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Sample records for linear response calculations

  1. Linear Response Calculations of Spin Fluctuations

    Science.gov (United States)

    Savrasov, S. Y.

    1998-09-01

    A variational formulation of the time-dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional and a muffin-tin-orbital representation, the efficiency of the approach is demonstrated by applications to selected magnetic and strongly paramagnetic metals. The results are found to be consistent with experiment and are compared with previous theoretical calculations.

  2. A method of moments for calculating dynamic responses beyond linear response theory

    Institute of Scientific and Technical Information of China (English)

    Kang Yan-Mei; Xu Jian-Xue; Xie Yong

    2005-01-01

    A method of moments for calculating the dynamic response of periodically driven overdamped nonlinear stochastic systems in the general response sense is proposed, which is a modification of the method of moments confined within linear response theory. The calculating experience suggests that the proposed technique is simple and efficient in implementation, and the comparison with stochastic simulation shows that the first three orders of susceptibilities calculated by the proposed technique have high accuracy. The dependence of the spectral amplification parameters at the first three harmonics on the noise intensity is also investigated, and another observed phenomenon of stochastic resonance in the systems induced by the location of a single periodic orbit is disclosed and explained.

  3. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    NARCIS (Netherlands)

    Jensen, L; van Duijnen, PT; Snijders, JG

    2003-01-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discr

  4. Numerical calculations of the linear response of a gaseous disk to a protoplanet

    Science.gov (United States)

    Korycansky, D. G.; Pollack, J. B.

    1993-01-01

    Numerical calculations of the linear response of a 2D gaseous disk to the perturbations induced by a protoplanet and the corresponding torque are presented. When the pressure gradient is taken into account, torques are increased in disks with gradients in either surface density and sound speed, the effect of the latter being much greater for the same-sized gradient as measured by the power law index. The torques in turn may be used to calculate timescales for orbital migration of protoplanets.

  5. Linear response calculation using the canonical-basis TDHFB with a schematic pairing functional

    CERN Document Server

    Ebata, Shuichiro; Yabana, Kazuhiro

    2010-01-01

    A canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory is obtained with an approximation that the pair potential is assumed to be diagonal in the time-dependent canonical basis. The canonical-basis formulation significantly reduces the computational cost. We apply the method to linear-response calculations for even-even nuclei. E1 strength distributions for proton-rich Mg isotopes are systematically calculated. The calculation suggests strong Landau damping of giant dipole resonance for drip-line nuclei.

  6. Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory.

    Science.gov (United States)

    Krykunov, Mykhaylo; Autschbach, Jochen

    2007-01-14

    We report implementations and results of time-dependent density functional calculations (i) of the frequency-dependent magnetic dipole-magnetic dipole polarizability, (ii) of the (observable) translationally invariant linear magnetic response, and (iii) of a linear intensity differential (LID) which includes the dynamic dipole magnetizability. The density functional calculations utilized density fitting. For achieving gauge-origin independence we have employed time-periodic magnetic-field-dependent basis functions as well as the dipole velocity gauge, and have included explicit density-fit related derivatives of the Coulomb potential. We present the results of calculations of static and dynamic magnetic dipole-magnetic dipole polarizabilities for a set of small molecules, the LID for the SF6 molecule, and dispersion curves for M-hexahelicene of the origin invariant linear magnetic response as well as of three dynamic polarizabilities: magnetic dipole-magnetic dipole, electric dipole-electric dipole, and electric dipole-magnetic dipole. We have also performed comparison of the linear magnetic response and magnetic dipole-magnetic dipole polarizability over a wide range of frequencies for H2O and SF6.

  7. Ab initio calculation of the Gilbert damping parameter via the linear response formalism.

    Science.gov (United States)

    Ebert, H; Mankovsky, S; Ködderitzsch, D; Kelly, P J

    2011-08-05

    A Kubo-Greenwood-like equation for the Gilbert damping parameter α is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker band structure method in combination with coherent potential approximation alloy theory allows it to be applied to a wide range of situations. This is demonstrated with results obtained for the bcc alloy system Fe(1-x)Co(x) as well as for a series of alloys of Permalloy with 5d transition metals. To account for the thermal displacements of atoms as a scattering mechanism, an alloy-analogy model is introduced. The corresponding calculations for Ni correctly describe the rapid change of α when small amounts of substitutional Cu are introduced.

  8. Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition.

    Science.gov (United States)

    Baudin, Pablo; Sánchez Marín, José; García Cuesta, Inmaculada; Sánchez de Merás, Alfredo M J

    2014-03-14

    A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model is reported. It employs a Cholesky decomposition of the two-electron integrals that significantly reduces the computational cost and the storage requirements of the method compared to standard implementations. Our algorithm also exploits a partitioning form of the CC2 equations which reduces the dimension of the problem and avoids the storage of doubles amplitudes. We present calculation of excitation energies of benzene using a hierarchy of basis sets and compare the results with conventional CC2 calculations. The reduction of the scaling is evaluated as well as the effect of the Cholesky decomposition parameter on the quality of the results. The new algorithm is used to perform an extrapolation to complete basis set investigation on the spectroscopically interesting benzylallene conformers. A set of calculations on medium-sized molecules is carried out to check the dependence of the accuracy of the results on the decomposition thresholds. Moreover, CC2 singlet excitation energies of the free base porphin are also presented.

  9. Formulation of the Linear Response Theory in Relativistic LAPW Method. Calculation of Forces in Alpha-Pu

    Energy Technology Data Exchange (ETDEWEB)

    Kutepov, A L

    2004-01-08

    Linear-response (LR) theory in combination with the first-principles band structure codes allows to calculate phonons in an efficient way. In this report a formalism which enables us to apply LR theory within an all-electron framework utilizing the relativistic full-potential linearized augmented plane-wave (RFLAPW) method is presented. As first part, the equations for the calculations of the atomic forces are given and they are used for the calculation of forces in {alpha}-Pu. As a second step, a complete set of formulaes for the dynamic matrices calculation is presented.

  10. A discrete solvent reaction field model for calculating molecular linear response properties in solution

    Science.gov (United States)

    Jensen, Lasse; van Duijnen, Piet Th.; Snijders, Jaap G.

    2003-08-01

    A discrete solvent reaction field model for calculating frequency-dependent molecular linear response properties of molecules in solution is presented. The model combines a time-dependent density functional theory (QM) description of the solute molecule with a classical (MM) description of the discrete solvent molecules. The classical solvent molecules are represented using distributed atomic charges and polarizabilities. All the atomic parameters have been chosen so as to describe molecular gas phase properties of the solvent molecule, i.e., the atomic charges reproduce the molecular dipole moment and the atomic polarizabilities reproduce the molecular polarizability tensor using a modified dipole interaction model. The QM/MM interactions are introduced into the Kohn-Sham equations and all interactions are solved self-consistently, thereby allowing for the solute to be polarized by the solvent. Furthermore, the inclusion of polarizabilities in the MM part allows for the solvent molecules to be polarized by the solute and by interactions with other solvent molecules. Initial applications of the model to calculate the vertical electronic excitation energies and frequency-dependent molecular polarizability of a water molecule in a cluster of 127 classical water molecules are presented. The effect of using different exchange correlation (xc)-potentials is investigated and the results are compared with results from wave function methods combined with a similar solvent model both at the correlated and uncorrelated level of theory. It is shown that accurate results in agreement with correlated wave function results can be obtained using xc-potentials with the correct asymptotic behavior.

  11. Ab initio calculation of the Gilbert damping parameter via the linear response formalism

    NARCIS (Netherlands)

    Ebert, H.; Mankovsky, S.; Ködderitzsch, D.; Kelly, Paul J.

    2011-01-01

    A Kubo-Greenwood-like equation for the Gilbert damping parameter α is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker band structure method in combination with coherent potential approximation alloy theory allows it to

  12. A Fast Method to Calculate the Spatial Impulse Response for 1-D Linear Ultrasonic Phased Array Transducers.

    Science.gov (United States)

    Zou, Cheng; Sun, Zhenguo; Cai, Dong; Muhammad, Salman; Zhang, Wenzeng; Chen, Qiang

    2016-11-08

    A method is developed to accurately determine the spatial impulse response at the specifically discretized observation points in the radiated field of 1-D linear ultrasonic phased array transducers with great efficiency. In contrast, the previously adopted solutions only optimize the calculation procedure for a single rectangular transducer and required approximation considerations or nonlinear calculation. In this research, an algorithm that follows an alternative approach to expedite the calculation of the spatial impulse response of a rectangular linear array is presented. The key assumption for this algorithm is that the transducer apertures are identical and linearly distributed on an infinite rigid plane baffled with the same pitch. Two points in the observation field, which have the same position relative to two transducer apertures, share the same spatial impulse response that contributed from corresponding transducer, respectively. The observation field is discretized specifically to meet the relationship of equality. The analytical expressions of the proposed algorithm, based on the specific selection of the observation points, are derived to remove redundant calculations. In order to measure the proposed methodology, the simulation results obtained from the proposed method and the classical summation method are compared. The outcomes demonstrate that the proposed strategy can speed up the calculation procedure since it accelerates the speed-up ratio which relies upon the number of discrete points and the number of the array transducers. This development will be valuable in the development of advanced and faster linear ultrasonic phased array systems.

  13. A Fast Method to Calculate the Spatial Impulse Response for 1-D Linear Ultrasonic Phased Array Transducers

    Directory of Open Access Journals (Sweden)

    Cheng Zou

    2016-11-01

    Full Text Available A method is developed to accurately determine the spatial impulse response at the specifically discretized observation points in the radiated field of 1-D linear ultrasonic phased array transducers with great efficiency. In contrast, the previously adopted solutions only optimize the calculation procedure for a single rectangular transducer and required approximation considerations or nonlinear calculation. In this research, an algorithm that follows an alternative approach to expedite the calculation of the spatial impulse response of a rectangular linear array is presented. The key assumption for this algorithm is that the transducer apertures are identical and linearly distributed on an infinite rigid plane baffled with the same pitch. Two points in the observation field, which have the same position relative to two transducer apertures, share the same spatial impulse response that contributed from corresponding transducer, respectively. The observation field is discretized specifically to meet the relationship of equality. The analytical expressions of the proposed algorithm, based on the specific selection of the observation points, are derived to remove redundant calculations. In order to measure the proposed methodology, the simulation results obtained from the proposed method and the classical summation method are compared. The outcomes demonstrate that the proposed strategy can speed up the calculation procedure since it accelerates the speed-up ratio which relies upon the number of discrete points and the number of the array transducers. This development will be valuable in the development of advanced and faster linear ultrasonic phased array systems.

  14. Linear response approximation in effective field theory for the calculation of elastically mediated interactions in one dimension.

    Science.gov (United States)

    Koleski, Goce; Fournier, Jean-Baptiste

    2016-05-01

    The linear response approximation, used within effective field theory to calculate mediated interactions between inclusions, is studied for an exactly solvable one-dimensional model. We show that it works poorly in the case of inclusions imposing absolute deformations to the field, while it works well for massless theories in the case of inclusions imposing relative deformations to the field.

  15. Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: convergence studies.

    Science.gov (United States)

    Banik, Subrata; Pal, Sourav; Prasad, M Durga

    2008-10-07

    Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S(4) to S(6) as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S(6) truncation at coupled-cluster method level and six bosonic excitations at CCLRT level.

  16. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

    DEFF Research Database (Denmark)

    Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter

    2012-01-01

    We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations...... with results from the recently reported [P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132, 164105 (2010)] vibrational configuration interaction damped response function calculated using a symmetric Lanczos algorithm. Calculations of IR spectra of oxazole, cyclopropene...

  17. Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm

    DEFF Research Database (Denmark)

    Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter

    2012-01-01

    We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations....... The absorption spectrum can in this formulation be seen as a matrix function of the characteristic VCC Jacobian response matrix. The asymmetric matrix version of the Lanczos method is used to generate a tridiagonal representation of the VCC response Jacobian. Solving the complex response equations...... in the relevant Lanczos space provides a method for calculating the VCC damped response functions and thereby subsequently the absorption spectra. The convergence behaviour of the algorithm is discussed theoretically and tested for different levels of completeness of the VCC expansion. Comparison is made...

  18. Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response.

    Science.gov (United States)

    Hu, Chunping; Sugino, Osamu; Tateyama, Yoshitaka

    2009-02-11

    Time-dependent density functional theory (TDDFT) has become a standard tool for investigation of electronic excited states. However, for certain types of electronic excitations, TDDFT is known to give systematically inaccurate results, which has been attributed to the insufficiency of conventional exchange-correlation functionals, such as the local density approximation (LDA). To improve TDDFT performance within LDA, a modified linear response (MLR) scheme was recently proposed, in which the responses from not only the ground state, but also the intermediate excited states are taken into account. This scheme was shown to greatly improve TDDFT performance on the prediction of Rydberg and charge-transfer excitation energies of molecules. Yet, for a validation of this TDDFT-MLR scheme for excitation energies, there remain issues to be resolved regarding Rydberg transitions of single atoms before going to larger systems. In the present work, we show an adapted algorithm to construct the intermediate excited states for rare-gas atoms. With the technique, Rydberg transition energies can be well decoded from LDA, as will also be shown in the application of the TDDFT-MLR scheme to other types of atoms.

  19. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method.

    Science.gov (United States)

    Xu, Zhongnan; Joshi, Yogesh V; Raman, Sumathy; Kitchin, John R

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  20. Specific absorption rate calculations of magnetite, using a modified linear response model for applications in magnetic hyperthermia

    Energy Technology Data Exchange (ETDEWEB)

    Hernández S, A., E-mail: h.s.alfonso@gmail.com, E-mail: meduardo2001@hotmail.com; Cano, M. E., E-mail: h.s.alfonso@gmail.com, E-mail: meduardo2001@hotmail.com [Centro Universitario de la Ciénega, Universidad de Guadalajara, Ocotlán, Jalisco (Mexico); Torres-Arenas, J., E-mail: torresare@gmail.com [Division de Ciencias e Ingenierías, Universidad de Guanajuato, León, Guanajuato (Mexico)

    2014-11-07

    Currently the absorption of electromagnetic radiation by magnetic nanoparticles is studied for biomedical applications of cancer thermotherapy. Several experiments are conduced following the framework of the Rosensweig model, in order to estimate their specific absorption rate. Nevertheless, this linear approximation involves strong simplifications which constrain their accuracy and validity range. The main aim of this work is to incorporate the deviation of the sphericity assumption in particles shapes, to improve the determination of their specific absorption rate. The correction to the effective particles volume is computed as a measure of the apparent amount of magnetic material, interacting with the external AC magnetic field. Preliminary results using the physical properties of Fe3O4 nanoparticles, exhibit an important correction in their estimated specific absorption rate, as a function of the apparent mean particles radius. Indeed, we have observed using a small deviation (6% of the apparent radius), up to 40% of the predicted specific absorption rate by the Rosensweig linear approximation.

  1. Combined linear response quantum mechanics and classical electrodynamics (QM/ED) method for the calculation of surface-enhanced Raman spectra.

    Science.gov (United States)

    Mullin, Jonathan; Schatz, George C

    2012-03-01

    A multiscale method is presented that allows for evaluation of plasmon-enhanced optical properties of nanoparticle/molecule complexes with no additional cost compared to standard electrodynamics (ED) and linear response quantum mechanics (QM) calculations for the particle and molecule, respectively, but with polarization and orientation effects automatically described. The approach first calculates the total field of the nanoparticle by ED using the finite difference time domain (FDTD) method. The field intensity in the frequency domain as a function of distance from the nanoparticle is calculated via a Fourier transform. The molecular optical properties are then calculated with QM in the frequency domain in the presence of the total field of the nanoparticle. Back-coupling due to dipolar reradiation effects is included in the single-molecule plane wave approximation. The effects of polarization and partial orientation averaging are considered. The QM/ED method is evaluated for the well-characterized test case of surface-enhanced Raman scattering (SERS) of pyridine bound to silver, as well as for the resonant Raman chromophore rhodamine 6G. The electromagnetic contribution to the enhancement factor is 10(4) for pyridine and 10(2) for rhodamine 6G. © 2012 American Chemical Society

  2. A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.

    Science.gov (United States)

    Caricato, Marco

    2013-07-28

    The calculation of vertical electronic transition energies of molecular systems in solution with accurate quantum mechanical methods requires the use of approximate and yet reliable models to describe the effect of the solvent on the electronic structure of the solute. The polarizable continuum model (PCM) of solvation represents a computationally efficient way to describe this effect, especially when combined with coupled cluster (CC) methods. Two formalisms are available to compute transition energies within the PCM framework: State-Specific (SS) and Linear-Response (LR). The former provides a more complete account of the solute-solvent polarization in the excited states, while the latter is computationally very efficient (i.e., comparable to gas phase) and transition properties are well defined. In this work, I review the theory for the two formalisms within CC theory with a focus on their computational requirements, and present the first implementation of the LR-PCM formalism with the coupled cluster singles and doubles method (CCSD). Transition energies computed with LR- and SS-CCSD-PCM are presented, as well as a comparison between solvation models in the LR approach. The numerical results show that the two formalisms provide different absolute values of transition energy, but similar relative solvatochromic shifts (from nonpolar to polar solvents). The LR formalism may then be used to explore the solvent effect on multiple states and evaluate transition probabilities, while the SS formalism may be used to refine the description of specific states and for the exploration of excited state potential energy surfaces of solvated systems.

  3. Linear response of hot gluons

    Science.gov (United States)

    Carrington, M. E.; Hansson, T. H.; Yamagishi, H.; Zahed, I.

    1989-03-01

    We reexamine the various schemes for calculating the linear response (the retarded Green's function) of a hot gluon plasma. The problems related to gauge invariance are discussed in detail, and results in different gauges are compared. We also point out some issues related to the very definition of a thermal ensemble in the presence of unphysical degrees of freedom. By culculating the retarded Green's function directly in real time, we explicitly study the effects of unphysical degrees of freedom in different gauges. Although there appears to be no unique way to define the response function, we find that several schemes can be questioned on formal grounds and that use of the background-field gauge (BFG) is the most satisfactory in this respect. We discuss two proposals to fix the gauge parameter (α) dependence in the BFG response function, the Vilkovisky-DeWitt effective action corresponding to the choice α = 0 (background Landau gauge), and the "gauge-invariant propagator" of Cornwall et al. corresponding to α = 1 (background Feynman gauge).

  4. Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states.

    Science.gov (United States)

    Godtliebsen, Ian H; Christiansen, Ove

    2015-10-07

    It is demonstrated how vibrational IR and Raman spectra can be calculated from damped response functions using anharmonic vibrational wave function calculations, without determining the potentially very many eigenstates of the system. We present an implementation for vibrational configuration interaction and vibrational coupled cluster, and describe how the complex equations can be solved using iterative techniques employing only real trial vectors and real matrix-vector transformations. Using this algorithm, arbitrary frequency intervals can be scanned independent of the number of excited states. Sample calculations are presented for the IR-spectrum of water, Raman spectra of pyridine and a pyridine-silver complex, as well as for the infra-red spectrum of oxazole, and vibrational corrections to the polarizability of formaldehyde.

  5. Linear response theory for quantum open systems

    OpenAIRE

    Wei, J. H.; Yan, YiJing

    2011-01-01

    Basing on the theory of Feynman's influence functional and its hierarchical equations of motion, we develop a linear response theory for quantum open systems. Our theory provides an effective way to calculate dynamical observables of a quantum open system at its steady-state, which can be applied to various fields of non-equilibrium condensed matter physics.

  6. Combinatorial optimization tolerances calculated in linear time

    NARCIS (Netherlands)

    Goldengorin, Boris; Sierksma, Gerard

    2003-01-01

    For a given optimal solution to a combinatorial optimization problem, we show, under very natural conditions, the equality of the minimal values of upper and lower tolerances, where the upper tolerances are calculated for the given optimal solution and the lower tolerances outside the optimal

  7. Combinatorial optimization tolerances calculated in linear time

    NARCIS (Netherlands)

    Goldengorin, Boris; Sierksma, Gerard

    2003-01-01

    For a given optimal solution to a combinatorial optimization problem, we show, under very natural conditions, the equality of the minimal values of upper and lower tolerances, where the upper tolerances are calculated for the given optimal solution and the lower tolerances outside the optimal soluti

  8. Computational aspects of sensitivity calculations in linear transient structural analysis

    Science.gov (United States)

    Greene, W. H.; Haftka, R. T.

    1991-01-01

    The calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, and transient response problems is studied. Several existing sensitivity calculation methods and two new methods are compared for three example problems. Approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite model. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. This was found to result in poor convergence of stress sensitivities in several cases. Two semianalytical techniques are developed to overcome this poor convergence. Both new methods result in very good convergence of the stress sensitivities; the computational cost is much less than would result if the vibration modes were recalculated and then used in an overall finite difference method.

  9. Fluctuations and Linear Response in Supercooled Liquids

    DEFF Research Database (Denmark)

    Nielsen, Johannes K.

    Fluctuation dissipation theorems are derived for thermodynamic properties like frequency dependent specific heat and compressibility. First the case where a systems dynamics are restricted by constant volume and energy is considered. The dynamic linear response to a heat pulse and a volume change...... at time zero is calculated, under assumption of energy conservation. Then the case of isothermal isobaric conditions are treated by a slight modification of ordinary linear response theory. In both cases the perturbation cannot be stated through the Hamiltonian, but has to be imposed by variation...... of the external thermodynamic system parameters. In thermodynamic response theory equivalence between ensembles is broken, but time correlation functions sampled in different ensembles are connected through the Maxwell relations of thermodynamics generalized to the frequency domain. Different applications...

  10. Comparison of Linear Microinstability Calculations of Varying Input Realism

    Energy Technology Data Exchange (ETDEWEB)

    G. Rewoldt

    2003-09-08

    The effect of varying ''input realism'' or varying completeness of the input data for linear microinstability calculations, in particular on the critical value of the ion temperature gradient for the ion temperature gradient mode, is investigated using gyrokinetic and gyrofluid approaches. The calculations show that varying input realism can have a substantial quantitative effect on the results.

  11. Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.

    Science.gov (United States)

    Beer, Matthias; Ochsenfeld, Christian

    2008-06-14

    A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability.

  12. A new Calculation Procedure for Spatial Impulse Responses in Ultrasound

    DEFF Research Database (Denmark)

    Jensen, Jørgen Arendt

    1999-01-01

    A new procedure for the calculation of spatial impulse responses for linear sound fields is introduced. This calculation procedure uses the well known technique of calculating the spatial impulse response from the intersection of a circle emanating from the projected spherical wave with the bound...

  13. Linear Scaling Density Functional Calculations with Gaussian Orbitals

    Science.gov (United States)

    Scuseria, Gustavo E.

    1999-01-01

    Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

  14. Power calculation of linear and angular incremental encoders

    Science.gov (United States)

    Prokofev, Aleksandr V.; Timofeev, Aleksandr N.; Mednikov, Sergey V.; Sycheva, Elena A.

