be addressed. This paper investigates the combination of both the long-range Multi-Configuration Self-Consistent Field (MCSCF) and Second Order...... Polarization Propagator Approximation (SOPPA) ansätze with a short-range DFT (srDFT) description. We find that the combinations of SOPPA or MCSCF with TD-DFT yield better results than could be expected from the pure wave function schemes. For the Time-Dependent MCSCF short-range DFT ansatz (TD...

  10. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  11. Validated Extractive Spectrophotometric Estimation of Tadalafil in Tablet Dosage Form

    Directory of Open Access Journals (Sweden)

    J. Adlin Jino Nesalin

    2009-01-01

    Full Text Available Two simple spectrophotometric methods have been developed for the estimation of tadalafil in both pure and tablet dosage form. Methods A and B are based on the formation of ion-pair complexes of the drug with dyes such as bromothymol blue (BTB and bromocresol green (BCG in acidic buffer solution followed by their extraction with chloroform to form yellow colored chromogen with absorption maxima at 420 nm and 415 nm respectively. Beer’s law is valid in the concentration range of 10-50 mcg/mL for both the methods. These developed methods were validated for precision, accuracy, ruggedness and robustness. Statistical analysis proves that the methods are reproducible and selective for the routine analysis of the said drug.

  12. Spectrophotometric intracutaneous analysis for differential diagnosis of pigmented skin lesions

    Directory of Open Access Journals (Sweden)

    Е. V. Filonenko

    2013-01-01

    Full Text Available The non-invasive diagnosis of pigmented skin lesions by spectrophotometric intracutaneous analysis (SIA-scopy using device for dermatoscopy (SIAscope V by Astron Clinica, Ltd was approved in P.A.Herzen Moscow Cancer Research Institute. The method is based on analysis of light interaction with wavelength of 440–960 nm anf human skin, which is recorded by change of image on scan. The comparative analysis of SIA-scopy and histological data in 327 pigmented skin lesions in 147 patients showed, that SIA had high diagnostic efficiency for cutaneous melanoma: the sensitivity was 96%, specifity – 94%, diagnostic accuracy – 94%. For study of malignant potential of pigmented lesions by SIA-scopy the most informative capacity was obtained for assessment of melanin in papillary dermis, status of blood vessels and collagen fibres (SIA-scans 3, 4, 5.

  13. Determination of lisinopril in pharmaceuticals by a kinetic spectrophotometric method

    Directory of Open Access Journals (Sweden)

    Čakar Mira

    2012-01-01

    Full Text Available A kinetic spectrophotometric method for determination of lisinopril in pharmaceuticals has been developed. The method is based on activator action of lisinopril on Cu(II ions catalysing the oxidation of nile blue A with hydrogen peroxide in borate buffer (pH 9.3. A decrease of the absorbance was recorded at 635 nm for 5 min at 25°C. The linearity was established applying the tangent method within the concentration range of lisinopril from 0.8-6.4 μg mL-1, the detection and quantification limits being 0.158 μg mL-1 and 0.480 μg mL-1, respectively. The method has been successfully applied in three brands of tablets containing lisinopril alone or in combination with hydrochlorothiazide.

  14. Spectrophotometric flow-injection determination of nickel in biological materials.

    Science.gov (United States)

    Vicente, Simone; Maniasso, Nelson; Queiroz, Zilvanir F; Zagatto, Elias A G

    2002-05-24

    A flow-injection procedure is proposed for the spectrophotometric determination of nickel in plants and foodstuffs using 2-(5-brom-2-pyridylazo)-5-(diethylamino)-phenol (Br-PADAP) as colour-forming reagent. Tolerance to the presence of potential interferants is enhanced by adding sodium pyrophosphate to the reaction medium and by coupling a C(18) mini-column with immobilised 1-(2-thiazolylazo)-2-naphthol to the manifold. Linearity of the analytical curve is observed within 0.025 and 0.50 mgl(-1) Ni (r=0.9997, n=8), and detection limit is 17 mugl(-1) Ni. Precise results (r.s.d. approximately 1%) in agreement with certified values of standard reference materials are obtained at a sampling rate of 90 h(-1) that means 0.47 mug Br-PADAP per determination.

  15. Spectrophotometric flow injection monitoring of sulfide during sugar fermentation.

    Science.gov (United States)

    Silva, Claudineia R; Barros, Valdemir A F; Basso, Luiz C; Zagatto, Elias A G

    2011-09-15

    A spectrophotometric flow injection procedure involving N,N-dimethyl-p-phenylenediamine (DMPD) is applied to the sulfide monitoring of a sugar fermentation by Saccharomyces cerevisiae under laboratory conditions. The gaseous chemical species evolving from the fermentative process, mainly CO(2), are trapped allowing a cleaned sample aliquot to be collected and introduced into the flow injection analyzer. Measurement rate, signal repeatability, detection limit and reagent consumption per measurement were estimated as 150 h(-1), 0.36% (n=20), 0.014 mg L(-1) S and 120 μg DMPD, respectively. The main characteristics of the monitoring record are discussed. The strategy is worthwhile for selecting yeast strain, increasing the industrial ethanol production and improving the quality of wines. Copyright © 2011. Published by Elsevier B.V.