    2016-04-01

    Automation technology is constantly expanding its role in improving the efficiency of manufacturing and testing processes in all branches of industry. More than ever before, the mechanical movements of linear slides, rotary tables, robot arms, actuators, etc. are numerically controlled. Linear and angular incremental photoelectric encoders measure mechanical motion and transmit the measured values back to the control unit. The capabilities of these systems are undergoing continual development in terms of their resolution, accuracy and reliability, their measuring ranges, and maximum speeds. This article discusses the method of power calculation of linear and angular incremental photoelectric encoders, to find the optimum parameters for its components, such as light emitters, photo-detectors, linear and angular scales, optical components etc. It analyzes methods and devices that permit high resolutions in the order of 0.001 mm or 0.001°, as well as large measuring lengths of over 100 mm. In linear and angular incremental photoelectric encoders optical beam is usually formulated by a condenser lens passes through the measuring unit changes its value depending on the movement of a scanning head or measuring raster. Past light beam is converting into an electrical signal by the photo-detecter's block for processing in the electrical block. Therefore, for calculating the energy source is a value of the desired value of the optical signal at the input of the photo-detecter's block, which reliably recorded and processed in the electronic unit of linear and angular incremental optoelectronic encoders. Automation technology is constantly expanding its role in improving the efficiency of manufacturing and testing processes in all branches of industry. More than ever before, the mechanical movements of linear slides, rotary tables, robot arms, actuators, etc. are numerically controlled. Linear and angular incremental photoelectric encoders measure mechanical motion and

  15. Linear optical response of finite systems using multishift linear system solvers.

    Science.gov (United States)

    Hübener, Hannes; Giustino, Feliciano

    2014-07-28

    We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

  16. Linear optical response of finite systems using multishift linear system solvers

    Energy Technology Data Exchange (ETDEWEB)

    Hübener, Hannes; Giustino, Feliciano [Department of Materials, University of Oxford, Oxford OX1 3PH (United Kingdom)

    2014-07-28

    We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

  17. Impact Tsunami Calculations: Hydrodynamical Simulations vs. Linear Theory

    Science.gov (United States)

    Korycansky, E.; Asphaug, E.; Ward, S. N.

    2003-01-01

    Tsunamis generated by the impacts of asteroids and comets into the Earth oceans are widely recognized as a potential catastrophic hazard to the Earth s population. Our general conclusion is that linear theory is a reasonably accurate guide to behavior of tsunamis generated by impactors of moderate size, where the initial transient impact cavity is of moderate depth compared to the ocean depth. This is particularly the case for long wavelength waves that propagate fastest and would reach coastlines first. Such tsunamis would be generated in the open ocean by impactors of 300 meters in diameter, which might be expected to strike the Earth once every few thousand years, on the average. Larger impactors produce cavities deep enough to reach the ocean floor; even here, linear theory is applicable if the starting point is chosen at a later phase in the calculation when the impact crater has slumped back to produce a cavity of moderate depth and slope.

  18. Numerical calculation of dispersion relation for linear internal waves

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    With the horizontal Coriolis terms included in motion equations and the influence of compressibility of seawater on Brunt-V(a)is(a)l(a) frequency considered, a numerical method of calculating the dispersion relation for linear internal waves, which is an improvement of Cai and Gan (1995), and hence Fliegel and Hunkins (1975), had been set up. For different models (Pacific model, Atlantic model and Arctic model), simulations using the three different methods were compared and the following conclusions were reached: (1) the influence of horizontal Coriolis terms on dispersion relation cannot be neglected and is connected with the direction of the wave celerity, the latitude, and the modes of the wave;(2) the effect of compressibility of seawater in stratification is not an important factor for the dispersion relation of linear internal wave, at least for those three models. With the improved method, the wavefunction curves for the Pacific model had also been built.

  19. Linear scaling calculation of band edge states and doped semiconductors.

    Science.gov (United States)

    Xiang, H J; Yang, Jinlong; Hou, J G; Zhu, Qingshi

    2007-06-28

    Linear scaling methods provide total energy, but no energy levels and canonical wave functions. From the density matrix computed through the density matrix purification methods, we propose an order-N [O(N)] method for calculating both the energies and wave functions of band edge states, which are important for optical properties and chemical reactions. In addition, we also develop an O(N) algorithm to deal with doped semiconductors based on the O(N) method for band edge states calculation. We illustrate the O(N) behavior of the new method by applying it to boron nitride (BN) nanotubes and BN nanotubes with an adsorbed hydrogen atom. The band gap of various BN nanotubes are investigated systematically and the acceptor levels of BN nanotubes with an isolated adsorbed H atom are computed. Our methods are simple, robust, and especially suited for the application in self-consistent field electronic structure theory.

  20. FastSP: linear time calculation of alignment accuracy.

    Science.gov (United States)

    Mirarab, Siavash; Warnow, Tandy

    2011-12-01

    Multiple sequence alignment is a basic part of much biological research, including phylogeny estimation and protein structure and function prediction. Different alignments on the same set of unaligned sequences are often compared, sometimes in order to assess the accuracy of alignment methods or to infer a consensus alignment from a set of estimated alignments. Three of the standard techniques for comparing alignments, Developer, Modeler and Total Column (TC) scores can be derived through calculations of the set of homologies that the alignments share. However, the brute-force technique for calculating this set is quadratic in the input size. The remaining standard technique, Cline Shift Score, inherently requires quadratic time. In this article, we prove that each of these scores can be computed in linear time, and we present FastSP, a linear-time algorithm for calculating these scores. Even on the largest alignments we explored (one with 50 000 sequences), FastSP completed <2 min and used at most 2 GB of the main memory. The best alternative is qscore, a method whose empirical running time is approximately the same as FastSP when given sufficient memory (at least 8 GB), but whose asymptotic running time has never been theoretically established. In addition, for comparisons of large alignments under lower memory conditions (at most 4 GB of main memory), qscore uses substantial memory (up to 10 GB for the datasets we studied), took more time and failed to analyze the largest datasets. The open-source software and executables are available online at http://www.cs.utexas.edu/~phylo/software/fastsp/. tandy@cs.utexas.edu.

  1. Linear Response Laws and Causality in Electrodynamics

    Science.gov (United States)

    Yuffa, Alex J.; Scales, John A.

    2012-01-01

    Linear response laws and causality (the effect cannot precede the cause) are of fundamental importance in physics. In the context of classical electrodynamics, students often have a difficult time grasping these concepts because the physics is obscured by the intermingling of the time and frequency domains. In this paper, we analyse the linear…

  2. Optical linear response function with linear and diagonal quadratic electron-vibration coupling in mixed quantum-classical systems.

    Science.gov (United States)

    Toutounji, Mohamad

    2004-08-01

    Optical linear response function of linearly and quadratically coupled mixed quantum-classical condensed phase systems is derived. The linear response function is derived using Kapral's formalism of statistical mechanics in mixed quantum-classical systems. Our mixed quantum-classical linear dipole moment correlation function J(t) is compared with the full quantum J(t) [Y. J. Yan and S. Mukamel, J. Chem. Phys. 85, 5908 (1986)] in the high temperature limit. Model calculations and discussion of our results are presented. Various formulas of Franck-Condon factors for both linear and quadratic coupling are discussed. (c) 2004 American Institute of Physics.

  3. Linear density response function in the projector augmented wave method

    DEFF Research Database (Denmark)

    Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel;

    2011-01-01

    We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single......-particle eigenstates can be expanded on a real space grid or in atomic-orbital basis for increased efficiency. The exchange-correlation kernel is treated at the level of the adiabatic local density approximation (ALDA) and crystal local field effects are included. The calculated static and dynamical dielectric...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

  4. Responsive gelation of hydrophobized linear polymer

    DEFF Research Database (Denmark)

    Madsen, Claus Greve; Toeth, Joachim; Jørgensen, Lene;

    In this study we present the rheological properties of a physically linked polymer network, composed of linear hydrophilic chains, modified with hydrophobic moieties in each end. Solutions of the polymer in ethanol-water mixtures showed Newtonian behaviour up to about 99 % ethanol, with the highest...... viscosity observed in a 1:1 mixture of ethanol and water. In pure ethanol, the polymer forms a thermo-responsive, non-Newtonian gel, which collapses upon addition of as little as 1 % water or heating to about 40 °C....

  5. The calculation of steady non-linear transonic flow over finite wings with linear theory aerodynamics

    Science.gov (United States)

    Cunningham, A. M., Jr.

    1976-01-01

    The feasibility of calculating steady mean flow solutions for nonlinear transonic flow over finite wings with a linear theory aerodynamic computer program is studied. The methodology is based on independent solutions for upper and lower surface pressures that are coupled through the external flow fields. Two approaches for coupling the solutions are investigated which include the diaphragm and the edge singularity method. The final method is a combination of both where a line source along the wing leading edge is used to account for blunt nose airfoil effects; and the upper and lower surface flow fields are coupled through a diaphragm in the plane of the wing. An iterative solution is used to arrive at the nonuniform flow solution for both nonlifting and lifting cases. Final results for a swept tapered wing in subcritical flow show that the method converges in three iterations and gives excellent agreement with experiment at alpha = 0 deg and 2 deg. Recommendations are made for development of a procedure for routine application.

  6. A new approach to calculating spatial impulse responses

    DEFF Research Database (Denmark)

    Jensen, Jørgen Arendt

    1997-01-01

    Using linear acoustics the emitted and scattered ultrasound field can be found by using spatial impulse responses as developed by Tupholme (1969) and Stepanishen (1971). The impulse response is calculated by the Rayleigh integral by summing the spherical waves emitted from all of the aperture...... of the emitting aperture. Summing the angles of the arcs within the aperture readily yields the spatial impulse response for a point in space. The approach makes is possible to make very general calculation routines for arbitrary, flat apertures in which the outline of the aperture is either analytically...... be used for finding analytic solutions to the spatial impulse response for new geometries of, for example, ellipsoidal shape. The approach also makes it easy to incorporate any apodization function and the effect from different transducers baffle mountings. Examples of spatial impulse responses...

  7. Linear response at the 4-component relativistic level

    DEFF Research Database (Denmark)

    Saue, T.; Jensen, Hans Jørgen Aagaard

    2003-01-01

    The theory, implementation, and application of linear response at the 4-component relativistic closed-shell Hartree-Fock level based on the concept of quasienergy and time averaging are reported. As such, an efficient AO-driven algorithm is obtained by assigning specific Hermiticity and time...... reversal symmetry to the trial vectors used in the solution of the reduced response equations. The given implementation has a quite general structure and thereby allows the calculation of a wide range of second-order properties such as polarizabilities, magnetizabilities, as well as NMR parameters....

  8. The origin of linear scaling Fock matrix calculation with density prescreening

    Energy Technology Data Exchange (ETDEWEB)

    Mitin, Alexander V., E-mail: mitin@phys.chem.msu.ru [Chemistry Department, Moscow State University, Moscow, 119991 (Russian Federation)

    2015-12-31

    A theorem was proven, which reads that the number of nonzero two-electron integrals scales linearly with respect to the number of basis functions for large molecular systems. This permits to show that linear scaling property of the Fock matrix calculation with using density prescreening arises due to linear scaling properties of the number of nonzero two-electron integrals and the number of leading matrix elements of density matrix. This property is reinforced by employing the density prescreening technique. The use of the density difference prescreening further improves the linear scaling property of the Fock matrix calculation method. As a result, the linear scaling regime of the Fock matrix calculation can begin from the number of basis functions of 2000–3000 in dependence on the basis function type in molecular calculations. It was also shown that the conventional algorithm of Fock matrix calculation from stored nonzero two-electron integrals with density prescreening possesses linear scaling property.

  9. Hydration thermodynamics beyond the linear response approximation

    Science.gov (United States)

    Raineri, Fernando O.

    2016-10-01

    The solvation energetics associated with the transformation of a solute molecule at infinite dilution in water from an initial state A to a final state B is reconsidered. The two solute states have different potentials energies of interaction, {{\\Psi}\\text{A}} and {{\\Psi}\\text{B}} , with the solvent environment. Throughout the A \\to B transformation of the solute, the solvation system is described by a Hamiltonian H≤ft(ξ \\right) that changes linearly with the coupling parameter ξ. By focusing on the characterization of the probability density {{\\wp}ξ}≤ft( y\\right) that the dimensionless perturbational solute-solvent interaction energy Y=β ≤ft({{\\Psi}\\text{B}}-{{\\Psi}\\text{A}}\\right) has numerical value y when the coupling parameter is ξ, we derive a hierarchy of differential equation relations between the ξ-dependent cumulant functions of various orders in the expansion of the appropriate cumulant generating function. On the basis of this theoretical framework we then introduce an inherently nonlinear solvation model for which we are able to find analytical results for both {{\\wp}ξ} ≤ft( y\\right) and for the solvation thermodynamic functions. The solvation model is based on the premise that there is an upper or a lower bound (depending on the nature of the interactions considered) to the amplitude of the fluctuations of Y in the solution system at equilibrium. The results reveal essential differences in behavior for the model when compared with the linear response approximation to solvation, particularly with regards to the probability density {{\\wp}ξ} ≤ft( y\\right) . The analytical expressions for the solvation properties show, however, that the linear response behavior is recovered from the new model when the room for the thermal fluctuations in Y is not restricted by the existence of a nearby bound. We compare the predictions of the model with the results from molecular dynamics computer simulations for aqueous solvation, in

  10. Calculation of transonic flow in a linear cascade

    Science.gov (United States)

    Donovan, L. F.

    1984-01-01

    Turbomachinery blade designs are becoming more aggressive in order to achieve higher loading and greater range. New analysis tools are required to cope with these heavily loaded blades that may operate with a thin separated region near the trailing edge on the suction surface. An existing, viscous airfoil code was adapted to cascade conditions in an attempt to provide this capability. Comparisons with recently obtained data show that calculated and experimental surface Mach numbers were in good agreement but loss coefficients and outlet air angles were not. Previously announced in STAR as N84-24539

  11. NUMERICAL CALCULATIONS IN GEOMECHANICS APPLICABLE TO LINEAR STRUCTURES

    Directory of Open Access Journals (Sweden)

    Vlasov Aleksandr Nikolaevich

    2012-10-01

    Full Text Available The article covers the problem of applicability of finite-element and engineering methods to the development of a model of interaction between pipeline structures and the environment in the complex conditions with a view to the simulation and projection of exogenous geological processes, trustworthy assessment of their impacts on the pipeline, and the testing of varied calculation methodologies. Pipelining in the areas that have a severe continental climate and permafrost soils is accompanied by cryogenic and exogenous processes and developments. It may also involve the development of karst and/or thermokarst. The adverse effect of the natural environment is intensified by the anthropogenic impact produced onto the natural state of the area, causing destruction of forests and other vegetation, changing the ratio of soils in the course of the site planning, changing the conditions that impact the surface and underground waters, and causing the thawing of the bedding in the course of the energy carrier pumping, etc. The aforementioned consequences are not covered by effective regulatory documents. The latter constitute general and incomplete recommendations in this respect. The appropriate mathematical description of physical processes in complex heterogeneous environments is a separate task to be addressed. The failure to consider the above consequences has repeatedly caused both minor damages (denudation of the pipeline, insulation stripping and substantial accidents; the rectification of their consequences was utterly expensive. Pipelining produces a thermal impact on the environment; it may alter the mechanical properties of soils and de-frost the clay. The stress of the pipeline is one of the principal factors that determines its strength and safety. The pipeline stress exposure caused by loads and impacts (self-weight, internal pressure, etc. may be calculated in advance, and the accuracy of these calculations is sufficient for practical

  12. Computational Aspects of Sensitivity Calculations in Linear Transient Structural Analysis. Ph.D. Thesis

    Science.gov (United States)

    Greene, William H.

    1989-01-01

    A study has been performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semianalytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models.

  13. Linear response, multi-order grating interferometry using a reversal shearing imaging system.

    Science.gov (United States)

    Tao, Zhang; Tan, Jiubin; Cui, Jiwen

    2015-10-01

    Linear response, multi-order grating interferometry is proposed to measure grating displacement. The system, a combination of a reversal shearing interferometer and an imaging system, enables calculating multi-order, integrated intensity signals with a linear waveform response. A theoretical multi-order model for the linear response signal analysis is presented with a Fourier series expansion. The results of the experiment, which prove the validity of the theoretical model, indicate a linear response to displacement with a linearity of 98.7% and a resolution of 10 nm. We conclude that the proposed method enables the development of a new class of potent linear response grating interferometry for displacement metrology.

  14. Slope Safety Calculation With A Non-Linear Mohr Criterion Using Finite Element Method

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars

    2005-01-01

    Safety factors for soil slopes are calculated using a non-linear Mohr envelope. The often used linear Mohr-Coulomb envelope tends to overestimate the safety as the material parameters are usually determined at much higher stress levels, than those present at slope failure. Experimental data...

  15. Slope Safety Calculation With A Non-Linear Mohr Criterion Using Finite Element Method

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars

    2005-01-01

    Safety factors for soil slopes are calculated using a non-linear Mohr envelope. The often used linear Mohr-Coulomb envelope tends to overestimate the safety as the material parameters are usually determined at much higher stress levels, than those present at slope failure. Experimental data...

  16. Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

    Science.gov (United States)

    Xiang, H J; Li, Zhenyu; Liang, W Z; Yang, Jinlong; Hou, J G; Zhu, Qingshi

    2006-06-21

    We have developed a linear scaling algorithm for calculating maximally localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.

  17. Calculation of wing spars of variable cross-section and linear load

    Science.gov (United States)

    Kirste, Leon

    1925-01-01

    The calculation of wing spars of constant cross-section and load has been thoroughly treated by a large number of authors. Such is not the case,however, regarding the calculation of wing spars whose section and linear load diminish toward the ends, as in wings of trapezoidal contour and decreasing section.

  18. Linear scaling calculation of an n-type GaAs quantum dot.

    Science.gov (United States)

    Nomura, Shintaro; Iitaka, Toshiaki

    2007-09-01

    A linear scale method for calculating electronic properties of large and complex systems is introduced within a local density approximation. The method is based on the Chebyshev polynomial expansion and the time-dependent method, which is tested on the calculation of the electronic structure of a model n-type GaAs quantum dot.

  19. A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants

    Science.gov (United States)

    Cooper, Paul D.

    2010-01-01

    A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…

  20. A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants

    Science.gov (United States)

    Cooper, Paul D.

    2010-01-01

    A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…

  1. Non-linear stochastic response of a shallow cable

    DEFF Research Database (Denmark)

    Larsen, Jesper Winther; Nielsen, Søren R.K.

    2004-01-01

    The paper considers the stochastic response of geometrical non-linear shallow cables. Large rain-wind induced cable oscillations with non-linear interactions have been observed in many large cable stayed bridges during the last decades. The response of the cable is investigated for a reduced two-degrees-of-freedom...

  2. Problem of probabilistic calculation of the design on linearly and non-linearly deformable basis with casual parameters

    Directory of Open Access Journals (Sweden)

    Mkrtychev Oleg Vartanovich

    Full Text Available In the article the problem of calculation of a construction basis system in case of earthquake is considered taking into account casual properties of basis soil in various points of the soil body. As a stochastic function in the calculation of linearly deformable basis, the deformation module, which accepts different values in the direction x, y, z, was chosen. In the calculation of the system on non-linearly deformable basis as incidentally distributed sizes the following parameters were accepted: deformation module, shear modulus, specific adhesion, angle of internal friction. The authors of the article offer to consider initial seismic influence in the form of casual stationary process. In order to solve such problems modern software systems are proposed that solve differential equations of motion via direct integration with explicit schemes. The calculation in this case will be held on the synthesized accelerograms. A short review of the task solution of the beam lying on elastic basis, which was received by D.N. Sobolev at casual distribution of pastel coefficient in the direction x, is provided in article. In order to define the objective, D.N. Sobolev gives expressions for a population mean and correlation function of stochastic function. As a result of the task solution population means and dispersions of function of movements and its derivatives were received. The problem formulation considered in the article is more complicated, but at the same time important from a practical standpoint.

  3. Random Response of Linear Viscoelastic Systems under Random Excitation

    Institute of Scientific and Technical Information of China (English)

    张天舒; 方同

    2001-01-01

    A method of analyzing random response of linear viscoelastic systems under random excitation has been presented. The covariance matrices of random responses of a single-degree-freedom linear viscoelastic system subjected to stationary white noise and filtered white noise excitations have been obtained in closed form. For illustration, a numerical example has been included. It is observed that viscoelasticity has damping effect on the mean square random responses of the system, the higher is viscoelastic behavior, the higher the damping effect.

  4. Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.

    Science.gov (United States)

    Wang, Hao; Yang, Weitao

    2016-06-14

    We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniform external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics' force fields and nontransferable molecule-specific atomic polarizabilities.

  5. Linear and nonlinear optical response of spherical anisotropic semiconductor microcrystallites

    Science.gov (United States)

    Ramaniah, Lavanya M.; Nair, Selvakumar V.; Rustagi, Kailash C.

    1989-12-01

    We present a phenomenological theory of the linear and nonlinear optical properties associated with the Fröhlich resonances of an optically anisotropic, spherical semiconductor crystallite. Using the Maxwell-Garnett approach, we calculate the effective dielectric function of a composite medium containing such crystallites. To study the effect of anisotropy, we take CdS and CdSe quantum dots as examples for the inclusions, and use a two-resonance model for the dielectric function. Even for randomly oriented inclusions, the Fröhlich resonances split as a result of anisotropic local-field corrections. At higher laser intensities, absorption saturation leads to bistability or tristability in the optical response of individual crystallites, while the response of the composite medium with randomly oriented inclusions shows multistability, with many intermediate branches. The nonlinear response of such a composite medium also exhibits a new kind of orientation-induced broadening of resonances. We also find that tristability is possible in another kind of inhomogeneous material, viz., a composite medium containing two types of isotropic spherical crystallites.

  6. Linearity of dose-response relationships for human carcinogenic exposures

    Energy Technology Data Exchange (ETDEWEB)

    Smith, A.H. (Univ. of California, Berkeley (USA))

    The shape of dose-response relationships is a critical factor in considering cancer risks for the work place and environmental exposure to carcinogens. Markedly different risk estimates result from assumptions of linearity versus sublinear and threshold assumptions. This paper presents evidence that the relationship between the relative risk of development of cancer and the dose rate to carcinogenic exposures is frequently linear with no evidence for thresholds. Dose-response relationships from four studies of asbestos and lung cancer were examined, all of which were consistent with a linear relationship. Analysis of the relationship between the relative risk of lung cancer and exposure to nickel in a smelter study, selected because of relatively good exposure data, demonstrated a close agreement with a linear relationship. The relationship between the level of arsenic in drinking wter and the prevalence of skin cancer also was linear for males in the highest prevalence age group in Taiwan, although there was some evidence of sublinearity for females and younger persons. Also, the relationships between the number of cigarettes smoked per day and the relative risk of lung cancer was very close to linear in many studies. The analysis of these and other studies involving human exposure to carcinogens provides empirical evidence for linearity when the response variable is a rate ratio measure, rather than a risk difference measure. Linearity in dose-response is biologically plausible, without invoking a one-hit model. Except in special circumstances. the epidemiological evidence supports linear extrapolation of cancer relative risks.

  7. Slope Safety Factor Calculations With Non-Linear Yield Criterion Using Finite Elements

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars

    2006-01-01

    The factor of safety for a slope is calculated with the finite element method using a non-linear yield criterion of the Hoek-Brown type. The parameters of the Hoek-Brown criterion are found from triaxial test data. Parameters of the linear Mohr-Coulomb criterion are calibrated to the same triaxial...... are carried out at much higher stress levels than present in a slope failure, this leads to the conclusion that the use of the non-linear criterion leads to a safer slope design...

  8. Slope Safety Factor Calculations With Non-Linear Yield Criterion Using Finite Elements

    DEFF Research Database (Denmark)

    Clausen, Johan Christian; Damkilde, Lars

    2006-01-01

    The factor of safety for a slope is calculated with the finite element method using a non-linear yield criterion of the Hoek-Brown type. The parameters of the Hoek-Brown criterion are found from triaxial test data. Parameters of the linear Mohr-Coulomb criterion are calibrated to the same triaxial...... are carried out at much higher stress levels than present in a slope failure, this leads to the conclusion that the use of the non-linear criterion leads to a safer slope design....