  16. Spectrophotometric flow-injection determination of sulphate in soil solutions.

    Science.gov (United States)

    Meneses, Silvia R P; Maniasso, Nelson; Zagatto, Elias A G

    2005-03-15

    A flow-injection procedure for spectrophotometric determination of sulphate in soil solutions is proposed. Samples are directly soaked from the soils under field conditions, in-line filtered through ceramic plates, and preserved with thymol. The method involves reaction with barium dimethylsulphonazo(III) (DMSA) in the presence of dimethylsulphoxide (DMSO) with further measuring the decrease in absorbance at 668nm. A linear response is observed up to about 5mgl(-1) SO(4), and detection limit (3sigma criterion) is 0.1mgl(-1) SO(4). Only 4.5mug DMSA is consumed per determination. The system is rugged and baseline drift is not observed during extended operation periods. About 60 samples are injected per hour, and the results are precise (r.s.d. <2%) and in agreement with ion chromatography.

  17. Derivative spectrophotometric method for determination of acyclovir in polymeric nanoparticles

    Directory of Open Access Journals (Sweden)

    Guilherme Diniz Tavares

    2012-01-01

    Full Text Available A derivative spectrophotometric method was validated for quantification of acyclovir in poly (n-butylcyanoacrylate (PBCA nanoparticles. Specificity, linearity, precision, accuracy, recovery, detection (LOD and quantification (LOQ limits were established for method validation. First-derivative at 295.2 nm eliminated interferences from nanoparticle ingredients and presented linearity for acyclovir concentrations ranging from 1.25 to 40.0 µg/mL (r = 0.9999. Precision and accuracy data demonstrated good reproducibility. Recovery ranged from 99.3 to 101.2. LOD was 0.08 µg/mL and LOQ, 0.25 µg/mL. Thus, the proposed method proved to be easy, low cost, and accurate, and therefore, an useful alternative to quantify acyclovir in nanoparticles.

  18. Polarographic and Spectrophotometric Study of Lead Complexes with Diethanoldithiocarbamate

    Directory of Open Access Journals (Sweden)

    Marques A.L.B.

    1998-01-01

    Full Text Available Experimental and theoretical aspects concerning the behaviour of lead-dietanoldithiocarbamate complexes in aqueous solutions were studied. The reaction occurs through complexation and formation of a yellow precipitate, which is soluble in ligand excess and in some polar solvents. The results from elementary and gravimetric analyses show a stoichiometric relationship of 1:2 (Pb(II: DEDC. Some ambiguous interpretations have been clarified on the application in this system of Lingane?s equation. Polarographic measurements were used to determine the coordination number (@ 3.0 and overall formation constant betaMLn (@ 4 x 10(16, of the lead complexes with ammonium diethanoldithiocarbamate, which show a good agreement with previous potentiometric results for the same system. A kinetic-spectrophotometric study was carried out in order to establish the decomposition of these complexes in acid medium.

  19. SPECTROPHOTOMETRIC STUDIES OF SANGUINARINE-Β-CYCLODEXTRIN COMPLEX FORMATION

    Directory of Open Access Journals (Sweden)

    Veaceslav Boldescu

    2008-06-01

    Full Text Available The main aim of this study was to investigate the influence of pH and the presence of hydrophilic polymer polyvinylpyrrolidone on the formation of sanguinarine-β-cyclodextrin (SANG-β-CD inclusion complex. Spectrophotometric studies of the SANG-β-CD systems in the presence and without 0.1 % PVP at the pH 5.0 did not show any evidence of the complex formation. However, the same systems showed several obvious evidences at the pH 8.0: the hyperchromic and the hypochromic effects and the presence of the isosbestic point in the region of 200 – 210 nm. The association constants calculated by three linear methods: Benesi-Hildebrand, Scott and Scatchard, were two times higher for the systems with addition of 0.1% PVP than for the systems without it.

  20. Spectrophotometric Methods for the Assay of Fluvoxamine Using Chromogenic Reagents

    Directory of Open Access Journals (Sweden)

    V. Annapurna

    2010-01-01

    Full Text Available Simple, accurate and reproducible UV-Visible spectrophotometric methods were established for the assay of FXA based on the oxidative coupling and condensation reactions. Condensation and coupling of the FXA with Ninhydrin-Ascorbic acid is proposed in method A. Method B includes complexation of FXA with cobalt thiocyanate. The ligating property of FXA with sodium nitro prusside is incorporated in method C. The optical characteristics such as Beers law limits, molar absorptivity and Sandell’s sensitivity for the methods (A-C are given. Regression analysis using the method of least squares was made to evaluate the slope(b, intercept(a and correlation coefficient (r and standard error of estimation (Se for each system. Determination of FXA in bulk form and in pharmaceutical formulations were also incorporated.