  9. Slope Safety Factor Calculations With Non-Linear Yield Criterion Using Finite Elements

    DEFF Research Database (Denmark)

    Clausen, Johan Christian; Damkilde, Lars

    2006-01-01

    The factor of safety for a slope is calculated with the finite element method using a non-linear yield criterion of the Hoek-Brown type. The parameters of the Hoek-Brown criterion are found from triaxial test data. Parameters of the linear Mohr-Coulomb criterion are calibrated to the same triaxial...... are carried out at much higher stress levels than present in a slope failure, this leads to the conclusion that the use of the non-linear criterion leads to a safer slope design....

  10. Slope Safety Factor Calculations With Non-Linear Yield Criterion Using Finite Elements

    DEFF Research Database (Denmark)

    Clausen, Johan; Damkilde, Lars

    2006-01-01

    The factor of safety for a slope is calculated with the finite element method using a non-linear yield criterion of the Hoek-Brown type. The parameters of the Hoek-Brown criterion are found from triaxial test data. Parameters of the linear Mohr-Coulomb criterion are calibrated to the same triaxial...... are carried out at much higher stress levels than present in a slope failure, this leads to the conclusion that the use of the non-linear criterion leads to a safer slope design...

  11. Calculation of molecular response properties with the second-order coupled perturbed electron propagator

    Energy Technology Data Exchange (ETDEWEB)

    Deleuze, M.S.; Pickup, B.T.; Wilton, D.J.

    2000-04-05

    The authors present the theory of the electron propagator perturbed by an external electric field and show how it can be used to calculate a variety of one-electron linear response properties that are accurate through second order in electron correlation. Some illustrative calculations are discussed.

  12. Effect of chamber enclosure time on soil respiration flux: A comparison of linear and non-linear flux calculation methods

    Science.gov (United States)

    Kandel, Tanka P.; Lærke, Poul Erik; Elsgaard, Lars

    2016-09-01

    One of the shortcomings of closed chamber methods for soil respiration (SR) measurements is the decreased CO2 diffusion rate from soil to chamber headspace that may occur due to increased chamber CO2 concentrations. This feedback on diffusion rate may lead to underestimation of pre-deployment fluxes by linear regression techniques. Thus, usually the cumulative flux curve becomes downward concave due to the decreased gas diffusion rate. Non-linear models based on biophysical theory usually fit to such curvatures and may reduce the underestimation of fluxes. In this study, we examined the effect of increasing chamber enclosure time on SR flux rates calculated using a linear, an exponential and a revised Hutchinson and Mosier model (HMR). Soil respiration rates were measured with a closed chamber in combination with an infrared gas analyzer. During SR flux measurements the chamber was placed on fixed collars, and CO2 concentration in the chamber headspace were recorded at 1-s intervals for 45 min. Fluxes were measured in different soil types (sandy, sandy loam and organic soils), and for various manipulations (tillage, rain and drought) and soil conditions (temperature and moisture) to obtain a range of fluxes with different shapes of flux curves. The linear method provided more stable flux results during short enclosure times (few min) but underestimated initial fluxes by 15-300% after 45 min deployment time. Non-linear models reduced the underestimation as average underestimation was only about 10% after 45 min for regular flux curves. For irregular flux curves with a rapid increase in CO2 concentration immediately after chamber deployment it was shown that short enclosure times were prone to overestimation of pre-deployment fluxes, but this was mitigated by longer enclosure times (>10-15 min).

  13. Numerical calculation of primary slot leakage inductance of a Single-sided HTS linear induction motor used for linear metro

    Science.gov (United States)

    Li, Dong; Wen, Yinghong; Li, Weili; Fang, Jin; Cao, Junci; Zhang, Xiaochen; Lv, Gang

    2017-03-01

    In the paper, the numerical method calculating asymmetric primary slot leakage inductances of Single-sided High-Temperature Superconducting (HTS) Linear Induction Motor (HTS LIM) is presented. The mathematical and geometric models of three-dimensional nonlinear transient electromagnetic field are established and the boundary conditions are also given. The established model is solved by time-stepping Finite Element Method (FEM). Then, the three-phase asymmetric primary slot leakage inductances under different operation conditions are calculated by using the obtained electromagnetic field distribution. The influences of the special effects such as longitudinal end effects, transversal edge effects, etc. on the primary slot leakage inductance are investigated. The presented numerical method is validated by experiments carried out on a 3.5 kW prototype with copper wires which has the same structures with the HTS LIM.

  14. A FORTRAN program for calculating nonlinear seismic ground response

    Science.gov (United States)

    Joyner, William B.

    1977-01-01

    The program described here was designed for calculating the nonlinear seismic response of a system of horizontal soil layers underlain by a semi-infinite elastic medium representing bedrock. Excitation is a vertically incident shear wave in the underlying medium. The nonlinear hysteretic behavior of the soil is represented by a model consisting of simple linear springs and Coulomb friction elements arranged as shown. A boundary condition is used which takes account of finite rigidity in the elastic substratum. The computations are performed by an explicit finite-difference scheme that proceeds step by step in space and time. A brief program description is provided here with instructions for preparing the input and a source listing. A more detailed discussion of the method is presented elsewhere as is the description of a different program employing implicit integration.

  15. The numerical calculation of storage and loss compliance from creep data for linear viscoelastic materials

    NARCIS (Netherlands)

    Schwarzl, F.R.

    1969-01-01

    Numerical formulae are given for calculation of storage and loss compliance from the course of the creep compliance for linear viscoelastic materials. These formulae involve values of the creep compliance at times which are equally spaced on a logarithmic time scale. The ratio between succeeding

  16. Engineering method of calculation and choice of main parameters of the linear induction accelerator inductors

    Directory of Open Access Journals (Sweden)

    В.Т. Чемерис

    2006-04-01

    Full Text Available  There is a method of simplified calculation and design parameters choice elaborated in this article with corresponding basing for the induction system of electron-beam sterilizer on the base of linear induction accelerator taking into account the parameters of magnetic material for production of cores and parameters of pulsed voltage.

  17. Calculation of free field response spectrum from bed rock response spectrum directly for horizontally-layered site using equivalent linear method%成层场地由基岩反应谱直接计算地表反应谱的等效线性化方法

    Institute of Scientific and Technical Information of China (English)

    邢海灵; 蒋通; 姚东生; 耿传智

    2012-01-01

    以太平洋地震工程中心NGA强震数据库为基础,同时收集并分析处理了2008年汶川地震和2011年日本太平洋冲地震的强震记录。通过对近4000个水平地震记录的分析,获得了水平地震动峰值速度(PGV)与阻尼比5%的最大拟速度谱值的简便统计关系式,并与已有研究进行对比验证了该公式的适用性。为了将该公式应用到场地地震反应分析中,用该关系式对近场强震记录进行了回归分析并验证了其适用性。对于水平成层场地,利用笔者提出的PGV与最大拟速度谱的关系式以及速度与应变的近似关系,可由该层的反应谱计算其等效应变,从而可按照等效线性化方法的原理求得传递函数。以加速度反应谱与功率谱密度函数之间的相互转换关系为基础,以功率谱为载体,假定输入地震动为平稳随机过程,根据随机振动理论可由传递函数和输入功率谱算得各层的反应谱。对实际工程场地和竖向钻孔场地的分析表明,该方法有较好的计算精度和适用性。%A stable relationship between the peak ground velocity (PGV) and the 5%-damped maximum pseudo-spectral velocity (maxPSV) is presented based on analysis of horizontal records of PEER NGA project as well as those strong motion records of Wenchuan M8.0 Earthquake (2008) and the M9.0 Earthquake near the East Coast of Honshu, Japan. The validity and the applicability of this relationship are inspected using near-source records. This relationship is validated by comparison with the former work. A new approach to calculate the free field response spectrum directly from the bed rock response spectrum at a horizontal layered site is presented using the following iterative procedure: firstly, using the standard equivalent linear method model and the assumed strain level at the center of each layer, the transfer functions are determined for a unit input specified at the bed rock

  18. Accelerated complete-linearization method for calculating NLTE model stellar atmospheres

    Science.gov (United States)

    Hubeny, I.; Lanz, T.

    1992-01-01

    Two approaches to accelerating the method of complete linearization for calculating NLTE model stellar atmospheres are suggested. The first one, the so-called Kantorovich variant of the Newton-Raphson method, consists of keeping the Jacobi matrix of the system fixed, which allows us to calculate the costly matrix inversions only a few times and then keep them fixed during the subsequent computations. The second method is an application of the Ng acceleration. Both methods are extremely easy to implement with any model atmosphere code based on complete linearization. It is demonstrated that both methods, and especially their combination, yield a rapidly and globally convergent algorithm, which takes 2 to 5 times less computer time, depending on the model at hand and the required accuracy, than the ordinary complete linearization. Generally, the time gain is more significant for more complicated models. The methods were tested for a broad range of atmospheric parameters, and in all cases they exhibited similar behavior. Ng acceleration applied on the Kantorovich variant thus offers a significant improvement of the standard complete-linearization method, and may now be used for calculating relatively involved NLTE model stellar atmospheres.

  19. Linear scaling 3D fragment method for large-scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Wang, Lin-Wang; Lee, Byounghak; Shan, HongZhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David

    2008-07-11

    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39% of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N{sup 3}) methods, and the potential for petascale computation using the LS3DF method.

  20. A single-source photon source model of a linear accelerator for Monte Carlo dose calculation.

    Science.gov (United States)

    Nwankwo, Obioma; Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

    2017-01-01

    To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm.

  1. LINEARIZING THE RESPONSE OF THE NSRL SYNCHRONOUS RECYCLING-INTEGRATORS.

    Energy Technology Data Exchange (ETDEWEB)

    ODDO, P.; RUSEK, A.; RUSSO, T.

    2005-05-16

    The Lawrence Berkeley National Laboratory (LBNL) designed recycling-integrators used for the NASA Space Radiation Laboratory (NSRL) dosimetry feature excellent linearity. However, switching transients in the balancing source add a duty-cycle dependence to the response that manifests as a non-linearity near mid-scale and a slope-change above mid-scale. The onset of this non-linearity limits the typical usable dynamic range. Measurements during a recent run showed that at higher intensities the recycling-integrators would operate in the non-linear region enough to exceed the desired tolerance and over count the dose. This report will show how a FPGA, which implements the scalars, was used to compensate the non-linearity allowing higher dose-rates by effectively doubling the dynamic range of the dosimetry system.

  2. Transient Response Model of Standing Wave Piezoelectric Linear Ultrasonic Motor

    Institute of Scientific and Technical Information of China (English)

    SHI Yunlai; CHEN Chao; ZHAO Chunsheng

    2012-01-01

    A transient response model for describing the starting and stopping characteristics of the standing wave piezoelectric linear ultrasonic motor was presented.Based on the contact dynamic model,the kinetic equation of the motor was derived.The starting and stopping characteristics of the standing wave piezoelectric linear ultrasonic motor according to different loads,contact stiffness and inertia mass were described and analyzed,respectively.To validate the transient response model,a standing wave piezoelectric linear ultrasonic motor based on in-plane modes was used to carry out the simulation and experimental study.The corresponding results showed that the simulation of the motor performances based on the proposed model agreed well with the experimental results.This model will helpful to improve the stepping characteristics and the control flexibility of the standing wave piezoelectric linear ultrasonic motor.

  3. Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Lee, Byounghak; Shan, Hongzhang; Zhao, Zhengji; Meza, Juan; Strohmaier, Erich; Bailey, David H.

    2008-07-01

    We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39percent of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFTcalculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N3) methods, and the potential for petascale computation using the LS3DF method.

  4. Coefficients calculation of the best linear method for recovery of bounded analytic functions in a circle

    Directory of Open Access Journals (Sweden)

    Ovchintsev Mikhail Petrovich

    2014-04-01

    Full Text Available This paper considers the problem of optimal recovery of bounded analytic functions. Namely, the values of these functions are determined at the point from their values at n given points lying in the unit circle. At first, we recall the necessary basic concepts: error of approximation by some method (which is a complex function of n complex variables, the best approximation method. Some theorems from the works of K.U. Osipenko are discussed: on the existence of a best linear approximation method and on calculating the error of best recovery method. After that we write out the formula for finding the error of best approximation method of bounded analytic functions in a unit circle. The lemma of conformal invariance of optimal recovery problem of these functions follows. We prove that under conformal mapping of the unit circle onto itself the error of the best approximation method before mapping coincides with the error of the best approximation method after mapping. It is also proved that a linear best method after conformal mapping coincides with the linear best restore method before this mapping (wherein the problem of optimal recovery after mapping is considered on the images of n given points lying in the original unit circle. Finally, we consider the problem of optimal recovery of bounded analytic functions in a circle in special case when the given points coincide with the vertices of a regular n-gon, and the point itself coincides with its center (which coincides with the origin. We prove that all the coefficients of the best linear method in this case are identical (wherein we apply the lemma of conformal invariance of optimal recovery problem of bounded analytic functions. The formulas for calculating these coefficients are given (for this purpose we write out an integral. The result is the smart, simple formulas for calculating the coefficients of the best linear approximation method for this particular case.

  5. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    Science.gov (United States)

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  6. Solution of dense systems of linear equations in electromagnetic scattering calculations

    Energy Technology Data Exchange (ETDEWEB)

    Rahola, J. [Center for Scientific Computing, Espoo (Finland)

    1994-12-31

    The discrete-dipole approximation (DDA) is a method for calculating the scattering of light by an irregular particle. The DDA has been used for example in calculations of optical properties of cosmic dust. In this method the particle is approximated by interacting electromagnetic dipoles. Computationally the DDA method includes the solution of large dense systems of linear equations where the coefficient matrix is complex symmetric. In the author`s work, the linear systems of equations are solved by various iterative methods such as the conjugate gradient method applied to the normal equations and QMR. The linear systems have rather low condition numbers due to which many iterative methods perform quite well even without any preconditioning. Some possible preconditioning strategies are discussed. Finally, some fast special methods for computing the matrix-vector product in the iterative methods are considered. In some cases, the matrix-vector product can be computed with the fast Fourier transform, which enables the author to solve dense linear systems of hundreds of thousands of unknowns.

  7. Note: A high dynamic range, linear response transimpedance amplifier.

    Science.gov (United States)

    Eckel, S; Sushkov, A O; Lamoreaux, S K

    2012-02-01

    We have built a high dynamic range (nine decade) transimpedance amplifier with a linear response. The amplifier uses junction-gate field effect transistors (JFETs) to switch between three different resistors in the feedback of a low input bias current operational amplifier. This allows for the creation of multiple outputs, each with a linear response and a different transimpedance gain. The overall bandwidth of the transimpedance amplifier is set by the bandwidth of the most sensitive range. For our application, we demonstrate a three-stage amplifier with transimpedance gains of approximately 10(9)Ω, 3 × 10(7)Ω, and 10(4)Ω with a bandwidth of 100 Hz.

  8. Robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming.

    Science.gov (United States)

    Baran, Richard; Northen, Trent R

    2013-10-15

    Untargeted metabolite profiling using liquid chromatography and mass spectrometry coupled via electrospray ionization is a powerful tool for the discovery of novel natural products, metabolic capabilities, and biomarkers. However, the elucidation of the identities of uncharacterized metabolites from spectral features remains challenging. A critical step in the metabolite identification workflow is the assignment of redundant spectral features (adducts, fragments, multimers) and calculation of the underlying chemical formula. Inspection of the data by experts using computational tools solving partial problems (e.g., chemical formula calculation for individual ions) can be performed to disambiguate alternative solutions and provide reliable results. However, manual curation is tedious and not readily scalable or standardized. Here we describe an automated procedure for the robust automated mass spectra interpretation and chemical formula calculation using mixed integer linear programming optimization (RAMSI). Chemical rules among related ions are expressed as linear constraints and both the spectra interpretation and chemical formula calculation are performed in a single optimization step. This approach is unbiased in that it does not require predefined sets of neutral losses and positive and negative polarity spectra can be combined in a single optimization. The procedure was evaluated with 30 experimental mass spectra and was found to effectively identify the protonated or deprotonated molecule ([M + H](+) or [M - H](-)) while being robust to the presence of background ions. RAMSI provides a much-needed standardized tool for interpreting ions for subsequent identification in untargeted metabolomics workflows.

  9. Calculation of electric field gradients in some linear molecules using semi-empirical scfmo formalisms

    Science.gov (United States)

    Thankachan, P. P.; Narasimhan, P. T.

    The electric field gradients (EFG) at the D. Li. N and O sites in the linear molecules LID, DF, DCN, DCCD. OCCF, N 2, CO and NCCN have been rigorously evaluated with the inclusion of all integrals using four different semi-empirical SCFMO methods with a view to assess their suitability for EFG calculations. The methods chosen are the CNDO/2 and INDO methods of Pople, a method using explicitly orthogonalised AO's and distinguishing s and p orbitals in the valence shell due to Nanda and Narasimhan (NN-INDO) and a reparametrisation of the same using Clementi-Raimondi exponents. It is found that orbital exponents play a crucial role in semi-empirical EFG calculations. Use of explicitly orthogonalised basis sets as in the NN-INDO schemes is seen to improve the EFG values for the first-row atoms. A few comments are made on population-based methods for EFG calculations.

  10. Non-linear analysis and calculation of the performance of a shelving protection system by FEM

    Science.gov (United States)

    García Nieto, P. J.; del Coz Díaz, J. J.; Vilán Vilán, J. A.; Suárez Sierra, J. L.

    2012-12-01

    The aim of this paper consists on the study, analysis and calculation of the efficiency of a shelving protection system by means of the finite element method (FEM). These shelving protection systems are intended to prevent the eventual damage due to the impacts of transport elements in motion, such as: forklifts, dumpers, hand pallet trucks, and so on. The impact loads may threaten the structural integrity of the shelving system. The present structural problem is highly non-linear, due to the simultaneous presence of the following nonlinearities: material non-linearity (plasticity in this case), geometrical non-linearity (large displacements) and contact-type boundary conditions (between the rigid body and the protection system). A total of forty eight different FEM models are built varying the thickness of the steel plate (4, 5 and 6 mm), the impact height (0.1, 0.2, 0.3 and 0.4 meters) and the impact direction (head-on collision and side impact). Once the models are solved, the stress distribution, the overall displacements and the absorbed impact energy were calculated. In order to determine the best shelving protection's candidate, some constraints must be taken into account: the maximum allowable stress (235 MPa), the maximum displacement (0.05 m) and the absorbed impact energy (400 J according to the European Standard Rule PREN-15512). Finally, the most important results are shown and conclusions of this study are exposed.

  11. Testing Linear Models for Ability Parameters in Item Response Models

    NARCIS (Netherlands)

    Glas, Cees A.W.; Hendrawan, Irene

    2005-01-01

    Methods for testing hypotheses concerning the regression parameters in linear models for the latent person parameters in item response models are presented. Three tests are outlined: A likelihood ratio test, a Lagrange multiplier test and a Wald test. The tests are derived in a marginal maximum like

  12. Conceptual DFT: chemistry from the linear response function.

    Science.gov (United States)

    Geerlings, Paul; Fias, Stijn; Boisdenghien, Zino; De Proft, Frank

    2014-07-21

    Within the context of reactivity descriptors known in conceptual DFT, the linear response function (χ(r,r')) remained nearly unexploited. Although well known, in its time dependent form, in the solid state physics and time-dependent DFT communities the study of the "chemistry" present in the kernel was, until recently, relatively unexplored. The evaluation of the linear response function as such and its study in the time independent form are highlighted in the present review. On the fundamental side, the focus is on the approaches of increasing complexity to compute and represent χ(r,r'), its visualisation going from plots of the unintegrated χ(r,r') to an atom condensed matrix. The study on atoms reveals its physical significance, retrieving atomic shell structure, while the results on molecules illustrate that a variety of chemical concepts are retrieved: inductive and mesomeric effects, electron delocalisation, aromaticity and anti-aromaticity, σ and π aromaticity,…. The applications show that the chemistry of aliphatic (saturated and unsaturated) chains, saturated and aromatic/anti-aromatic rings, organic, inorganic or metallic in nature, can be retrieved via the linear response function, including the variation of the electronic structure of the reagents along a reaction path. The connection of the linear response function with the concept of nearsightedness and the alchemical derivatives is also highlighted.

  13. Linear-response thermal time-dependent density functional theory

    CERN Document Server

    Pribram-Jones, Aurora; Burke, Kieron

    2015-01-01

    The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. This produces a natural method for generating new thermal exchange-correlation (XC) approximations.

  14. A simplified calculation procedure for mass isotopomer distribution analysis (MIDA) based on multiple linear regression.

    Science.gov (United States)

    Fernández-Fernández, Mario; Rodríguez-González, Pablo; García Alonso, J Ignacio

    2016-10-01

    We have developed a novel, rapid and easy calculation procedure for Mass Isotopomer Distribution Analysis based on multiple linear regression which allows the simultaneous calculation of the precursor pool enrichment and the fraction of newly synthesized labelled proteins (fractional synthesis) using linear algebra. To test this approach, we used the peptide RGGGLK as a model tryptic peptide containing three subunits of glycine. We selected glycine labelled in two (13) C atoms ((13) C2 -glycine) as labelled amino acid to demonstrate that spectral overlap is not a problem in the proposed methodology. The developed methodology was tested first in vitro by changing the precursor pool enrichment from 10 to 40% of (13) C2 -glycine. Secondly, a simulated in vivo synthesis of proteins was designed by combining the natural abundance RGGGLK peptide and 10 or 20% (13) C2 -glycine at 1 : 1, 1 : 3 and 3 : 1 ratios. Precursor pool enrichments and fractional synthesis values were calculated with satisfactory precision and accuracy using a simple spreadsheet. This novel approach can provide a relatively rapid and easy means to measure protein turnover based on stable isotope tracers. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  15. Calculating Higher-Order Moments of Phylogenetic Stochastic Mapping Summaries in Linear Time.

    Science.gov (United States)

    Dhar, Amrit; Minin, Vladimir N

    2017-02-08

    Stochastic mapping is a simulation-based method for probabilistically mapping substitution histories onto phylogenies according to continuous-time Markov models of evolution. This technique can be used to infer properties of the evolutionary process on the phylogeny and, unlike parsimony-based mapping, conditions on the observed data to randomly draw substitution mappings that do not necessarily require the minimum number of events on a tree. Most stochastic mapping applications simulate substitution mappings only to estimate the mean and/or variance of two commonly used mapping summaries: the number of particular types of substitutions (labeled substitution counts) and the time spent in a particular group of states (labeled dwelling times) on the tree. Fast, simulation-free algorithms for calculating the mean of stochastic mapping summaries exist. Importantly, these algorithms scale linearly in the number of tips/leaves of the phylogenetic tree. However, to our knowledge, no such algorithm exists for calculating higher-order moments of stochastic mapping summaries. We present one such simulation-free dynamic programming algorithm that calculates prior and posterior mapping variances and scales linearly in the number of phylogeny tips. Our procedure suggests a general framework that can be used to efficiently compute higher-order moments of stochastic mapping summaries without simulations. We demonstrate the usefulness of our algorithm by extending previously developed statistical tests for rate variation across sites and for detecting evolutionarily conserved regions in genomic sequences.

  16. Calculations of gamma-ray spectral profiles of linear alkanes in the positron annihilation process

    CERN Document Server

    Ma, X G

    2014-01-01

    The positron-electron annihilation gamma-ray spectra of linear alkanes CnH2n+2 (n=1-12) have been studied systematically. A profile quality (PQ) parameter, is introduced to assess the agreement between the obtained theoretical profiles and the experimental measurements in the entire region of energy shift of the spectra. Together with the Doppler shift of the gamma-ray spectra, the two parameters,PQ and Doppler shift, are able to provide a more comprehensive assessment of the calculated gamma-ray spectra with respect to available experiment. Applying the recently developed docking model, the present study determines the positrophilic electrons for individual alkanes from which the gamma-ray spectral profiles are calculated. The results achieve an excellent agreement with experiment, not only with respect to the Doppler shift, but also with respect to the gamma-ray profiles in the photon energy region up to 5 keV. The study further calculates the gamma-ray spectra of other linear alkanes in the series without ...

  17. Analytical calculation of central-axis dosimetric data for a dedicated 6-MV radiosurgery linear accelerator.

    Science.gov (United States)

    Yang, James N; Pino, Ramiro

    2008-10-01

    Narrow beams are extensively used in stereotactic radiosurgery. The accuracy of treatment planning dose calculation depends largely on how well the dosimetric data are measured during the machine commissioning. Narrow beams are characterized by the lack of lateral electronic equilibrium. The lateral electronic disequilibrium in the radiation field and detector's finite size are likely to compromise the accuracy in dose measurements in these beams. This may have a profound impact on outcome in patients who undergo stereotactic radiosurgery. To confirm the measured commissioning data for a dedicated 6-MV linear accelerator-based radiosurgery system, we developed an analytical model to calculate the narrow photon beam central-axis dose. This model is an extension of a previously reported method of Nizin and Mooij for the calculation of the absorbed dose under lateral electronic disequilibrium conditions at depth of dmax or greater. The scatter factor and tissue-maximum ratio were calculated for narrow beams using the parametrized model and compared to carefully measured results for the same beams. For narrow beam radii ranging from 0.2 to 1.5 cm, the differences between the analytical and measured scatter factors were no greater than 1.4%. In addition, the differences between the analytical and measured tissue-maximum ratios were within 3.3% for regions greater than the maximum dose depth. The estimated error of this analytical calculation was less than 2%, which is sufficient to validate measurement results.

  18. Analytical calculation of proton linear energy transfer in voxelized geometries including secondary protons.

    Science.gov (United States)

    Sanchez-Parcerisa, D; Cortés-Giraldo, M A; Dolney, D; Kondrla, M; Fager, M; Carabe, A

    2016-02-21

    In order to integrate radiobiological modelling with clinical treatment planning for proton radiotherapy, we extended our in-house treatment planning system FoCa with a 3D analytical algorithm to calculate linear energy transfer (LET) in voxelized patient geometries. Both active scanning and passive scattering delivery modalities are supported. The analytical calculation is much faster than the Monte-Carlo (MC) method and it can be implemented in the inverse treatment planning optimization suite, allowing us to create LET-based objectives in inverse planning. The LET was calculated by combining a 1D analytical approach including a novel correction for secondary protons with pencil-beam type LET-kernels. Then, these LET kernels were inserted into the proton-convolution-superposition algorithm in FoCa. The analytical LET distributions were benchmarked against MC simulations carried out in Geant4. A cohort of simple phantom and patient plans representing a wide variety of sites (prostate, lung, brain, head and neck) was selected. The calculation algorithm was able to reproduce the MC LET to within 6% (1 standard deviation) for low-LET areas (under 1.7 keV μm(-1)) and within 22% for the high-LET areas above that threshold. The dose and LET distributions can be further extended, using radiobiological models, to include radiobiological effectiveness (RBE) calculations in the treatment planning system. This implementation also allows for radiobiological optimization of treatments by including RBE-weighted dose constraints in the inverse treatment planning process.

  19. Calculation of Linear Damping Coefficients by Numerical Simulation of Steady State Experiments

    Directory of Open Access Journals (Sweden)

    arash Shadlaghani

    2016-01-01

    Full Text Available The aim of the present study is to investigate the superiority of steady tests simulations relative to the unsteady experiments, especially planar motion mechanism tests (PMM, for computing velocity-based hydrodynamics coefficients. Using CFD analysis, steady maneuvers including towing with drift and attack angles together with rotating arm tests are simulated in order to calculate the linear damping coefficients of a prototype submarine. Comparisons of the obtained results with available unsteady experimental results of the SUBOFF submarine show the reliability of the methods used in this paper. It also demonstrates the accuracy and simplicity of the present simulations due to the steady nature of simulations. In order to compute the linear damping coefficients, the simulations have been performed in small values of the attack and drift angles and angular velocities for the towing and rotating arm tests, respectively.

  20. Screening methods for linear-scaling short-range hybrid calculations on CPU and GPU architectures

    Science.gov (United States)

    Beuerle, Matthias; Kussmann, Jörg; Ochsenfeld, Christian

    2017-04-01

    We present screening schemes that allow for efficient, linear-scaling short-range exchange calculations employing Gaussian basis sets for both CPU and GPU architectures. They are based on the LinK [C. Ochsenfeld et al., J. Chem. Phys. 109, 1663 (1998)] and PreLinK [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 138, 134114 (2013)] methods, but account for the decay introduced by the attenuated Coulomb operator in short-range hybrid density functionals. Furthermore, we discuss the implementation of short-range electron repulsion integrals on GPUs. The introduction of our screening methods allows for speedups of up to a factor 7.8 as compared to the underlying linear-scaling algorithm, while retaining full numerical control over the accuracy. With the increasing number of short-range hybrid functionals, our new schemes will allow for significant computational savings on CPU and GPU architectures.

  1. Dose calculation and in-phantom measurement in BNCT using response matrix method.

    Science.gov (United States)

    Rahmani, Faezeh; Shahriari, Majid

    2011-12-01

    In-phantom measurement of physical dose distribution is very important for Boron Neutron Capture Therapy (BNCT) planning validation. If any changes take place in therapeutic neutron beam due to the beam shaping assembly (BSA) change, the dose will be changed so another group of simulations should be carried out for dose calculation. To avoid this time consuming procedure and speed up the dose calculation to help patients not wait for a long time, response matrix method was used. This procedure was performed for neutron beam of the optimized BSA as a reference beam. These calculations were carried out using the MCNPX, Monte Carlo code. The calculated beam parameters were measured for a SNYDER head phantom placed 10 cm away from beam the exit of the BSA. The head phantom can be assumed as a linear system and neutron beam and dose distribution can be assumed as an input and a response of this system (head phantom), respectively. Neutron spectrum energy was digitized into 27 groups. Dose response of each group was calculated. Summation of these dose responses is equal to a total dose of the whole neutron/gamma spectrum. Response matrix is the double dimension matrix (energy/dose) in which each parameter represents a depth-dose resulted from specific energy. If the spectrum is changed, response of each energy group may be differed. By considering response matrix and energy vector, dose response can be calculated. This method was tested for some BSA, and calculations show statistical errors less than 10%.

  2. Optimal approximation of linear systems by artificial immune response

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    This paper puts forward a novel artificial immune response algorithm for optimal approximation of linear systems. A quaternion model of artificial immune response is proposed for engineering computing. The model abstracts four elements, namely, antigen, antibody, reaction rules among antibodies, and driving algorithm describing how the rules are applied to antibodies, to simulate the process of immune response. Some reaction rules including clonal selection rules, immunological memory rules and immune regulation rules are introduced. Using the theorem of Markov chain, it is proofed that the new model is convergent. The experimental study on the optimal approximation of a stable linear system and an unstable one show that the approximate models searched by the new model have better performance indices than those obtained by some existing algorithms including the differential evolution algorithm and the multi-agent genetic algorithm.

  3. Dynamic Response of Linear Mechanical Systems Modeling, Analysis and Simulation

    CERN Document Server

    Angeles, Jorge

    2012-01-01

    Dynamic Response of Linear Mechanical Systems: Modeling, Analysis and Simulation can be utilized for a variety of courses, including junior and senior-level vibration and linear mechanical analysis courses. The author connects, by means of a rigorous, yet intuitive approach, the theory of vibration with the more general theory of systems. The book features: A seven-step modeling technique that helps structure the rather unstructured process of mechanical-system modeling A system-theoretic approach to deriving the time response of the linear mathematical models of mechanical systems The modal analysis and the time response of two-degree-of-freedom systems—the first step on the long way to the more elaborate study of multi-degree-of-freedom systems—using the Mohr circle Simple, yet powerful simulation algorithms that exploit the linearity of the system for both single- and multi-degree-of-freedom systems Examples and exercises that rely on modern computational toolboxes for both numerical and symbolic compu...

  4. Nonmonotonic Recursive Polynomial Expansions for Linear Scaling Calculation of the Density Matrix.

    Science.gov (United States)

    Rubensson, Emanuel H

    2011-05-10

    As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this letter, there is room for improvements. The key is to allow for nonmonotonicity in the recursive polynomial expansion. On the basis of this idea, new purification schemes are proposed that require only half the number of matrix-matrix multiplications compared to previous schemes. The speedup is essentially independent of the location of the chemical potential and increases with decreasing band gap.

  5. A Linear Scaling Three Dimensional Fragment Method for Large ScaleElectronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan

    2007-07-26

    We present a novel linear scaling ab initio total energyelectronic structure calculation method, which is simple to implement,easily to parallelize, and produces essentially thesame results as thedirect ab initio method, while it could be thousands of times faster.Using this method, we have studied the dipole moments of CdSe quantumdots, and found both significant bulk and surface contributions. The bulkdipole contribution cannot simply be estimated from the bulk spontaneouspolarization value by a proportional volume factor. Instead it has ageometry dependent screening effect. The dipole moment also produces astrong internal electric field which induces a strong electron holeseparation.

  6. An Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings

    CERN Document Server

    Pavanello, Michele; Visscher, Lucas; Neugebauer, Johannes

    2012-01-01

    Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the Frozen Density Embedding formulation of subsystem Density-Functional Theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against Coupled-Cluster calculations and achieves chemical accuracy for the systems considered...

  7. Covalent bonding from alchemical linear response density functional theory

    CERN Document Server

    Chang, K Y Samuel; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

    2015-01-01

    We assess the predictive accuracy of linear response based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated single bonds to hydrogen, as well as single, double, and triple bonds between main-group elements, occurring in small iso-electronic molecular spaces with atomic elements drawn from rows 2-3 in the $p$-block of the periodic table. Numerical evidence suggests that first order estimates of bonding potentials can achieve chemical accuracy if the alchemical interpolation connects molecules containing late elements in the periodic table (3$^{rd}$ and 4$^{th}$ row) and identical number of atoms and molecular geometries. For these interpolations, changes in bonding potential are near-linear in the coupling parameter, resulting in accurate Hellmann-Feynman predictions. Second order estimates for such interpolations yield worse predictions. The predictions become substantially worse if initial and final molecules differ not only in composition...

  8. Neutron dose calculation at the maze entrance of medical linear accelerator rooms.

    Science.gov (United States)

    Falcão, R C; Facure, A; Silva, A X

    2007-01-01

    Currently, teletherapy machines of cobalt and caesium are being replaced by linear accelerators. The maximum photon energy in these machines can vary from 4 to 25 MeV, and one of the great advantages of these equipments is that they do not have a radioactive source incorporated. High-energy (E > 10 MV) medical linear accelerators offer several physical advantages over lower energy ones: the skin dose is lower, the beam is more penetrating, and the scattered dose to tissues outside the target volume is smaller. Nevertheless, the contamination of undesirable neutrons in the therapeutic beam, generated by the high-energy photons, has become an additional problem as long as patient protection and occupational doses are concerned. The treatment room walls are shielded to attenuate the primary and secondary X-ray fluence, and this shielding is generally adequate to attenuate the neutrons. However, these neutrons are scattered through the treatment room maze and may result in a radiological problem at the door entrance, a high occupancy area in a radiotherapy facility. In this article, we used MCNP Monte Carlo simulation to calculate neutron doses in the maze of radiotherapy rooms and we suggest an alternative method to the Kersey semi-empirical model of neutron dose calculation at the entrance of mazes. It was found that this new method fits better measured values found in literature, as well as our Monte Carlo simulated ones.

  9. Bringing about matrix sparsity in linear-scaling electronic structure calculations.

    Science.gov (United States)

    Rubensson, Emanuel H; Rudberg, Elias

    2011-05-01

    The performance of linear-scaling electronic structure calculations depends critically on matrix sparsity. This article gives an overview of different strategies for removal of small matrix elements, with emphasis on schemes that allow for rigorous control of errors. In particular, a novel scheme is proposed that has significantly smaller computational overhead compared with the Euclidean norm-based truncation scheme of Rubensson et al. (J Comput Chem 2009, 30, 974) while still achieving the desired asymptotic behavior required for linear scaling. Small matrix elements are removed while ensuring that the Euclidean norm of the error matrix stays below a desired value, so that the resulting error in the occupied subspace can be controlled. The efficiency of the new scheme is investigated in benchmark calculations for water clusters including up to 6523 water molecules. Furthermore, the foundation of matrix sparsity is investigated. This includes a study of the decay of matrix element magnitude with distance between basis function centers for different molecular systems and different methods. The studied methods include Hartree–Fock and density functional theory using both pure and hybrid functionals. The relation between band gap and decay properties of the density matrix is also discussed.

  10. GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

    Science.gov (United States)

    Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

    2012-09-11

    In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

  11. Cosmological Horizon Modes and Linear Response in de Sitter Spacetime

    CERN Document Server

    Anderson, Paul R; Mottola, Emil

    2009-01-01

    Linearized fluctuations of quantized matter fields and the spacetime geometry around de Sitter space are considered in the case that the matter fields are conformally invariant. Taking the unperturbed state of the matter to be the de Sitter invariant Bunch-Davies state, the linear variation of the stress tensor about its self-consistent mean value serves as a source for fluctuations in the geometry through the semi-classical Einstein equations. This linear response framework is used to investigate both the importance of quantum backreaction and the validity of the semi-classical approximation in cosmology. The full variation of the stress tensor, delta T^a_b contains two kinds of terms: (1) those that depend explicitly upon the linearized metric variation delta g_{cd} through the [T^a_b, T^{cd}] causal response function; and (2) state dependent variations, independent of delta g_{cd}. For perturbations of the first kind, the criterion for the validity of the semi-classical approximation in de Sitter space is ...

  12. Synthesis, characterization and calculated non-linear optical properties of two new chalcones

    Science.gov (United States)

    Singh, Ashok Kumar; Saxena, Gunjan; Prasad, Rajendra; Kumar, Abhinav

    2012-06-01

    Two new chalcones viz 3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (1) and 3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (2) have been prepared and characterized by micro analyses, 1H NMR, IR, UV-Vis spectroscopy and single crystal X-ray. The first static hyperpolarizability (β) for both the compounds has been investigated by density functional theory (DFT). Also, the solvent-induced effects on the non-linear optical properties (NLO) were studied by using self-consistent reaction field (SCRF) method. As the solvent polarity increases, the β value increases monotonically. The electronic absorption bands of both 1 and 2 have been assigned by time dependent density functional theory (TD-DFT). Both the compounds displayed better non-linear optical (NLO) responses than the standard p-nitroaniline (pNA).

  13. Calculations of gamma-ray spectral profiles of linear alkanes in the positron annihilation process

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaoguang [Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, School of Science, Faculty of Science, Engineering and Technology, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria, 3122 (Australia); School of Physics and Optoelectronic Engineering, Ludong University, Shandong, Yantai, 264025 (China); Wang, Feng, E-mail: fwang@swin.edu.au [Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, School of Science, Faculty of Science, Engineering and Technology, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria, 3122 (Australia)

    2014-10-15

    Highlights: • The study calculates gamma-ray profiles for linear alkanes (n up to 12) quantum mechanically;. • “Profile quality” has been defined as the root-mean square deviation (RMSD) between the theoretical and the experimental results in the entire region of the profile. • Excellent agreement with measurements suggests that the theory model is applicable to predict other alkanes such as heptane (C{sub 7}H{sub 16}) etc. • The study suggested that gamma-ray spectra may be more sensitive to study smaller alkanes (and their isomers), rather than larger alkanes (i.e., n > 12). - Abstract: The positron–electron annihilation gamma-ray spectra of linear alkanes C{sub n}H{sub 2n+2} (n = 1–12) have been studied systematically. A profile quality (PQ) parameter, χ, is introduced to assess the agreement between the obtained theoretical profiles and the experimental measurements in the entire region of energy shift of the spectra. Together with the Doppler shift (Δε) of the gamma-ray spectra, the two parameters, χ and Δε, are able to provide a more comprehensive assessment of the calculated gamma-ray spectra with respect to available experiment. Applying the recently developed docking model, the present study determines the positrophilic electrons for individual alkanes from which the gamma-ray spectral profiles are calculated. The results achieve an excellent agreement with experiment, not only with respect to the Doppler shift, but also with respect to the gamma-ray profiles in the photon energy region up to 5 keV. The study further calculates the gamma-ray spectra of other linear alkanes in the series without available experimental measurements, such as heptane (C{sub 7}H{sub 16}), octane (C{sub 8}H{sub 18}), decane (C{sub 10}H{sub 22}) and undecane (C{sub 11}H{sub 24}). The results obtained show a dominance of the positrophilic electrons in the lowest occupied valence orbital (LOVO) in the positron–electron annihilation process, in agreement with

  14. A simple algorithm to calculate the pulsed sound field of a wide-band linear phased array

    Institute of Scientific and Technical Information of China (English)

    HUANG Jing; QUE Pei-wen; ZHANG Zhi-gang; LEI Hua-ming; JIN Jian-hua

    2006-01-01

    A simple algorithm using an impulse response for a rectangular piston element is discussed. The impulse response of linear phased array is obtained by summing the impulse responses of rectangular piston elements with different delay times. The output response of the linear wide-band array is equal to the convolution of impulse response functions with wide-band pulse exciting signal. Sound field distributions and impulse responses of three kinds of transducers are compared. The results can be used to optimize the parameters of the linear phased array transducers used in ultrasonic imaging in nondestructive testing (NDT).

  15. [Application of wavenumber-linear scaling to the calculated Raman frequencies of polyenes and carotenoids].

    Science.gov (United States)

    Liu, Wei-Long; Jiang, Li-Lin; Wang, Yang; He, Xing; Song, Yun-Fei; Zheng, Zhi-Ren; Yang, Yan-Qiang; Zhao, Lian-Cheng

    2013-08-01

    Raman spectra of two typical carotenoids (beta-carotene and lutein) and some short (n = 2-5) polyenes were calculated using density functional theory. The wavenumber-linear scaling (WLS) and other frequency scaling methods were used to calibrate the calculated frequencies. It was found that the most commonly used uniform scaling (UFS) method can only calibrate several individual frequencies perfectly, and the systematic result of this method is not very good. The fitting parameters obtained by the WLS method are upsilon(obs)/upsilon(calc)) = 0.999 9-0.000 027 4upsilon(calc) and upsilon(obs)/upsilon(calc)= 0.993 8-0.000 024 8upsilon(calc) for short polyenes and carotenoids, respectively. The calibration results of the WLS method are much better than the UFS method. This result suggests that the WLS method can be used for the frequency scaling of the molecules as large as carotenoids. The similar fitting parameters for short polyenes and carotenoids indicate that the fitting parameters obtained by WLS for short polyenes can be used for calibrating the calculated vibrational frequencies of carotenoids. This presents a new frequency scaling method for vibrational spectroscopic analysis of carotenoids.

  16. An Analytic Linear Accelerator Source Model for Monte Carlo Dose Calculations. I. Model Representation and Construction

    CERN Document Server

    Tian, Zhen; Folkerts, Michael; Shi, Feng; Jiang, Steve B; Jia, Xun

    2015-01-01

    Monte Carlo (MC) simulation is considered as the most accurate method for radiation dose calculations. Accuracy of a source model for a linear accelerator is critical for the overall dose calculation accuracy. In this paper, we presented an analytical source model that we recently developed for GPU-based MC dose calculations. A key concept called phase-space-ring (PSR) was proposed. It contained a group of particles that are of the same type and close in energy and radial distance to the center of the phase-space plane. The model parameterized probability densities of particle location, direction and energy for each primary photon PSR, scattered photon PSR and electron PSR. For a primary photon PSRs, the particle direction is assumed to be from the beam spot. A finite spot size is modeled with a 2D Gaussian distribution. For a scattered photon PSR, multiple Gaussian components were used to model the particle direction. The direction distribution of an electron PSRs was also modeled as a 2D Gaussian distributi...

  17. Dose-Response Calculator for ArcGIS

    Science.gov (United States)

    Hanser, Steven E.; Aldridge, Cameron L.; Leu, Matthias; Nielsen, Scott E.

    2011-01-01

    The Dose-Response Calculator for ArcGIS is a tool that extends the Environmental Systems Research Institute (ESRI) ArcGIS 10 Desktop application to aid with the visualization of relationships between two raster GIS datasets. A dose-response curve is a line graph commonly used in medical research to examine the effects of different dosage rates of a drug or chemical (for example, carcinogen) on an outcome of interest (for example, cell mutations) (Russell and others, 1982). Dose-response curves have recently been used in ecological studies to examine the influence of an explanatory dose variable (for example, percentage of habitat cover, distance to disturbance) on a predicted response (for example, survival, probability of occurrence, abundance) (Aldridge and others, 2008). These dose curves have been created by calculating the predicted response value from a statistical model at different levels of the explanatory dose variable while holding values of other explanatory variables constant. Curves (plots) developed using the Dose-Response Calculator overcome the need to hold variables constant by using values extracted from the predicted response surface of a spatially explicit statistical model fit in a GIS, which include the variation of all explanatory variables, to visualize the univariate response to the dose variable. Application of the Dose-Response Calculator can be extended beyond the assessment of statistical model predictions and may be used to visualize the relationship between any two raster GIS datasets (see example in tool instructions). This tool generates tabular data for use in further exploration of dose-response relationships and a graph of the dose-response curve.

  18. Performance of Thomas-Fermi and linear response approaches in periodic two-dimensional systems

    Energy Technology Data Exchange (ETDEWEB)

    Calderin, L; Stott, M J [Department of Physics, Queen' s University, Kingston, Ontario, K7 L 3N6 (Canada)], E-mail: calderin@physics.queensu.ca, E-mail: stott@mjs.phy.queensu.ca

    2010-04-16

    A study of the performance of Thomas-Fermi and linear response theories in the case of a two-dimensional periodic model system is presented. The calculated density distribution and total energy per unit cell compare very well with exact results except when there is a small number of particles per cell, even though the potential has narrow tight-binding bands. The results supplement earlier findings of Koivisto and Stott for a localized impurity in a two-dimensional uniform gas.

  19. Exact calculation of the tortuosity in disordered linear pores in the Knudsen regime.

    Science.gov (United States)

    Russ, Stefanie

    2009-12-01

    The squared reciprocal tortuosity kappa-2=D/D0 for linear diffusion on lattices and in pores in the Knudsen regime is calculated analytically for a large variety of disordered systems. Here, D0 and D are the self-diffusion coefficients of the smooth and the corresponding disordered system, respectively. To this end, a building-block principle is developed that composes the systems into substructures without cross correlations between them. It is shown how the solutions of the different building blocks can be combined to gain D/D0 for pores of high complexity from the geometrical properties of the systems, i.e., from the volumes of the different substructures. As a test, numerical simulations are performed that agree perfectly with the theory.

  20. A Modified Linear-Mixing Method for Calculating Atmospheric Path Radiances of Aerosol Mixtures

    Science.gov (United States)

    Abdou, W. A.; Martonchik, J. V.; Kahn, R. A.; West, R. A.; Diner, D. J.

    1997-01-01

    The top-of-atmosphere (TOA) path radiance generated by an aerosol mixture can be synthesized by linearly adding the contributions of the individual aerosol components, weighted by their fractional optical depths. The method, known as linear mixing, is exact in the single-scattering limit. When multiple scattering is significant, the method reproduces the atmospheric path radiance of the mixture with less than 3% errors for weakly absorbing aerosols up to optical thickness of 0.5. However, when strongly absorbing aerosols are included in the mixture, the errors are much larger. This is due to neglecting the effect of multiple interactions between the aerosol components, especially when the values of the single-scattering albedos of these components are so different that the parameter e = the sum of f(sub i)[(bar)omega(sub i) - (bar)omega(sub mix)]/(bar)omega(sub i) is larger than approximately 0.1, where (bar)omega(sub i)and f(sub i) are the single-scattering albedo and the fractional abundance of the ith component, and (bar)omega(sub mix) is the effective single-scattering albedo of the Mixture. We describe an empirical, modified linear-mixing method which effectively accounts for the multiple interactions between aerosol components. The modified and standard methods are identical when epsilon = 0.0 and give similar results when epsilon is less than or equal to 0.05. For optical depths larger than approximately 0.5, or when epsilon is greater than 0.05, only the modified method can reproduce the radiances within 5% error for common aerosol types up to optical thickness of 2.0. Because this method facilitates efficient and accurate atmospheric path radiance calculations for mixtures of a wide variety of aerosol types, it will be used as part of the aerosol retrieval methodology for the Earth Observing System (EOS) multiangle imaging spectroradiometer (MISR), scheduled for launch into polar orbit in 1998.

  1. Calculation and Measurement of Coil Inductance Profile in Tubular Linear Reluctance Motor and its Validation by Three Dimensional FEM

    Science.gov (United States)

    Mosallanejad, Ali; Shoulaie, Abbas

    2011-07-01

    This paper reports a study of coil inductance profile in all positions of plunger in tubular linear reluctance motors (TLRMs) with open type magnetic circuits. In this paper, maximum inductance calculation methods in winding of tubular linear reluctance motors are described based on energy method. Furthermore, in order to calculate the maximum inductance, equivalent permeability is measured. Electromagnetic finite-element analysis for simulation and calculation of coil inductance in this motor is used. Simulation results of coil inductance calculation using 3-D FEM with coil current excitation is compared to theoretical and experimental results. The comparison yields a good agreement.

  2. Prediction of Nociceptive Responses during Sedation by Linear and Non-Linear Measures of EEG Signals in High Frequencies.

    Directory of Open Access Journals (Sweden)

    Umberto Melia

    Full Text Available The level of sedation in patients undergoing medical procedures evolves continuously, affected by the interaction between the effect of the anesthetic and analgesic agents and the pain stimuli. The monitors of depth of anesthesia, based on the analysis of the electroencephalogram (EEG, have been progressively introduced into the daily practice to provide additional information about the state of the patient. However, the quantification of analgesia still remains an open problem. The purpose of this work is to improve the prediction of nociceptive responses with linear and non-linear measures calculated from EEG signal filtered in frequency bands higher than the traditional bands. Power spectral density and auto-mutual information function was applied in order to predict the presence or absence of the nociceptive responses to different stimuli during sedation in endoscopy procedure. The proposed measures exhibit better performances than the bispectral index (BIS. Values of prediction probability of Pk above 0.75 and percentages of sensitivity and specificity above 70% were achieved combining EEG measures from the traditional frequency bands and higher frequency bands.

  3. Electromagnetic response of 12C: a first-principles calculation

    CERN Document Server

    Lovato, A; Carlson, J; Pieper, Steven C; Schiavilla, R

    2016-01-01

    The longitudinal and transverse electromagnetic response functions of $^{12}$C are computed in a "first-principles" Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $J^\\pi\\,$=$\\, 2^+$, $0^+_2$ (Hoyle), and $4^+$ states in $^{12}$C are accounted for explicitly in evaluating the total inelastic strength.

  4. Computational aspects of sensitivity calculations in linear transient structural analysis. Ph.D. Thesis - Virginia Polytechnic Inst. and State Univ.

    Science.gov (United States)

    Greene, William H.

    1990-01-01

    A study was performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal of the study was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semi-analytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. In several cases this fixed mode approach resulted in very poor approximations of the stress sensitivities. Almost all of the original modes were required for an accurate sensitivity and for small numbers of modes, the accuracy was extremely poor. To overcome this poor accuracy, two semi-analytical techniques were developed. The first technique accounts for the change in eigenvectors through approximate eigenvector derivatives. The second technique applies the mode acceleration method of transient analysis to the sensitivity calculations. Both result in accurate values of the stress sensitivities with a small number of modes and much lower computational costs than if the vibration modes were recalculated and then used in an overall finite difference method.

  5. Ab initio Calculations of the Linear and Nonlinear Optical Properties of Amino Acids

    Energy Technology Data Exchange (ETDEWEB)

    Tokarz, D; Tuer, A; Cisek, R; Krouglov, S; Barzda, V, E-mail: virgis.barzda@utoronto.ca [Department of Chemical and Physical Sciences, Department of Chemistry, Department of Physics, and Institute for Optical Sciences, University of Toronto, 3359 Mississauga Road North, Mississauga, ON L5L 1C6 (Canada)

    2010-11-01

    A number of proteins can assemble into chiral structures that display strong nonlinear optical activity. For instance, proteins such as myosin and collagen exhibit intense second harmonic generation (SHG). A large number of experimental studies on the SHG of proteins have been conducted; however few predictive models have been proposed that reliably relate the macroscopic SHG properties to the amino acids present in the peptidic chain. In this study, the linear polarizability ({alpha}), first ({beta}) and second hyperpolarizability ({gamma}) of all twenty amino acids was investigated by time-dependent Hartree-Fock calculations under physiological conditions. Ab initio calculations were performed using the GAMESSUS computational chemistry package. We have found that the aromatic amino acids give rise to the largest mean {alpha}, {beta} and {gamma} values. With this finding, we hope to apply this method to protein structures in order to understand how second harmonic signal is generated from individual amino acids, as well as, recognize how manipulation of the secondary structure of proteins might enhance SHG and third harmonic generation (THG).

  6. Linear response to long wavelength fluctuations using curvature simulations

    CERN Document Server

    Baldauf, Tobias; Senatore, Leonardo; Zaldarriaga, Matias

    2015-01-01

    We study the local response to long wavelength fluctuations in cosmological $N$-body simulations, focusing on the matter and halo power spectra, halo abundance and non-linear transformations of the density field. The long wavelength mode is implemented using an effective curved cosmology and a mapping of time and distances. The method provides an alternative, most probably more precise, way to measure the isotropic halo biases. Limiting ourselves to the linear case, we find generally good agreement between the biases obtained from the curvature method and the traditional power spectrum method at the level of a few percent. We also study the response of halo counts to changes in the variance of the field and find that the slope of the relation between the responses to density and variance differs from the naive derivation assuming a universal mass function by 18%. This has implications for measurements of the amplitude of local non-Gaussianity using scale dependent bias. We also analyze the halo power spectrum...

  7. Symmetry-imposed shape of linear response tensors

    Science.gov (United States)

    Seemann, M.; Ködderitzsch, D.; Wimmer, S.; Ebert, H.

    2015-10-01

    A scheme suggested in the literature to determine the symmetry-imposed shape of linear response tensors is revised and extended to allow for the treatment of more complex situations. The extended scheme is applied to discuss the shape of the spin conductivity tensor for all magnetic space groups. This allows in particular investigating the character of longitudinal as well as transverse spin transport for arbitrary crystal structure and magnetic order that give rise, e.g., to the spin Hall, Nernst, and the spin-dependent Seebeck effects.

  8. Evaluation of calculation methods of collimator scatter factors in a linear accelerator equipped with MLC instead of lower collimators.

    Science.gov (United States)

    Kojima, Tomo; Sasaki, Koji

    2009-09-20

    In the monitor unit verification for high-energy radiation therapy, we evaluated methods of calculation of collimator scatter factors (S(c)) in a linear accelerator equipped with MLC instead of lower collimators. Routinely,S(c) is calculated from rectangular fields shaped by upper and lower jaws in the linear accelerator. However, this calculation method should not be used for the linear accelerator equipped with MLC instead of lower collimators. Consequently, we used a backprojected field at the flattening filter plane projected by calculation point's eye view on each MLC. We then attempted to deviseS(c) by using Clarkson's integration for these backprojected irregular fields. This method makes it possible to calculate collimator scatter factors in error of less than +/-0.3% in all of sixteen measured irregular fields.

  9. Time dependent density functional calculation of plasmon response in clusters

    Institute of Scientific and Technical Information of China (English)

    Wang Feng(王锋); Zhang Feng-Shou(张丰收); Eric Suraud

    2003-01-01

    We have introduced a theoretical scheme for the efficient description of the optical response of a cluster based on the time-dependent density functional theory. The practical implementation is done by means of the fully fledged timedependent local density approximation scheme, which is solved directly in the time domain without any linearization.As an example we consider the simple Na2 cluster and compute its surface plasmon photoabsorption cross section, which is in good agreement with the experiments.

  10. New methods for neutron response calculations with MCNP

    Energy Technology Data Exchange (ETDEWEB)

    Hendricks, J.S. [Los Alamos National Lab., NM (United States). Applied Theoretical and Computational Physics Div.

    1997-05-01

    MCNP4B was released for international distribution in February, 1997. The author summarized the new MCNP4B features since the release of MCNP4A over three years earlier and compare some results. Then he describes new methods being developed for future code releases. The focus is methods and applications of ex-core neutron response calculations.

  11. Linear response theory for magnon transport in ferromagnetic insulators

    Science.gov (United States)

    Murakami, Shuichi; Matsumoto, Ryo

    2012-02-01

    We study transverse response of magnons in ferromagnetic insulators within linear response theory. In analogy with the corresponding theory for electrons [1], magnon transverse response is described, including the Hall effect, Nernst effect, and thermal Hall effect. As is also the case for electrons [1], the response functions for magnons consist of the Kubo-formula term, and the term corresponding to the orbital angular momentum. We can rewrite the response functions in terms of the Berry curvature in momentum space [2]. We apply this theory to the (quantum-mechanical) magnons and to the classical magnetostatic waves. For the magnetostatic waves, the eigenmodes are given by a generalized eigenvalue problem, giving rise to the special form of the Berry curvature [2]. We explain various properties of this Berry curvature for the generalized eigenvalue problem, and discuss its implications for the physical properties of magnetostatic modes. [1] L. Smrcka and P. Streda, J. Phys. C, 10, 2153 (1977); H. Oji, P. Streda, Phys. Rev. B 31, 7291 (1985); [2] R. Matsumoto and S. Murakami, Phys. Rev. Lett. 106, 197202 (2011); Phys. Rev. B 84, 184406 (2011).

  12. High School Teachers' Use of Graphing Calculators When Teaching Linear and Quadratic Functions: Professed Beliefs and Observed Practice

    Science.gov (United States)

    Molenje, Levi

    2012-01-01

    This study was designed to explore secondary mathematics teachers' beliefs about graphing calculators, their practices with the graphing calculators when teaching linear and quadratic functions, and the relationship between the teachers' beliefs and their practices. The study was conducted in two phases. In the first phase, 81 teachers…

  13. A refined method for calculating paleotemperatures from linear correlations in bamboo coral carbon and oxygen isotopes

    Science.gov (United States)

    Saenger, Casey; Watkins, James M.

    2016-06-01

    Bamboo corals represent an emerging paleoclimate archive with the potential to record variability at intermediate depths throughout much of the global ocean. Realizing this potential has been complicated by biologically mediated vital effects, which are evident in linear correlations of skeletal carbon (δ13C) and oxygen (δ18O) isotope composition. Previous efforts to develop a bamboo coral δ18O paleothermometer by accounting for such vital effects have not been completely successful as they still rely on empirical calibrations that are offset from the temperature dependence of abiogenic experiments. Here we describe an approach that better corrects for bamboo coral vital effects and allows paleotemperatures to be calculated directly from the abiogenic temperature dependence. The success of the method lies in calculating apparent equilibrium carbon and oxygen isotope fractionation at the temperature, pH, and growth rate of each coral, as well as in the use of model II regressions. Rigorous propagation of uncertainty suggests typical errors of ±2-3°C, but in select cases errors as low as ±0.65°C can be achieved for densely sampled and strongly correlated data sets. This lower limit approaches the value attributed to uncertainty in pH and growth rate estimates alone, as predicted by a series of pseudoproxy experiments. The incorporation of isotopically light metabolic CO2 appears to be negligible in most Pacific corals, but may be significant in Atlantic specimens, potentially requiring an additional correction. The success of the method therefore hinges on how well complex environmental systems and biomineralization strategies are constrained, with the most reliable temperatures occurring when calcifying fluid pH, growth rate, and incorporation of metabolic carbon into skeletal calcite are constrained using multiple geochemical proxies.

  14. Type Ia Supernova: Calculations of Turbulent Flames Using the Linear Eddy Model

    CERN Document Server

    Woosley, S E; Sankaran, V; Roepke, F K

    2008-01-01

    The nature of carbon burning flames in Type Ia supernovae is explored as they interact with Kolmogorov turbulence. One-dimensional calculations using the Linear Eddy Model of Kerstein (1991) elucidate three regimes of turbulent burning. In the simplest case, large scale turbulence folds and deforms thin laminar flamelets to produce a flame brush with a total burning rate given approximately by the speed of turbulent fluctuations on the integral scale, U_L. This is the regime where the supernova explosion begins and where most of its pre-detonation burning occurs. As the density declines, turbulence starts to tear the individual flamelets, making broader structures that move faster. For a brief time, these turbulent flamelets are still narrow compared to their spacing and the concept of a flame brush moving with an overall speed of U_L remains valid. However, the typical width of the individual flamelets, which is given by the condition that their turnover time equals their burning time, continues to increase ...

  15. Non-perturbative treatment of molecules in linear magnetic fields: calculation of anapole susceptibilities.

    Science.gov (United States)

    Tellgren, Erik I; Fliegl, Heike

    2013-10-28

    In the present study a non-perturbative approach to ab initio calculations of molecules in strong, linearly varying, magnetic fields is developed. The use of London atomic orbitals (LAOs) for non-uniform magnetic fields is discussed and the standard rationale of gauge-origin invariance is generalized to invariance under arbitrary constant shifts of the magnetic vector potential. Our approach is applied to study magnetically induced anapole moments (or toroidal moments) and the related anapole susceptibilities for a test set of chiral and nonchiral molecules. For the first time numerical anapole moments are accessible on an ab initio level of theory. Our results show that the use of London atomic orbitals dramatically improves the basis set convergence also for magnetic properties related to non-uniform magnetic fields, at the cost that the Hellmann-Feynman theorem does not apply for a finite LAO basis set. It is shown that the mixed anapole susceptibility can be related to chirality, since its trace vanishes for an achiral molecule.

  16. Electron momentum spectroscopy and linear combination of atomic orbitals calculation of bulk Na sub 2 O

    CERN Document Server

    Mikajlo, E A; Ford, M J

    2003-01-01

    This paper presents an experimental measurement of the electronic structure of Na sub 2 O in the solid phase using electron momentum spectroscopy and compares the results with ab initio calculations performed within the linear combination of atomic orbitals (LCAO) approximation. While Hartree-Fock (HF) can reproduce elastic properties we find it overestimates splitting of the oxygen valence bands by around 30% and the width of the O 2p band by a factor of 2. Our experimental values are 15.85 +- 0.2 and 0.6 +- 0.2 eV for these two quantities, respectively. Density functional methods are significantly better, with the hybrid functional PBE0 predicting the oxygen bandgap to within the experimental error. PBE0 also gives the best estimate of the Na core level energies. In contrast, HF performs best for the splitting between the oxygen and sodium bands. Our experimental values of 32.85 +- 0.2 and 27.45 +- 0.2 eV for the Na 2p-Na 2s and O 2p-Na 2p splittings agree well with previous measurements. Distribution of el...

  17. Calculation of Cogging Force in Permanent Magnet Linear Motor Using Analytical and Finite Element Methods

    Directory of Open Access Journals (Sweden)

    MohammadReza Zare

    2010-12-01

    Full Text Available In permanent magnet (PM linear motor, there is force ripple, which is detrimental to positioning. This force ripple is mainly due to cogging force and mutual force ripple. These forces are affected by geometric parameters of brushless PM motor, such as width of magnet, height of magnet, shifted length of magnet pole, length and height of armature and slot width. If flux density distribution can be described by geometric parameters that are related to the force ripple and force ripple is described by the flux density distribution, the optimal design can be done by considering force ripple as cost function and geometric parameters as design variables. In this paper, at first, flux density distribution in the air gap is calculated by analytic solution of Laplace and Possion equations in the function of geometric parameters. Cogging force is obtained by integrating Maxwell stress tensor, which is described by flux density distribution, on slot face and end face of iron core of armature. Secondly, a finite element method is presented in order to compare the previous method with this method.

  18. Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers.

    Science.gov (United States)

    Mosquera, Martín A; Jackson, Nicholas E; Fauvell, Thomas J; Kelley, Matthew S; Chen, Lin X; Schatz, George C; Ratner, Mark A

    2017-03-15

    The theoretical description of the time-evolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to the excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further developments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.

  19. How linear features alter predator movement and the functional response.

    KAUST Repository

    McKenzie, Hannah W

    2012-01-18

    In areas of oil and gas exploration, seismic lines have been reported to alter the movement patterns of wolves (Canis lupus). We developed a mechanistic first passage time model, based on an anisotropic elliptic partial differential equation, and used this to explore how wolf movement responses to seismic lines influence the encounter rate of the wolves with their prey. The model was parametrized using 5 min GPS location data. These data showed that wolves travelled faster on seismic lines and had a higher probability of staying on a seismic line once they were on it. We simulated wolf movement on a range of seismic line densities and drew implications for the rate of predator-prey interactions as described by the functional response. The functional response exhibited a more than linear increase with respect to prey density (type III) as well as interactions with seismic line density. Encounter rates were significantly higher in landscapes with high seismic line density and were most pronounced at low prey densities. This suggests that prey at low population densities are at higher risk in environments with a high seismic line density unless they learn to avoid them.

  20. Numerical Calculation of Concrete Slab Response to Blast Loading

    Institute of Scientific and Technical Information of China (English)

    ZHOU Xiaoqing; HAO Hong; KUZNETSOV Valerian A; WASCHL John

    2006-01-01

    In the present paper,a dynamic plastic damage model for concrete has been employed to estimate responses of a reinforced concrete slab subjected to blast loading.The interaction between the blast wave and the concrete slab is considered in 3D simulation.In the first stage,the initial detonation and blast wave propagation is modelled in 2D simulation before the blast wave reaches the concrete slab,then the results obtained from 2D calculation are remapped to a 3D model.The calculated blast load is compared with that obtained from TM5-1300.Numerical results of the concrete slab response are compared with the explosive test carried out in the Weapons System Division,Defence Science and Technology Organisation,Department of Defence,Australia.

  1. Hall Viscosity I: Linear Response Theory for Viscosity

    Science.gov (United States)

    Bradlyn, Barry; Goldstein, Moshe; Read, Nicholas

    2012-02-01

    In two dimensional systems with broken time-reversal symmetry, there can exist a non-dissipative viscosity coefficient [1,2,3]. This Hall viscosity is similar in nature to the non-dissipative Hall conductivity. In order to investigate this phenomenon further, we develop a linear response formalism for viscosity. We derive a Kubo formula for the frequency dependent viscosity tensor in the long wavelength limit. We compute the viscosity tensor for the free electron gas, integer quantum Hall systems, and two-dimensional paired superfluids. In the zero frequency limit, we show how the known results [3,4] for the Hall viscosity are recovered.[4pt] [1] J. Avron, R. Seiler, and P. Zograf, Phys. Rev. Lett. 75, 697 (1995).[0pt] [2] P. Levay, J. Math. Phys. 36, 2792 (1995).[0pt] [3] N. Read, Phys. Rev. B 79, 045308 (2009).[0pt] [4] N. Read and E. Rezayi, Phys. Rev. B 84, 085316 (2011).

  2. An improved algorithm for numerical calculation of seismic response spectra

    Institute of Scientific and Technical Information of China (English)

    Chengwang Liao; Wei Ding; Fei Li

    2016-01-01

    The information of seismic response spectra is key to many problems concerned with aseismic structure and is also helpful for earthquake disaster relief if it is generated in time when earthquake happens. While current numerical calculation methods suffer from poor precision, especially in frequency band near Nyquist frequency, we present a set of improved parameters for precision improvement. It is shown that precision of displace-ment and velocity response spectra are both further improved compared to current nu-merical algorithms. A uniform fitting formula is given for computing these parameters for damping ratio range of 0.01e0.9, quite convenient for practical application.

  3. 3D real-space calculations of continuum response

    CERN Document Server

    Nakatsukasa, T; Nakatsukasa, Takashi; Yabana, Kazuhiro

    2001-01-01

    We present linear response theories in the continuum capable of describing continuum spectra and dynamical correlations of finite systems with no spatial symmetry. Our formulation is essentially the same as the continuum random-phase approximation (RPA) but suitable for uniform grid representation in the three-dimensional (3D) Cartesian coordinate. Effects of the continuum are taken into account by solving equations iteratively with a retarded Green's function. The method is applied to photoabsorption spectra in small molecules (acetylene and ethylene) and inelastic electron scattering from a deformed nucleus 12C.

  4. A Linear Gradient Theory Model for Calculating Interfacial Tensions of Mixtures

    DEFF Research Database (Denmark)

    Zou, You-Xiang; Stenby, Erling Halfdan

    1996-01-01

    In this research work, we assumed that the densities of each component in a mixture are linearly distributed across the interface between the coexisting vapor and liquid phases, and we developed a linear gradient theory model for computing interfacial tensions of mixtures, especially mixtures...... with proper scaling behavior at the critical point is at least required.Key words: linear gradient theory; interfacial tension; equation of state; influence parameter; density profile....

  5. [Modeling and simulation of responses from ultrasonic linear phased array].

    Science.gov (United States)

    He, Wenjing; Zhu, Yuanzhong; Wang, Yufeng; He, Lingli; Lai, Siyu

    2012-10-01

    Phased array transducers are very attractive because the beam generated by the arrays can be electronically focused and steered. The present work characterizes far-field 2D properties of phased array system by functions that are deduced from rectangle source, rectangle line array and phased array based on point source. Results are presented for the distribution of ultrasound intensity on plane xoz and on x-axis by simulation using numerical calculation. It is shown that the shape of response of rectangle line array is modulated by the single array element. It is also demonstrated that the delay time of phased array is the key to steer the beam, sacrificing the value of main lobe and increasing the number of side lobes.

  6. A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan; Wang, Lin-Wang

    2008-07-11

    We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

  7. The Component Slope Linear Model for Calculating Intensive Partial Molar Properties: Application to Waste Glasses

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, Jacob G. [Washington River Protection Solutions, Richland, WA (United States)

    2013-01-11

    Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model that predicts properties as a function of the component mole fractions. This model is demonstrated by applying it to the constant pressure heat capacity data from the NaOH-NaAl(OH{sub 4}H{sub 2}O system, a system that simplifies Hanford nuclear waste. The partial molar properties of H{sub 2}O, NaOH, and NaAl(OH){sub 4} are determined. The equivalence of the CSLM and the graphical method is verified by comparing results detennined by the two methods. The CSLM model has been previously used to predict the liquidus temperature of spinel crystals precipitated from Hanford waste glass. Those model coefficients are re-interpreted here as the partial molar spinel liquidus temperature of the glass components.

  8. Linear theory of the response of Na mixing ratio to gravity waves

    Institute of Scientific and Technical Information of China (English)

    XU Jiyao; JI Qiao; WU Mingliang

    2003-01-01

    The influence of gravity waves on the sodium layer is studied by using a linear photochemical-dynamical coupling gravity wave model. The model includes the background photochemistry and the photochemical reactions in the sodium layer. The amplitude and phase difference of the response of sodium mixing ratio to gravity waves are calculated. The results indicate that the lower part of sodium layer is the most sensitive region responding to gravity waves. The perturbation of sodium mixing ratio is in phase with temperature in the lower part of the layer. However, it is out of phase with temperature fluctuation in the upper part.

  9. Circular Path and Linear Momentum (CPLM Method for Seismic Response Analysis of Vehicles

    Directory of Open Access Journals (Sweden)

    Rishi Ram Parajuli

    2016-07-01

    Full Text Available We propose a circular path and linear momentum method for the seismic response analysis of vehicles. This method considers the momentum induced by earthquake excitation and applies the concept of centripetal force acting laterally on the vehicle in addition to longitudinal forces. This method is valid for vehicles at rest as well as those moving at a range of speeds. The vertical responses are calculated using a quarter vehicle model. We also calculate the translational motion of the vehicle using a model with six degrees of freedom. Three vehicle types (car, bus, and truck were used in the analysis. We compared the result with analysis of the response of a shaking vehicle from video footage recorded during the Gorkha earthquake. We used the input ground motion from 10 large earthquakes of moment magnitudes 6.7 to 9.0. All three components of the ground motion were used in the analysis. Vehicles at rest and moving at various speeds were analysed. The lateral and longitudinal responses of the vehicles were calculated for different vehicle speeds ranging from 0 to 30.0 m/s, PGA excitations and orientations of the vehicle.

  10. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.

    Science.gov (United States)

    Hansen, Mikkel Bo; Christiansen, Ove; Hättig, Christof

    2009-10-21

    Quadratic response functions are derived and implemented for a vibrational configuration interaction state. Combined electronic and vibrational quadratic response functions are derived using Born-Oppenheimer vibronic product wave functions. Computational tractable expressions are derived for determining the total quadratic response contribution as a sum of contributions involving both electronic and vibrational linear and quadratic response functions. In the general frequency-dependent case this includes a new and more troublesome type of electronic linear response function. Pilot calculations for the FH, H(2)O, CH(2)O, and pyrrole molecules demonstrate the importance of vibrational contributions for accurate comparison to experiment and that the vibrational contributions in some cases can be very large. The calculation of transition properties between vibrational states is combined with sum-over-states expressions for analysis purposes. On the basis of this some simple analysis methods are suggested. Also, a preliminary study of the effect of finite lifetimes on quadratic response functions is presented.

  11. Linear response theory an analytic-algebraic approach

    CERN Document Server

    De Nittis, Giuseppe

    2017-01-01

    This book presents a modern and systematic approach to Linear Response Theory (LRT) by combining analytic and algebraic ideas. LRT is a tool to study systems that are driven out of equilibrium by external perturbations. In particular the reader is provided with a new and robust tool to implement LRT for a wide array of systems. The proposed formalism in fact applies to periodic and random systems in the discrete and the continuum. After a short introduction describing the structure of the book, its aim and motivation, the basic elements of the theory are presented in chapter 2. The mathematical framework of the theory is outlined in chapters 3–5: the relevant von Neumann algebras, noncommutative $L^p$- and Sobolev spaces are introduced; their construction is then made explicit for common physical systems; the notion of isopectral perturbations and the associated dynamics are studied. Chapter 6 is dedicated to the main results, proofs of the Kubo and Kubo-Streda formulas. The book closes with a chapter about...

  12. A noble refractive optical scanner with linear response

    Science.gov (United States)

    Mega, Yair J.; Lai, Zhenhua; DiMarzio, Charles A.

    2013-03-01

    Many applications in various fields of science and engineering use steered optical beam systems. Currently, many methods utilize mirrors in order to steer the beam. However, this approach is an off-axis solution, which normally increases the total size of the system as well as its error and complexity. Other methods use a "Risely Prisms" based solution, which is on-axis solution, however it poses some difficulties from an engineering standpoint, and therefore isn't widely used. We present here a novel technique for steering a beam on its optical axis with a linear deflection response. We derived the formulation for the profile required of the refractive optical component necessary for preforming the beam steering. The functionality of the device was simulated analytically using Matlab, as well as using a ray-tracing software, Zemax, and showed agreement with the analytical model. An optical element was manufactured based on the proposed design and the device was tested. The results show agreement with our hypothesis. We also present some proposed geometries of the several other devices, all based on the same concept, which can be used for higher performance applications such as two-dimensional scanner, video rate scanner etc.

  13. Linear Modeling and Evaluation of Controls on Flow Response in Western Post-Fire Watersheds

    Science.gov (United States)

    Saxe, S.; Hogue, T. S.; Hay, L.

    2015-12-01

    This research investigates the impact of wildfires on watershed flow regimes throughout the western United States, specifically focusing on evaluation of fire events within specified subregions and determination of the impact of climate and geophysical variables in post-fire flow response. Fire events were collected through federal and state-level databases and streamflow data were collected from U.S. Geological Survey stream gages. 263 watersheds were identified with at least 10 years of continuous pre-fire daily streamflow records and 5 years of continuous post-fire daily flow records. For each watershed, percent changes in runoff ratio (RO), annual seven day low-flows (7Q2) and annual seven day high-flows (7Q10) were calculated from pre- to post-fire. Numerous independent variables were identified for each watershed and fire event, including topographic, land cover, climate, burn severity, and soils data. The national watersheds were divided into five regions through K-clustering and a lasso linear regression model, applying the Leave-One-Out calibration method, was calculated for each region. Nash-Sutcliffe Efficiency (NSE) was used to determine the accuracy of the resulting models. The regions encompassing the United States along and west of the Rocky Mountains, excluding the coastal watersheds, produced the most accurate linear models. The Pacific coast region models produced poor and inconsistent results, indicating that the regions need to be further subdivided. Presently, RO and HF response variables appear to be more easily modeled than LF. Results of linear regression modeling showed varying importance of watershed and fire event variables, with conflicting correlation between land cover types and soil types by region. The addition of further independent variables and constriction of current variables based on correlation indicators is ongoing and should allow for more accurate linear regression modeling.

  14. Real-Time Continuous Response Spectra Exceedance Calculation

    Science.gov (United States)

    Vernon, Frank; Harvey, Danny; Lindquist, Kent; Franke, Mathias

    2017-04-01

    A novel approach is presented for near real-time earthquake alarms for critical structures at distributed locations using real-time estimation of response spectra obtained from near free-field motions. Influential studies dating back to the 1980s identified spectral response acceleration as a key ground motion characteristic that correlates well with observed damage in structures. Thus, monitoring and reporting on exceedance of spectra-based thresholds are useful tools for assessing the potential for damage to facilities or multi-structure campuses based on input ground motions only. With as little as one strong-motion station per site, this scalable approach can provide rapid alarms on the damage status of remote towns, critical infrastructure (e.g., hospitals, schools) and points of interests (e.g., bridges) for a very large number of locations enabling better rapid decision making during critical and difficult immediate post-earthquake response actions. Real-time calculation of PSA exceedance and alarm dissemination are enabled with Bighorn, a module included in the Antelope software package that combines real-time spectral monitoring and alarm capabilities with a robust built-in web display server. Examples of response spectra from several M 5 events recorded by the ANZA seismic network in southern California will be presented.

  15. Wave intensity amplification and attenuation in non-linear flow: implications for the calculation of local reflection coefficients.

    Science.gov (United States)

    Mynard, Jonathan; Penny, Daniel J; Smolich, Joseph J

    2008-12-05

    Local reflection coefficients (R) provide important insights into the influence of wave reflection on vascular haemodynamics. Using the relatively new time-domain method of wave intensity analysis, R has been calculated as the ratio of the peak intensities (R(PI)) or areas (R(CI)) of incident and reflected waves, or as the ratio of the changes in pressure caused by these waves (R(DeltaP)). While these methods have not yet been compared, it is likely that elastic non-linearities present in large arteries will lead to changes in the size of waves as they propagate and thus errors in the calculation of R(PI) and R(CI). To test this proposition, R(PI), R(CI) and R(DeltaP) were calculated in a non-linear computer model of a single vessel with various degrees of elastic non-linearity, determined by wave speed and pulse amplitude (DeltaP(+)), and a terminal admittance to produce reflections. Results obtained from this model demonstrated that under linear flow conditions (i.e. as DeltaP(+)-->0), R(DeltaP) is equivalent to the square-root of R(PI) and R(CI) (denoted by R(PI)(p) and R(CI)(p)). However for non-linear flow, pressure-increasing (compression) waves undergo amplification while pressure-reducing (expansion) waves undergo attenuation as they propagate. Consequently, significant errors related to the degree of elastic non-linearity arise in R(PI) and R(CI), and also R(PI)(p) and R(CI)(p), with greater errors associated with larger reflections. Conversely, R(Delta)(P) is unaffected by the degree of non-linearity and is thus more accurate than R(PI) and R(CI).

  16. Optical response of metallic and insulating VO{sub 2} calculated with the LDA approach

    Energy Technology Data Exchange (ETDEWEB)

    Mossanek, R J O; Abbate, M [Departamento de Fisica, Universidade Federal do Parana, Caixa Postal 19081, 81531-990 Curitiba PR (Brazil)

    2007-08-29

    We calculated the optical response of metallic and insulating VO{sub 2} using the local density approximation (LDA) approach. The band structure calculation was based on the full-potential linear-muffin-tin method. The imaginary part of the dielectric function {epsilon}{sub 2}({omega}) is related to the different optical transitions. The Drude tail in the calculation of the metallic phase corresponds to intraband d-d transitions. The calculation in the insulating phase is characterized by the transitions to the d{sub parallel}* band. The low-frequency features, 0.0-5.0 eV, correspond to V 3d-V 3d transitions, whereas the high-frequency structures, 5.0-12 eV, are related to O 2p-V 3d transitions. The calculation helps to explain the imaginary part of the dielectric function {epsilon}{sub 2}({omega}), as well as the electron-energy-loss and reflectance spectra. The results reproduce not only the energy position and relative intensity of the features in the spectra, but also the main changes across the metal-insulator transition and the polarization dependence. The main difference is a shift of about 0.6 eV in the calculation of the insulating phase. This discrepancy arises because the LDA calculation underestimates the value of the band gap.

  17. Optical nonlinear response function with linear and diagonal quadratic electron-vibration coupling in mixed quantum-classical systems.

    Science.gov (United States)

    Toutounji, Mohamad

    2005-03-22

    While an optical linear response function of linearly and quadratically coupled mixed quantum-classical condensed-phase systems was derived by Toutounji [J. Chem. Phys. 121, 2228 (2004)], the corresponding analytical optical line shape is derived. The respective nonlinear correlation functions are also derived. Model calculations involving photon-echo, pump-probe, and hole-burning signals of model systems with both linear and quadratic coupling are provided. Hole-burning formula of Hayes-Small is compared to that of Mukamel in mixed quantum-classical systems.

  18. A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation.

    Science.gov (United States)

    Godtliebsen, Ian H; Christiansen, Ove

    2013-07-07

    We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.

  19. A Comparative Study of Power and Sample Size Calculations for Multivariate General Linear Models

    Science.gov (United States)

    Shieh, Gwowen

    2003-01-01

    Repeated measures and longitudinal studies arise often in social and behavioral science research. During the planning stage of such studies, the calculations of sample size are of particular interest to the investigators and should be an integral part of the research projects. In this article, we consider the power and sample size calculations for…

  20. Multiple Linear Regression Using a Graphing Calculator: Applications in Biochemistry and Physical Chemistry

    Science.gov (United States)

    Madden, Sean P.; Wilson, Wayne; Aichun Dong; Lynn Geiger; Mecklin, Christopher J.

    2004-01-01

    A demonstration, which shows that the graphing calculation can greatly supplement the computer and often eliminates the need for computers and science, is given. The graphic calculator is a handheld computer, more powerful than most sophisticated computer of 25 years ago.

  1. A study of the limitations of linear theory methods as applied to sonic boom calculations

    Science.gov (United States)

    Darden, Christine M.

    1990-01-01

    Current sonic boom minimization theories have been reviewed to emphasize the capabilities and flexibilities of the methods. Flexibility is important because it is necessary for the designer to meet optimized area constraints while reducing the impact on vehicle aerodynamic performance. Preliminary comparisons of sonic booms predicted for two Mach 3 concepts illustrate the benefits of shaping. Finally, for very simple bodies of revolution, sonic boom predictions were made using two methods - a modified linear theory method and a nonlinear method - for signature shapes which were both farfield N-waves and midfield waves. Preliminary analysis on these simple bodies verified that current modified linear theory prediction methods become inadequate for predicting midfield signatures for Mach numbers above 3. The importance of impulse is sonic boom disturbance and the importance of three-dimensional effects which could not be simulated with the bodies of revolution will determine the validity of current modified linear theory methods in predicting midfield signatures at lower Mach numbers.

  2. Calculation of the interfacial tension of the methane-water system with the linear gradient theory

    DEFF Research Database (Denmark)

    Schmidt, Kurt A. G.; Folas, Georgios; Kvamme, Bjørn

    2007-01-01

    The linear gradient theory (LGT) combined with the Soave-Redlich-Kwong (SRK EoS) and the Peng-Robinson (PR EoS) equations of state has been used to correlate the interfacial tension data of the methane-water system. The pure component influence parameters and the binary interaction coefficient...... for the mixture influence parameter have been obtained for this system. The model was successfully applied to correlate the interfacial tension data set to within 2.3% for the linear gradient theory and the SRK EoS (LGT-SRK) and 2.5% for the linear gradient theory and PE EoS (LGT-PR). A posteriori comparison...... of data not used in the parameterisation were to within 3.2% for the LGT-SRK model and 2.7% for the LGT-PR model. An exhaustive literature review resulted in a large database for the investigation which covers a wide range of temperature and pressures. The results support the success of the linear...

  3. Resposta de estruturas lineares sujeitas a carregamento dinâmico Response of linear structures subjected to dynamic loading

    Directory of Open Access Journals (Sweden)

    Vítor Faustino Pereira

    1982-11-01

    Full Text Available Demonstração do emprego da Transformada de Fourier no cálculo da resposta de estruturas de comportamento linear sujeitas a carregamento dinâmico. O emprego desta técnica é vantajoso quando a resposta é obtida numericamente graças ao algoritmo de Transformada Rápida de Fourier. The objective of this work is to show the use of Fourier Transform in the evaluation of the response of linear structures subjected to dynamic loading. The use of this technique is advantageous when the response is obtained numerically due to the Fast Fourier Transform algorithm.

  4. Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

    DEFF Research Database (Denmark)

    Kuhlman, Thomas Scheby; Mikkelsen, Kurt V.; Møller, Klaus Braagaard;

    2009-01-01

    We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a refer......We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared...

  5. Novel approaches to the calculation and comparison of thermoregulatory parameters: Non-linear regression of metabolic rate and evaporative water loss in Australian rodents.

    Science.gov (United States)

    Tomlinson, Sean

    2016-04-01

    The calculation and comparison of physiological characteristics of thermoregulation has provided insight into patterns of ecology and evolution for over half a century. Thermoregulation has typically been explored using linear techniques; I explore the application of non-linear scaling to more accurately calculate and compare characteristics and thresholds of thermoregulation, including the basal metabolic rate (BMR), peak metabolic rate (PMR) and the lower (Tlc) and upper (Tuc) critical limits to the thermo-neutral zone (TNZ) for Australian rodents. An exponentially-modified logistic function accurately characterised the response of metabolic rate to ambient temperature, while evaporative water loss was accurately characterised by a Michaelis-Menten function. When these functions were used to resolve unique parameters for the nine species studied here, the estimates of BMR and TNZ were consistent with the previously published estimates. The approach resolved differences in rates of metabolism and water loss between subfamilies of Australian rodents that haven't been quantified before. I suggest that non-linear scaling is not only more effective than the established segmented linear techniques, but also is more objective. This approach may allow broader and more flexible comparison of characteristics of thermoregulation, but it needs testing with a broader array of taxa than those used here.

  6. Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.

    Science.gov (United States)

    Dziedzic, J; Hill, Q; Skylaris, C-K

    2013-12-07

    We present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been implemented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ in terms of a systematically improvable basis set which is equivalent to plane waves, it is possible to achieve large basis set accuracy in routine calculations. The spatial localisation of the NGWFs allows us to exploit the exponential decay of the density matrix in systems with a band gap in order to compute the exchange energy with a computational effort that increases linearly with the number of atoms. We describe the implementation of this approach in the ONETEP program for linear-scaling first principles quantum mechanical calculations. We present extensive numerical validation of all the steps in our method. Furthermore, we find excellent agreement in energies and structures for a wide variety of molecules when comparing with other codes. We use our method to perform calculations with the B3LYP exchange-correlation functional for models of myoglobin systems bound with O2 and CO ligands and confirm that the same qualitative behaviour is obtained as when the same myoglobin models are studied with the DFT+U approach which is also available in ONETEP. Finally, we confirm the linear-scaling capability of our method by performing calculations on polyethylene and polyacetylene chains of increasing length.

  7. Precise measurement and calculation of coincidence summing corrections for point and linear sources.

    Science.gov (United States)

    Sima, Octavian; Arnold, Dirk

    2012-09-01

    Point sources of (60)Co, (133)Ba, (134)Cs and (152)Eu, calibrated at Physikalisch-Technische Bundesanstalt were measured in 13 positions on the axis of a 50% relative efficiency p-type detector. The peak and total efficiencies were calibrated using single photon emitting nuclides. Precise experimental values of the coincidence summing corrections were evaluated in each geometry. Synthetic linear source data, as well as the corresponding peak and total efficiency curves, were prepared using the dependence of the count rates on the position of the emitting point. The coincidence summing corrections for the linear sources were computed, analyzed with respect to different approximations and compared with simulations carried out with GESPECOR. Copyright © 2012 Elsevier Ltd. All rights reserved.

  8. Stress wave propagation in linear viscoelasticity; 2nd report, theory, computer calculation and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Asada, Kazuo (Mitsubishi Heavy Industries Ltd., Tokyo (Japan)); Fukuoka, Hidekazu

    1992-11-01

    Decreasing characteristics of both stress and stress gradient with propagation distance at a 2-dimensional linear viscoelasticity wavefront are derived by using our 3-dimensional theoretical equation for particle velocity discontinuities. By finite-element method code DYNA3D, stress at a noncurvature dilatation wavefront of linear viscoelasticity is shown to decrease exponentially. This result is in good accordance with our theory. By dynamic photoelasticity experiment, stress gradients of urethane rubber plates at 3 types of wavefronts are shown to decrease exponentially at a noncurvature wavefront and are shown to be a decreasing function of (1/[radical]R) exp ([alpha][sub 1][sup 2]/(2[alpha][sub 0][sup 3][xi])) at a curvature wavefront. These experiment results are in good accordance with our theory. (author).

  9. Predicting nonlinear properties of metamaterials from the linear response.

    Science.gov (United States)

    O'Brien, Kevin; Suchowski, Haim; Rho, Junsuk; Salandrino, Alessandro; Kante, Boubacar; Yin, Xiaobo; Zhang, Xiang

    2015-04-01

    The discovery of optical second harmonic generation in 1961 started modern nonlinear optics. Soon after, R. C. Miller found empirically that the nonlinear susceptibility could be predicted from the linear susceptibilities. This important relation, known as Miller's Rule, allows a rapid determination of nonlinear susceptibilities from linear properties. In recent years, metamaterials, artificial materials that exhibit intriguing linear optical properties not found in natural materials, have shown novel nonlinear properties such as phase-mismatch-free nonlinear generation, new quasi-phase matching capabilities and large nonlinear susceptibilities. However, the understanding of nonlinear metamaterials is still in its infancy, with no general conclusion on the relationship between linear and nonlinear properties. The key question is then whether one can determine the nonlinear behaviour of these artificial materials from their exotic linear behaviour. Here, we show that the nonlinear oscillator model does not apply in general to nonlinear metamaterials. We show, instead, that it is possible to predict the relative nonlinear susceptibility of large classes of metamaterials using a more comprehensive nonlinear scattering theory, which allows efficient design of metamaterials with strong nonlinearity for important applications such as coherent Raman sensing, entangled photon generation and frequency conversion.

  10. Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.

    Science.gov (United States)

    García-Jacas, César R; Aguilera-Mendoza, Longendri; González-Pérez, Reisel; Marrero-Ponce, Yovani; Acevedo-Martínez, Liesner; Barigye, Stephen J; Avdeenko, Tatiana

    2015-01-01

    The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computation of the 3D Multi-Linear algebraic molecular indices. The main motivation for developing this module is to deal with the computational complexity experienced during the calculation of the descriptors over large datasets. To accomplish this task, a multi-server computing platform named T-arenal was developed, which is suited for institutions with many workstations interconnected through a local network and without resources particularly destined for computation tasks. This new system was deployed in 337 workstations and it was perfectly integrated with the QuBiLS-MIDAS software. To illustrate the usability of the T-arenal platform, performance tests over a dataset comprised of 15 000 compounds are carried out, yielding a 52 and 60 fold reduction in the sequential processing time for the 2-Linear and 3-Linear indices, respectively. Therefore, it can be stated that the T-arenal based distribution of computation tasks constitutes a suitable strategy for performing high-throughput calculations of 3D Multi-Linear descriptors over thousands of chemical structures for posterior QSAR and/or ADME-Tox studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Tidal Response of Jupiter and Saturn from CMS calculationsTidal Response of Jupiter and Saturn from CMS calculations

    Science.gov (United States)

    Wahl, Sean; Hubbard, William B.; Militzer, Burkhard

    2016-10-01

    The Juno gravity science system promises to provide observational data from Jupiter's gravitational field at an unprecedented precision. Meanwhile, recent ab-initio simulations on mixtures of hydrogen and helium allow for the construction of realistic interior models. The concentric Maclaurin spheroid (CMS) numerical method has been developed for efficient, non-perturbative, self-consistent calculations of shape and gravitational field of a rotating liquid body to this desired precision. Here we present a generalization of the CMS method to three dimensions and included the effect of tides from a satellite. We have identified a number of unexpected features of the static tidal response in the case where a planet's shape is dominated by the rotational bulge. In the general case, there is state mixing of the spherical-harmonic components of the response to the corresponding components of the rotational and tidal excitations. This breaks the degeneracy of the tidal love numbers knm with m, and introduces a dependence of knm on the orbital distance of the satellite. Notably for Jupiter and Saturn, the predicted value of k2 is significantly higher when the planet's high rotation rates are taken into account: k2=0.413 for Saturn and k2=0.590 for Jupiter, accounting for an ~13% and 10% increase over the non-rotating case respectively. We have also done preliminary estimates for the off-resonance dynamic response, which may lead to an additional significant increase in k2. Accurate models of tidal response will be essential for interpreting gravity observations from Juno and future studies, particularly for when filtering for signals from interior dynamics in the observed field. This work was supported by NASA's Juno project. Sean Wahl and Burkhard Militzer acknowledge the support of the National Science Foundation (astronomy and astrophysics research grant 1412646).

  12. Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

    CERN Document Server

    Natarajan, Bhaarathi; Casida, Mark E; Deutsch, Thierry; Burchak, Olga N; Philouze, Christian; Balakirev, Maxim Y

    2011-01-01

    Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital program deMon2k for the calculation of electronic absorption spectra of N2 using the TD local density approximation (LDA). The two programs give comparable excitation energies and absorption spectra once suitably extensive basis sets are used. Convergence of LDA density orbitals and orbital energies to the basis-set limit is significantly faster for BigDFT than for deMon2k. However the number of virtual orbitals used in TD-DFT calculations is a parameter in BigDFT, while all virtual orbitals are included in TD-DFT calculations in deMon2k. As a reality check, we report the x-ray crystal structure and the measured and calculated absorption spectrum (excitation energies and oscillator strengths) of the small organic molecule N-cyclohexyl-2-(4-methoxyphenyl)imidaz...

  13. Application of Lie algebraic method to the calculation of rotational spectra for linear triatomic molecules

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The Hamiltonian describing rotational spectra of linear triatomic molecules has been derived by using the dynamical Lie algebra of symmetry group U1(4)U,(4). After rovibrational interactions being considered, the eigenvalue expression of the Hamiltonian has the form of term value equation commonly used in spectrum analysis. The molecular rotational constants can be obtained by using the expression and fitting it to the observed lines. As an example, the rotational levels of v2 band for transition (0200-0110) of molecules N2O and HCN have been fitted and the fitting root-mean-square errors (RMS) are 0.00001 and 0.0014 cm-1, respectively.

  14. Scatter dose calculation for anti-scatter linear grids in mammography.

    Science.gov (United States)

    Al Kafi, M A; Maalej, N; Naqvi, A A

    2009-10-01

    Monte Carlo simulations were used to optimize the geometry of a mammography anti-scatter linear grid to achieve minimum scatter-to-primary ratio (SPR) for different X-ray tube voltages. A single optimum design of the grid with 0.9mm septa height, 12microm septa thickness and 100microm interspace thickness was found for breast phantom thicknesses between 30 and 80mm. The optimal grid has 0.153-0.330 scatter-to-primary ratio, a Bucky factor (BF) less than 2.5 and a contrast improvement factor (CIF) of 1.3.

  15. Scaling and linear response in the GOY model

    NARCIS (Netherlands)

    Kadanoff, Leo; Lohse, Detlef; Schörghofer, Norbert

    1997-01-01

    The GOY model is a model for turbulence in which two conserved quantities cascade up and down a linear array of shells. When the viscosity parameter, small nu, Greek, is small the model has a qualitative behavior which is similar to the Kolmogorov theories of turbulence. Here a static solution to th

  16. Response of weeping willows to linear alkylbenzene sulfonate

    DEFF Research Database (Denmark)

    Yu, X.; Trapp, Stefan; Zhou, P.

    2006-01-01

    Linear alkylbenzene sulfonate (LAS) is the most commonly used anionic surfactant in laundry detergents and cleaning agents. LAS compounds are found in surface waters and soils. The short-term acute toxicity of LAS to weeping willows (Salix babylonica L.) was investigated. Willow cuttings were grown...

  17. Stability and response bounds of non-conservative linear systems

    DEFF Research Database (Denmark)

    Pommer, Christian

    2003-01-01

    For a linear system of second order differential equations the stability is studied by Lyapunov's direct method. The Lyapunov matrix equation is solved and a sufficient condition for stability is expressed by the system matrices. For a system which satisfies the condition for stability the Lyapunov...

  18. The linear and non-linear magnetic response of a tri-uranium single molecule magnet

    Science.gov (United States)

    Shivaram, B. S.; Colineau, E.; Griveau, J.; Kumar, P.; Celli, V.

    2017-03-01

    We report here low temperature magnetization isotherms for the single molecule magnet, (UO2-L)3. By analyzing the low temperature magnetization in terms of M  =  χ 1 B  +  χ 3 B 3 we extract the linear susceptibility χ 1 and the leading order nonlinear susceptibility χ 3. We find that χ 1 exhibits a peak at a temperature of T 1  =  10.4 K with χ 3 also exhibiting a peak but at a reduced temperature T 3  =  5 K. At the lowest temperatures the isotherms exhibit a critical field B c  =  11.5 T marked by a clear point of inflection. A minimal Hamiltonian employing S  =  1 (pseudo) spins with only a single energy scale (successfully used to model the behavior of bulk f-electron metamagnets) is shown to provide a good description of the observed linear scaling between T 1, T 3 and B c. We further show that a Heisenberg Hamiltonian previously employed by Carretta et al (2013 J. Phys.: Condens. Matter 25 486001) to model this single molecule magnet gives formulas for the angle averaged susceptibilities (in the Ising limit) very similar to those of the minimal model.

  19. Measurements of dynamical response of non-linear systems. How hard can it be?

    DEFF Research Database (Denmark)

    Darula, Radoslav

    2015-01-01

    Measurements of a dynamical response of linear system are widely used in praxis, they are standardized and well known. On the other hand, for the non-linear systems the principle of superposition can’t be applied and also the non-linear systems can excite the harmonics or undergo jump phenomena...

  20. CFORM- LINEAR CONTROL SYSTEM DESIGN AND ANALYSIS: CLOSED FORM SOLUTION AND TRANSIENT RESPONSE OF THE LINEAR DIFFERENTIAL EQUATION

    Science.gov (United States)

    Jamison, J. W.

    1994-01-01

    CFORM was developed by the Kennedy Space Center Robotics Lab to assist in linear control system design and analysis using closed form and transient response mechanisms. The program computes the closed form solution and transient response of a linear (constant coefficient) differential equation. CFORM allows a choice of three input functions: the Unit Step (a unit change in displacement); the Ramp function (step velocity); and the Parabolic function (step acceleration). It is only accurate in cases where the differential equation has distinct roots, and does not handle the case for roots at the origin (s=0). Initial conditions must be zero. Differential equations may be input to CFORM in two forms - polynomial and product of factors. In some linear control analyses, it may be more appropriate to use a related program, Linear Control System Design and Analysis (KSC-11376), which uses root locus and frequency response methods. CFORM was written in VAX FORTRAN for a VAX 11/780 under VAX VMS 4.7. It has a central memory requirement of 30K. CFORM was developed in 1987.

  1. Some numerical calculations by using linear classical sonic theories approached from sub- or supersonic speeds

    Science.gov (United States)

    Yamamoto, Y.; Ando, S.

    1987-01-01

    The unsteady aerodynamics of a two-dimensional wing at sonic speed are studied by using so-called classical sonic theories (linear), approached from supersonic flow (M=1+0) or subsonic flow (M=1-0). In the former approach, the exact expressions of lift and lift distribution are obtained in terms of Fresnel integrals, while in the latter approach an integral equation must be solved, the kernel function of which is obtained from the subsonic Possio's equation and has a root singularity. The discrete analysis is adopted on the basis of the semicircle method (SCM) and the weighting function for subsonic-flow-Gauss-quadrature, as well as modified characteristics obtained from both approaches agree quite well with each other. The results obtained by the present computations are compared with those of DLM-C (subsonic 2D code) developed by ANDO et al, and are found to give a reasonable outer boundary for subsonic unsteady aerodynamics.

  2. Electromagnetic Performance Calculation of HTS Linear Induction Motor for Rail Systems

    Science.gov (United States)

    Liu, Bin; Fang, Jin; Cao, Junci; Chen, Jie; Shu, Hang; Sheng, Long

    2017-07-01

    According to a high temperature superconducting (HTS) linear induction motor (LIM) designed for rail systems, the influence of electromagnetic parameters and mechanical structure parameters on the electromagnetic horizontal thrust, vertical force of HTS LIM and the maximum vertical magnetic field of HTS windings are analyzed. Through the research on the vertical field of HTS windings, the development regularity of the HTS LIM maximum input current with different stator frequency and different thickness value of the secondary conductive plate is obtained. The theoretical results are of great significance to analyze the stability of HTS LIM. Finally, based on theory analysis, HTS LIM test platform was built and the experiment was carried out with load. The experimental results show that the theoretical analysis is correct and reasonable.

  3. Comparisons of linear and nonlinear plasma response models for non-axisymmetric perturbations

    Energy Technology Data Exchange (ETDEWEB)

    Turnbull, A. D.; Ferraro, N. M.; Lao, L. L.; Lanctot, M. J. [General Atomics, P.O. Box 85608, San Diego, California 92186-5608 (United States); Izzo, V. A. [University of California-San Diego, 9500 Gilman Dr., La Jolla, California 92093-0417 (United States); Lazarus, E. A.; Hirshman, S. P. [Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, Tennessee 37831 (United States); Park, J.-K.; Lazerson, S.; Reiman, A. [Princeton Plasma Physics Laboratory, P.O. Box 451, Princeton, New Jersey 08543-0451 (United States); Cooper, W. A. [Association Euratom-Confederation Suisse, Centre de Recherches en Physique des Plasmas, Ecole Polytechnique Federale de Lausanne, Lausanne (Switzerland); Liu, Y. Q. [Culham Centre for Fusion Energy, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB (United Kingdom); Turco, F. [Columbia University, 116th St and Broadway, New York, New York 10027 (United States)

    2013-05-15

    With the installation of non-axisymmetric coil systems on major tokamaks for the purpose of studying the prospects of ELM-free operation, understanding the plasma response to the applied fields is a crucial issue. Application of different response models, using standard tools, to DIII-D discharges with applied non-axisymmetric fields from internal coils, is shown to yield qualitatively different results. The plasma response can be treated as an initial value problem, following the system dynamically from an initial unperturbed state, or from a nearby perturbed equilibrium approach, and using both linear and nonlinear models [A. D. Turnbull, Nucl. Fusion 52, 054016 (2012)]. Criteria are discussed under which each of the approaches can yield a valid response. In the DIII-D cases studied, these criteria show a breakdown in the linear theory despite the small 10{sup −3} relative magnitude of the applied magnetic field perturbations in this case. For nonlinear dynamical evolution simulations to reach a saturated nonlinear steady state, appropriate damping mechanisms need to be provided for each normal mode comprising the response. Other issues arise in the technical construction of perturbed flux surfaces from a displacement and from the presence of near nullspace normal modes. For the nearby equilibrium approach, in the absence of a full 3D equilibrium reconstruction with a controlled comparison, constraints relating the 2D system profiles to the final profiles in the 3D system also need to be imposed to assure accessibility. The magnetic helicity profile has been proposed as an appropriate input to a 3D equilibrium calculation and tests of this show the anticipated qualitative behavior.

  4. Lead-lag relationships between stock and market risk within linear response theory

    Science.gov (United States)

    Borysov, Stanislav; Balatsky, Alexander

    2015-03-01

    We study historical correlations and lead-lag relationships between individual stock risks (standard deviation of daily stock returns) and market risk (standard deviation of daily returns of a market-representative portfolio) in the US stock market. We consider the cross-correlation functions averaged over stocks, using historical stock prices from the Standard & Poor's 500 index for 1994-2013. The observed historical dynamics suggests that the dependence between the risks was almost linear during the US stock market downturn of 2002 and after the US housing bubble in 2007, remaining at that level until 2013. Moreover, the averaged cross-correlation function often had an asymmetric shape with respect to zero lag in the periods of high correlation. We develop the analysis by the application of the linear response formalism to study underlying causal relations. The calculated response functions suggest the presence of characteristic regimes near financial crashes, when individual stock risks affect market risk and vice versa. This work was supported by VR 621-2012-2983.

  5. Linear response of galactic halos to adiabatic gravitational perturbations

    CERN Document Server

    Murali, C; Murali, Chigurupati; Tremaine, Scott

    1997-01-01

    We determine the response of a self-similar isothermal stellar system to small adiabatic gravitational perturbations. For odd spherical harmonics, the response is identical to the response of the analogous isothermal fluid system. For even spherical harmonics, the response can be regarded as an infinite series of wavetrains in $\\log r$, implying alternating compression and rarefaction in equal logarithmic radius intervals. Partly because of the oscillatory nature of the solutions, tidal fields from external sources are not strongly amplified by an intervening isothermal stellar system, except at radii can even screen the external tidal field in a manner analogous to Debye screening. As Weinberg has pointed out, individual resonances in a stellar system can strongly amplify external tidal fields over a limited radial range, but we cannot address this possibility because we examine only adiabatic perturbations. We also discuss the application of our method to the halo response caused by the slow growth of an em...

  6. Using crosscorrelation techniques to determine the impulse response of linear systems

    Science.gov (United States)

    Dallabetta, Michael J.; Li, Harry W.; Demuth, Howard B.

    1993-01-01

    A crosscorrelation method of measuring the impulse response of linear systems is presented. The technique, implementation, and limitations of this method are discussed. A simple system is designed and built using discrete components and the impulse response of a linear circuit is measured. Theoretical and software simulation results are presented.

  7. A quantum-mechanical perspective on linear response theory within polarizable embedding

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Norman, Patrick; Kongsted, Jacob

    2017-01-01

    We present a derivation of linear response theory within polarizable embedding starting from a rigorous quantum-mechanical treatment of a composite system. To this aim, two different subsystem decompositions (symmetric and nonsymmetric) of the linear response function are introduced and the pole...

  8. Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

    Science.gov (United States)

    Franco de Carvalho, Felipe; Curchod, Basile F. E.; Penfold, Thomas J.; Tavernelli, Ivano

    2014-04-01

    Using an approach based upon a set of auxiliary many-electron wavefunctions we present a rigorous derivation of spin-orbit coupling (SOC) within the framework of linear-response time-dependent density functional theory (LR-TDDFT). Our method is based on a perturbative correction of the non-relativistic collinear TDDFT equations using a Breit-Pauli spin-orbit Hamiltonian. The derivation, which is performed within both the Casida and Sternheimer formulations of LR-TDDFT, is valid for any basis set. The requirement of spin noncollinearity for the treatment of spin-flip transitions is also discussed and a possible alternative solution for the description of these transitions in the collinear case is also proposed. Our results are validated by computing the SOC matrix elements between singlet and triplet states of two molecules, formaldehyde and acetone. In both cases, we find excellent agreement with benchmark calculations performed with a high level correlated wavefunction method.

  9. Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

    Energy Technology Data Exchange (ETDEWEB)

    Franco de Carvalho, Felipe; Curchod, Basile F. E.; Tavernelli, Ivano, E-mail: ivano.tavernelli@epfl.ch [Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 (Switzerland); Penfold, Thomas J. [SwissFEL, Paul Scherrer Inst, CH-5232 Villigen (Switzerland)

    2014-04-14

    Using an approach based upon a set of auxiliary many-electron wavefunctions we present a rigorous derivation of spin-orbit coupling (SOC) within the framework of linear-response time-dependent density functional theory (LR-TDDFT). Our method is based on a perturbative correction of the non-relativistic collinear TDDFT equations using a Breit-Pauli spin-orbit Hamiltonian. The derivation, which is performed within both the Casida and Sternheimer formulations of LR-TDDFT, is valid for any basis set. The requirement of spin noncollinearity for the treatment of spin-flip transitions is also discussed and a possible alternative solution for the description of these transitions in the collinear case is also proposed. Our results are validated by computing the SOC matrix elements between singlet and triplet states of two molecules, formaldehyde and acetone. In both cases, we find excellent agreement with benchmark calculations performed with a high level correlated wavefunction method.

  10. A numerical simulation method for calculation of linear attenuation coefficients of unidentified sample materials in routine gamma ray spectrometry

    Directory of Open Access Journals (Sweden)

    Badawi Mohamed S.

    2015-01-01

    Full Text Available When using gamma ray spectrometry for radioactivity analysis of environmental samples (such as soil, sediment or ash of a living organism, relevant linear attenuation coefficients should be known - in order to calculate self-absorption in the sample bulk. This parameter is additionally important since the unidentified samples are normally different in composition and density from the reference ones (the latter being e. g. liquid sources, commonly used for detection efficiency calibration in radioactivity monitoring. This work aims at introducing a numerical simulation method for calculation of linear attenuation coefficients without the use of a collimator. The method is primarily based on calculations of the effective solid angles - compound parameters accounting for the emission and detection probabilities, as well as for the source-to-detector geometrical configuration. The efficiency transfer principle and average path lengths through the samples themselves are employed, too. The results obtained are compared with those from the NIST-XCOM data base; close agreement confirms the validity of the numerical simulation method approach.

  11. Equivalent linear and nonlinear site response analysis for design and risk assessment of safety-related nuclear structures

    Energy Technology Data Exchange (ETDEWEB)

    Bolisetti, Chandrakanth, E-mail: cb76@buffalo.edu [University at Buffalo, The State University of New York, North Campus, 212 Ketter Hall, Amherst, NY 14260 (United States); Whittaker, Andrew S., E-mail: awhittak@buffalo.edu [University at Buffalo, The State University of New York, North Campus, 212 Ketter Hall, Amherst, NY 14260 (United States); Mason, H. Benjamin, E-mail: ben.mason@oregonstate.edu [Oregon State University, 101 Kearney Hall, Corvallis, OR 97331 (United States); Almufti, Ibrahim, E-mail: ibrahim.almufti@arup.com [Advanced Technology + Research, ARUP, 560 Mission Street, Suite 700, San Francisco, CA (United States); Willford, Michael, E-mail: michael.willford@arup.com [Advanced Technology + Research, ARUP, 560 Mission Street, Suite 700, San Francisco, CA (United States)

    2014-08-15

    Highlights: • Performed equivalent linear and nonlinear site response analyses using industry-standard numerical programs. • Considered a wide range of sites and input ground motions. • Noted the practical issues encountered while using these programs. • Examined differences between the responses calculated from different programs. • Results of biaxial and uniaxial analyses are compared. - Abstract: Site response analysis is a precursor to soil-structure interaction analysis, which is an essential component in the seismic analysis of safety-related nuclear structures. Output from site response analysis provides input to soil-structure interaction analysis. Current practice in calculating site response for safety-related nuclear applications mainly involves the equivalent linear method in the frequency-domain. Nonlinear time-domain methods are used by some for the assessment of buildings, bridges and petrochemical facilities. Several commercial programs have been developed for site response analysis but none of them have been formally validated for large strains and high frequencies, which are crucial for the performance assessment of safety-related nuclear structures. This study sheds light on the applicability of some industry-standard equivalent linear (SHAKE) and nonlinear (DEEPSOIL and LS-DYNA) programs across a broad range of frequencies, earthquake shaking intensities, and sites ranging from stiff sand to hard rock, all with a focus on application to safety-related nuclear structures. Results show that the equivalent linear method is unable to reproduce the high frequency acceleration response, resulting in almost constant spectral accelerations in the short period range. Analysis using LS-DYNA occasionally results in some unrealistic high frequency acceleration ‘noise’, which can be removed by smoothing the piece-wise linear backbone curve. Analysis using DEEPSOIL results in abrupt variations in the peak strains of consecutive soil layers

  12. Application of Lie algebraic method to the calculation of rotational spectra for linear triatomic molecules

    Institute of Scientific and Technical Information of China (English)

    MENG; Qingtian

    2001-01-01

    [1]Iachello, F, Levine, R. D., Algebraic approach to molecular rotation-vibration spectra, I. Diatomic molecules, J, Chem.Phys.. 1982, 77: 3046.[2]Iachello. F.. Oss, S., Overtone frequencies and intensities of bent XY2 molecules in the vibron model, J. Mol. Spectrosc.,1990,142: 85.[3]Van Roosmalen, O. S., Iachello, F., Levine, R. D. et al., Algebraic approach to molecular rotation-vibration spectra, II. Triatomic molecules, J. Chem. Phys., 1983, 79: 2515.[4]Iachello, F., Levine, R. D., Algebraic approach to molecular rotation-vibration spectra, Int. J. Quantum Chem., 1983, 23:1679.[5]Cooper, I. L., Levine, R. D., Computed overtone spectra of linear triatomic molecules by dynamical symmetry, J. Mol. Spectrosc., 1991, 148: 391.[6]Iachello. F., Manini. N., Oss, S., Quasi-linear four-atomic molecules in the vibron model, J. Mol. Spectrosc., 1992, 156:190.[7]Wiesenfeld, L.. The vibron model for methane: stretch-bend interactions, J. Mol. Spectrosc., 1997, 184: 277.[8]Zheng, Y.. Ding, S., Vibrational spectra of HCN and OCS from second-order expansion of the U1(4) U2(4) algebra,Phys. Lett. A. 1999. 256: 197.[9]Zheng, Y.. Ding. S., Algebraic method for determining the potential energy surface for nonlinear triatomic molecules, Chem. Phys., 1999, 247: 225.[10]Zheng, Y.. Ding, S.. Algebraic description of stretching and bending vibrational spectra of H2O and H2S, J. Mol. Spectrosc.,2000. 201: 109.[11]Meng. Q., Zheng, Y., Ding, S., Lie algebraic approach to Fermi resonance levels of CS2 and CO2, Int. J. Quantum Chem.,2001, 81: 154.[12]Ding, S., Zheng, Y., Lie algebraic approach to potential energy surface for symmetric triatomic molecules, J. Chem. Phys.,1999. 111: 4466.[13]Zheng. Y., Ding, S., Algebraic approach to the potential energy surface for the electronic ground state of ozone, Chem.Phys.. 2000. 255: 217.[14]Zheng. Y., Ding, S., Theoretical study of nonlinear triatomic molecular potential energy surfaces: Lie

  13. Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

    Science.gov (United States)

    García-Aldea, David; Alvarellos, J. E.

    2009-03-01

    We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

  14. Linear response of a pre- and post-selected system to an external field

    Energy Technology Data Exchange (ETDEWEB)

    Ban, Masashi, E-mail: ban.masashi@ocha.ac.jp

    2015-02-06

    Linear response to an external field is studied for a quantum system with pre- and post-selection. Effects of an external field on strong and weak values of a system observable are found. The external field applied after the measurement of the observable influences the linear response of the system through post-selection. A time-symmetric property in the linear response is found. - Highlights: • The linear response theory is applied to a quantum system with pre-selection and post-selection. • It is found how an external field affects strong and weak values of a measured system observable • Not only an external field before measurement but also one after measurement influences the linear response due to the post-selection.

  15. Response of weeping willows to linear alkylbenzene sulfonate.

    Science.gov (United States)

    Yu, Xiaozhang; Trapp, Stefan; Zhou, Puhua; Peng, Xiaoying; Cao, Xi

    2006-06-01

    Linear alkylbenzene sulfonate (LAS) is the most commonly used anionic surfactant in laundry detergents and cleaning agents. LAS compounds are found in surface waters and soils. The short-term acute toxicity of LAS to weeping willows (Salix babylonica L.) was investigated. Willow cuttings were grown in hydroponic solution spiked with LAS at 24.0+/-1 degrees C for 192 h. The normalized relative transpiration of plants was used to determine toxicity. Severe reduction of the transpiration was only found for high doses of LAS (240 mgl(-1)). Chlorophyll contents in leaves of treated plants varied with the dose of LAS, but there was no significant linear correlation. The activities of the enzymes superoxide dismutases (SOD), catalase (CAT), and peroxidase (POD) were quantified at the end of experiments. At higher concentrations of LAS (240 mgl(-1)), the activities of SOD and CAT were decreased. The correlation between the dose of LAS and the POD activity in leaf cells was the highest of all enzyme assays (R(2)=0.5). EC(50) values for a 50% inhibition of the transpiration of the trees were estimated to 374 mgl(-1) (72 h) and 166 mgl(-1) (192 h). Results from this experiment indicated that phytotoxic effects of LAS on willow trees are not expected for normal environmental conditions.

  16. Experimental linear and calculated nonlinear optical properties of SeTePb glassy films

    Science.gov (United States)

    Atyia, H. E.; Bekheet, A. E.

    2017-07-01

    Se90Te8Pb2 and Se90Te4Pb6 compositions have been prepared in bulk and thin film forms. Transmittance and reflectance have been measured for the investigated films over the wavelength range (500-2500 nm). The studied films are transparent where no light absorbed or scattered at the longer wavelength region, while they are absorbing at shorter wavelengths. The optical constants have been determined from the analysis of the transmittance and reflectance data using Murmann,s exact equations. The observed decrease in refractive index (n) values with Pb content is attributed to the increase of polarizability with Pb addition. Analysis of refractive index data yields some important parameters. An increase of Pb content in the studied film samples enlarge the Urbach's energy Ee values from 0.071 to 0.12 eV, which considered due to increase of the disorder defect localized states. These localized states arise due to the high difference in atomic radii of Te and Pb atoms. The optical transitions are found to be indirect with optical energy gap decreasing from 1.7 to 1.19 eV with increasing Pb content. The nonlinear optical susceptibility and the nonlinear refractive index are calculated from the obtained data and their dependence of Pb content is discussed as well.

  17. Ab initio calculation of through-space magnetic shielding of linear polycyclic aromatic hydrocarbons (acenes): extent of aromaticity.

    Science.gov (United States)

    Martin, Ned H; Caldwell, Brian W; Carlson, Katie P; Teague, Matthew R

    2009-02-01

    GIAO-HF within Gaussian 03 was employed to compute the NMR isotropic shielding values of a diatomic hydrogen probe above a series of acenes (linear polycyclic aromatic hydrocarbons). Subtraction of the isotropic shielding of diatomic hydrogen by itself allowed the determination of computed through-space proton NMR shielding increment surfaces for these systems. Shielding was observed above the center of each aromatic ring, but the magnitude of calculated shielding above each ring center depends on the number of fused benzenoid rings. The computed shielding increments above each ring center were correlated to other measures of extent of aromaticity, including geometric, energetic, and magnetic measurements.

  18. Real-time, real-space implementation of the linear response time-dependent density-functional theory

    Science.gov (United States)

    Yabana, K.; Nakatsukasa, T.; Iwata, J.-I.; Bertsch, G. F.

    We review our methods to calculate optical response of molecules in the linear response time-dependent density-functional theory. Three distinct formalisms which are implemented in the three-dimensional grid representation are explained in detail. They are the real-time method solving the time-dependent Kohn-Sham equation in the time domain, the modified Sternheimer method which calculates the response to an external field of fixed frequency, and the matrix eigenvalue approach. We also illustrate treatments of the scattering boundary condition, needed to accurately describe photoionization processes. Finally, we show how the real-time formalism for molecules can be used to determine the response of infinite periodic systems.

  19. Real-time, real-space implementation of the linear response time-dependent density-functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Yabana, K.; Nakatsukasa, T. [Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Institute of Physics, University of Tsukuba, Tsukuba 305-8571 (Japan); Iwata, J.I. [Center for Computational Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Bertsch, G.F. [Department of Physics and Institute for Nuclear Theory, University of Washington, Seattle 98195 (United States)

    2006-04-15

    We review our methods to calculate optical response of molecules in the linear response time-dependent density-functional theory. Three distinct formalisms which are implemented in the three-dimensional grid representation are explained in detail. They are the real-time method solving the time-dependent Kohn-Sham equation in the time domain, the modified Sternheimer method which calculates the response to an external field of fixed frequency, and the matrix eigenvalue approach. We also illustrate treatments of the scattering boundary condition, needed to accurately describe photoionization processes. Finally, we show how the real-time formalism for molecules can be used to determine the response of infinite periodic systems. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. Trimer effects in fragment molecular orbital-linear combination of molecular orbitals calculation of one-electron orbitals for biomolecules.

    Science.gov (United States)

    Kobori, Tomoki; Sodeyama, Keitaro; Otsuka, Takao; Tateyama, Yoshitaka; Tsuneyuki, Shinji

    2013-09-07

    The fragment molecular orbital (FMO)-linear combination of molecular orbitals (LCMO) method incorporates as an efficient post-process calculation of one-electron orbitals of the whole system after the FMO total energy calculation. A straightforward way to increase the accuracy is inclusion of the trimer effect. Here, we derive a comprehensive formulation called the FMO3-LCMO method. To keep the computational costs of the trimer term low enough, we use a matrix-size reduction technique. We evaluated the accuracy and efficiency of the FMO3-LCMO scheme in model biological systems (alanine oligomer and chignolin). The results show that delocalized electronic orbitals with covalent and hydrogen bonds are better described at the trimer level, and the FMO3-LCMO method is applicable to quantitative evaluations of a wide range of frontier orbitals in large biosystems.

  1. Relativistic configuration interaction plus linearized-coupled-cluster calculations of U2 + energies, g factors, transition rates, and lifetimes

    Science.gov (United States)

    Savukov, I.; Safronova, U. I.; Safronova, M. S.

    2015-11-01

    Excitation energies, term designations, g factors, transition rates, and lifetimes of U2 + are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm-1. In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U2 + that are not available from experiment. The theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.

  2. Stability and response bounds of non-conservative linear systems

    DEFF Research Database (Denmark)

    Kliem, Wolfhard; Pommer, Christian

    2004-01-01

    This paper develops a stability theorem and response bounds for non-conservative systems of the form MX + (D + G)x + (K + N)x = f(t), with hermitian positive-definite matrices M, D and K, and skew-hermitian matrices G and N. To this end, we first find a Lyapunov function by solving the Lyapunov...... matrix equation. Then, if a system satisfies the condition of the stability theorem, the associated Lyapunov function can be used to obtain response bounds for the norms as well as for the individual coordinates of the solution. Examples from rotor dynamics illustrate the results....

  3. Reduction of trend errors in power calculation by linear transformation of measured axial lengths.

    Science.gov (United States)

    Norrby, Sverker; Lydahl, Eva; Koranyi, Gabor; Taube, Mikaela

    2003-01-01

    To find a method to improve the refractive outcome in short eyes and long eyes without sacrificing the outcome in normal eyes. St. Erik's Eye Hospital, Stockholm, Sweden. In a prospective study, 148 patients eligible for cataract surgery were measured with 2 different A-scans (BVI Axis, B.V. International; Sonomed 1500, Sonomed Inc.). Refraction was determined 6 weeks postoperatively. The postoperative refraction was compared with the refraction predicted by the Holladay 1, Hoffer Q, and SRK/T formulas; formula constants were optimized to give a zero mean error. The mean absolute error (MAE) was used as an outcome measure. The BVI Axis measured consistently shorter than Sonomed 1500. The mean axial lengths (ALs) were 23.033 mm and 23.435 mm, respectively. With the BVI Axis, an MAE of 0.44 diopter (D), 0.44 D, and 0.47 D was obtained, with the Holladay 1, Hoffer Q, and SRK/T formulas, respectively, with a trend toward undercorrecting short eyes and overcorrecting long eyes. The MAE with the Sonomed 1500 was 0.38 D, 0.39 D, and 0.40 D, respectively. By adding 0.402 mm to each measured value in the BVI Axis data set, the mean AL was transformed to 23.435 mm. With the transformed data, the MAE improved to 0.42 D, 0.43 D, and 0.44 D, respectively, with a reduced trend toward undercorrection and overcorrection. The 0.04 D difference between the instruments, although not statistically significant, may depend on measurement precision. Extending the concept of transformation, a minimum MAE of 0.41 D was obtained with the Holladay 1 at a mean AL of 24.0 mm, 0.43 D with Hoffer Q at 23.9 mm, and 0.40 D with SRK/T at 24.4 mm. The trend toward undercorrection and overcorrection was eliminated at the optimum for each formula. There were systematic differences in measured AL depending on equipment. Thus, the calculated powers differed and caused error in the degree of compliance between the labeled formula constant of an intraocular lens and the equipment used. Although

  4. Linear elastic response of tubes to internal detonation loading

    NARCIS (Netherlands)

    Beltman, W.M.; Shepherd, J.E.

    2002-01-01

    This paper deals with the structural response of a tube to an internal gaseous detonation. An internal detonation produces a pressure load that propagates down the tube. Because the speed of the gaseous detonation can be comparable to the flexural wave group speed, excitation of flexural waves in th

  5. The hydrodynamical response of a tilted circumbinary disc linear theory and non-linear numerical simulations

    CERN Document Server

    Larwood, J D; Larwood, John D.; Papaloizou, John C.B.

    1996-01-01

    In this paper we present an analytical and numerical study of the response of a circumbinary disc subject to the tidal-forcing of a binary with a fixed circular orbit. We consider fluid discs with a range of thicknesses and binaries with a range of mass ratios, orbital separations and inclination angles. Our numerical simulations are implemented using a SPH code. For our unperturbed disc models, we write a scaling relation for the shear viscosity and deduce that the disc thickness cannot be varied without affecting the viscosity in these kinds of SPH disc models. It is found that maintainance of an inner cavity owing to the tidal truncation of the disc is effective for non-zero orbital inclinations. Also we show that our model discs may precess approximately like rigid bodies, provided that the disc is able to communicate on a length scale comparable to the inner boundary radius by either sonic or viscous effects, in a sufficiently small fraction of the local precession period. Furthermore, the disc precessio...

  6. Molecular size evaluation of linear and branched paraffins from the gasoline pool by DFT quantum chemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Federico Jimenez-Cruz; Georgina C. Laredo [Instituto Mexicano del Petroleo, Mexico (Mexico). Programa de Tratamiento de Crudo Maya

    2004-11-01

    A good approach of the critical molecular dimensions of 35 linear and branched C5-C8 paraffins by DFT quantum chemical calculations at B3LYP/6-31G{asterisk}{asterisk} level of theory in gas phase is described. In this context, we found that either the determined molecular width or width-height average values can be used as critical measures in the analysis for selection of molecular sieves materials, depending on their pore size and shape. The molecular width values for linear and monosubstituted paraffins are 4.2 and 5.5 {angstrom}, respectively. In the case of disubstituted paraffins, the values are 5.5 for 2,3-, 2,4-, 2,5- and 3,4-disubstituted and for 2,2- and 3,3-disubstituted are 6.7-7.1 {angstrom}. The values for ethyl-substituted are 6.1-6.7 {angstrom} and for trisubstituted isoparaffins are 6.7. In order to select a porous material for selective separation of isoparaffins and paraffins, the zeolite diffusivity can be correlated with the critical diameter of the paraffins according to the geometry-limited diffusion concept and the effective minimum dimensions of the molecules. The calculated values of CPK molecular volume of the titled paraffins showed a good discrimination between the number of carbons and molecular size. 25 refs., 4 figs., 2 tabs.

  7. Non-Linear Dynamic Response of a Spur Gear Pair: Modelling and Experimental Comparisons

    Science.gov (United States)

    PARKER, R. G.; VIJAYAKAR, S. M.; IMAJO, T.

    2000-10-01

    The dynamic response of a spur gear pair is investigated using a finite element/contact mechanics model that offers significant advantages for dynamic gear analyses. The gear pair is analyzed across a wide range of operating speeds and torques. Comparisons are made to other researchers' published experiments that reveal complex non-linear phenomena. The non-linearity source is contact loss of the meshing teeth, which, in contrast to the prevailing understanding, occurs even for large torques despite the use of high-precision gears. A primary feature of the modelling is that dynamic mesh forces are calculated using a detailed contact analysis at each time step as the gears roll through the mesh; there is no need to externally specify the excitation in the form of time-varying mesh stiffness, static transmission error input, or the like. A semi-analytical model near the tooth surface is matched to a finite element solution away from the tooth surface, and the computational efficiency that results permits dynamic analysis. Two-single-degree-of-freedom models are also studied. While one gives encouragingly good results, the other, which appears to have better mesh stiffness modelling, gives poor comparisons with experiments. The results indicate the sensitivity of such models to the Fourier spectrum of the changing mesh stiffness.

  8. Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

    Energy Technology Data Exchange (ETDEWEB)

    Brabec, Jiri; Lin, Lin; Shao, Meiyue; Govind, Niranjan; Yang, Chao; Saad, Yousef; Ng, Esmond

    2015-10-06

    We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage of the special structure of the linear response matrix. Neither method requires the linear response matrix to be constructed explicitly. They only require a procedure that performs the multiplication of the linear response matrix with a vector. These methods can also be easily modified to efficiently estimate the density of states (DOS) of the linear response matrix without computing the eigenvalues of this matrix. We show by computational experiments that the methods proposed in this paper can be much more efficient than methods that are based on the exact diagonalization of the linear response matrix. We show that they can also be more efficient than real-time TDDFT simulations. We compare the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost.

  9. Linear response of homogeneous nuclear matter with energy density functionals

    Energy Technology Data Exchange (ETDEWEB)

    Pastore, A. [Institut d’Astronomie et d’Astrophysique, CP 226, Université Libre de Bruxelles, B-1050 Bruxelles (Belgium); Davesne, D., E-mail: davesne@ipnl.in2p3.fr [Institut de Physique Nucléaire de Lyon, CNRS-IN2P3, UMR 5822, Université Lyon 1, F-69622 Villeurbanne (France); Navarro, J. [IFIC (CSIC University of Valencia), Apdo. Postal 22085, E-46071 Valencia (Spain)

    2015-03-01

    Response functions of infinite nuclear matter with arbitrary isospin asymmetry are studied in the framework of the random phase approximation. The residual interaction is derived from a general nuclear Skyrme energy density functional. Besides the usual central, spin–orbit and tensor terms it could also include other components as new density-dependent terms or three-body terms. Algebraic expressions for the response functions are obtained from the Bethe–Salpeter equation for the particle–hole propagator. Applications to symmetric nuclear matter, pure neutron matter and asymmetric nuclear matter are presented and discussed. Spin–isospin strength functions are analyzed for varying conditions of density, momentum transfer, isospin asymmetry, and temperature for some representative Skyrme functionals. Particular attention is paid to the discussion of instabilities, either real or unphysical, which could manifest in finite nuclei.

  10. Item Response Theory Using Hierarchical Generalized Linear Models

    Directory of Open Access Journals (Sweden)

    Hamdollah Ravand

    2015-03-01

    Full Text Available Multilevel models (MLMs are flexible in that they can be employed to obtain item and person parameters, test for differential item functioning (DIF and capture both local item and person dependence. Papers on the MLM analysis of item response data have focused mostly on theoretical issues where applications have been add-ons to simulation studies with a methodological focus. Although the methodological direction was necessary as a first step to show how MLMs can be utilized and extended to model item response data, the emphasis needs to be shifted towards providing evidence on how applications of MLMs in educational testing can provide the benefits that have been promised. The present study uses foreign language reading comprehension data to illustrate application of hierarchical generalized models to estimate person and item parameters, differential item functioning (DIF, and local person dependence in a three-level model.

  11. Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations

    Science.gov (United States)

    Gan, Chee Kwan; Liu, Yu Yang Fredrik

    2016-10-01

    Using density-functional perturbation theory and the Grüneisen formalism, we directly calculate the linear thermal expansion coefficients (TECs) of a hexagonal bulk system MoS2 in the crystallographic a and c directions. The TEC calculation depends critically on the evaluation of a temperature-dependent quantity Ii(T ) , which is the integral of the product of heat capacity and Γi(ν ) , of frequency ν and strain type i , where Γi(ν ) is the phonon density of states weighted by the Grüneisen parameters. We show that to determine the linear TECs we may use minimally two uniaxial strains in the z direction and either the x or y direction. However, a uniaxial strain in either the x or y direction drastically reduces the symmetry of the crystal from a hexagonal one to a base-centered orthorhombic one. We propose to use an efficient and accurate symmetry-preserving biaxial strain in the x y plane to derive the same result for Γ (ν ) . We highlight that the Grüneisen parameter associated with a biaxial strain may not be the same as the average of Grüneisen parameters associated with two separate uniaxial strains in the x and y directions due to possible preservation of degeneracies of the phonon modes under a biaxial deformation. Large anisotropy of TECs is observed where the linear TEC in the c direction is about 1.8 times larger than that in the a or b direction at high temperatures. Our theoretical TEC results are compared with experiment. The symmetry-preserving approach adopted here may be applied to a broad class of two lattice-parameter systems such as hexagonal, trigonal, and tetragonal systems, which allows many complicated systems to be treated on a first-principles level.

  12. Modeling and non-linear responses of MEMS capacitive accelerometer

    Directory of Open Access Journals (Sweden)

    Sri Harsha C.

    2014-01-01

    Full Text Available A theoretical investigation of an electrically actuated beam has been illustrated when the electrostatic-ally actuated micro-cantilever beam is separated from the electrode by a moderately large gap for two distinct types of geometric configurations of MEMS accelerometer. Higher order nonlinear terms have been taken into account for studying the pull in voltage analysis. A nonlinear model of gas film squeezing damping, another source of nonlinearity in MEMS devices is included in obtaining the dynamic responses. Moreover, in the present work, the possible source of nonlinearities while formulating the mathematical model of a MEMS accelerometer and their influences on the dynamic responses have been investigated. The theoretical results obtained by using MATLAB has been verified with the results obtained in FE software and has been found in good agreement. Criterion towards stable micro size accelerometer for each configuration has been investigated. This investigation clearly provides an understanding of nonlinear static and dynamics characteristics of electrostatically micro cantilever based device in MEMS.

  13. Time-dependent density functional theory of open quantum systems in the linear-response regime.

    Science.gov (United States)

    Tempel, David G; Watson, Mark A; Olivares-Amaya, Roberto; Aspuru-Guzik, Alán

    2011-02-21

    Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation approach, electronic excitation spectra are broadened and shifted due to relaxation and dephasing of the electronic degrees of freedom by the surrounding environment. In this paper, we develop a formulation of TDDFT linear-response theory (LR-TDDFT) for many-body electronic systems evolving under a master equation, yielding broadened excitation spectra. This is done by mapping an interacting open quantum system onto a noninteracting open Kohn-Sham system yielding the correct nonequilibrium density evolution. A pseudoeigenvalue equation analogous to the Casida equations of the usual LR-TDDFT is derived for the Redfield master equation, yielding complex energies and Lamb shifts. As a simple demonstration, we calculate the spectrum of a C(2 +) atom including natural linewidths, by treating the electromagnetic field vacuum as a photon bath. The performance of an adiabatic exchange-correlation kernel is analyzed and a first-order frequency-dependent correction to the bare Kohn-Sham linewidth based on the Görling-Levy perturbation theory is calculated.

  14. Isoeffect calculations with the linear quadratic and its extensions: An examination of model-dependent estimates at doses relevant to hypofractionation.

    Science.gov (United States)

    McKenna, Frederick W; Ahmad, Salahuddin

    2011-04-01

    The linear quadratic is the standard model for calculating isoeffects in the range of conventional dose per fraction. However, the use of hypofractionation and stereotactic body radiation therapy can call for isoeffect calculations for large doses per fraction. The purpose of this work is to investigate the linear quadratic at large doses per fraction. The linear quadratic is compared to models that incorporate effects such as dose protraction, whose purpose is to extend the useful range of the linear quadratic to larger doses. The linear quadratic and extended linear quadratic models are fit to 4 data sets. The model-predicted isoeffects for these data sets are calculated. It is found that the linear quadratic and extended linear quadratic predict different isoeffect curves for certain data sets. However, for these data sets, by appropriate selection of a α/β ratio, the linear quadratic can well approximate the extended linear quadratic models. In particular, it is found that a α/β ratio of 0.5 well approximates the extended linear quadratic isoeffect curve for 2 prostate cell lines for conventional and moderate doses per fraction.

  15. Isoeffect calculations with the linear quadratic and its extensions: An examination of model-dependent estimates at doses relevant to hypofractionation

    Directory of Open Access Journals (Sweden)

    Frederick W McKenna

    2011-01-01

    Full Text Available The linear quadratic is the standard model for calculating isoeffects in the range of conventional dose per fraction. However, the use of hypofractionation and stereotactic body radiation therapy can call for isoeffect calculations for large doses per fraction. The purpose of this work is to investigate the linear quadratic at large doses per fraction. The linear quadratic is compared to models that incorporate effects such as dose protraction, whose purpose is to extend the useful range of the linear quadratic to larger doses. The linear quadratic and extended linear quadratic models are fit to 4 data sets. The model-predicted isoeffects for these data sets are calculated. It is found that the linear quadratic and extended linear quadratic predict different isoeffect curves for certain data sets. However, for these data sets, by appropriate selection of a α/β ratio, the linear quadratic can well approximate the extended linear quadratic models. In particular, it is found that a α/β ratio of 0.5 well approximates the extended linear quadratic isoeffect curve for 2 prostate cell lines for conventional and moderate doses per fraction.

  16. Linear Ordinary Differential Equations with Constant Coefficients. Revisiting the Impulsive Response Method Using Factorization

    Science.gov (United States)

    Camporesi, Roberto

    2011-01-01

    We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of…

  17. Non-Linear Wave Loads and Ship responses by a time-domain Strip Theory

    DEFF Research Database (Denmark)

    Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher

    1998-01-01

    A non-linear time-domain strip theory for vertical wave loads and ship responses is presented. The theory is generalized from a rigorous linear time-domain strip theory representaton. The hydrodynamic memory effect due to the free surface is approximated by a higher order differential equation...

  18. Linear Ordinary Differential Equations with Constant Coefficients. Revisiting the Impulsive Response Method Using Factorization

    Science.gov (United States)

    Camporesi, Roberto

    2011-01-01

    We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of…

  19. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method

    Energy Technology Data Exchange (ETDEWEB)

    Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch [Laboratorium fur Physikalische Chemie, ETH Zürich, Vladimir Prelog Weg 2, CH-8093 Zürich (Switzerland); Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark); Olsen, Jógvan Magnus Haugaard [Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark); Knecht, Stefan [Laboratorium fur Physikalische Chemie, ETH Zürich, Vladimir Prelog Weg 2, CH-8093 Zürich (Switzerland); Kongsted, Jacob, E-mail: kongsted@sdu.dk; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense (Denmark)

    2015-03-21

    We present here the coupling of a polarizable embedding (PE) model to the recently developed multiconfiguration short-range density functional theory method (MC-srDFT), which can treat multiconfigurational systems with a simultaneous account for dynamical and static correlation effects. PE-MC-srDFT is designed to combine efficient treatment of complicated electronic structures with inclusion of effects from the surrounding environment. The environmental effects encompass classical electrostatic interactions as well as polarization of both the quantum region and the environment. Using response theory, molecular properties such as excitation energies and oscillator strengths can be obtained. The PE-MC-srDFT method and the additional terms required for linear response have been implemented in a development version of DALTON. To benchmark the PE-MC-srDFT approach against the literature data, we have investigated the low-lying electronic excitations of acetone and uracil, both immersed in water solution. The PE-MC-srDFT results are consistent and accurate, both in terms of the calculated solvent shift and, unlike regular PE-MCSCF, also with respect to the individual absolute excitation energies. To demonstrate the capabilities of PE-MC-srDFT, we also investigated the retinylidene Schiff base chromophore embedded in the channelrhodopsin protein. While using a much more compact reference wave function in terms of active space, our PE-MC-srDFT approach yields excitation energies comparable in quality to CASSCF/CASPT2 benchmarks.

  20. Linear ordinary differential equations with constant coefficients. Revisiting the impulsive response method using factorization

    Science.gov (United States)

    Camporesi, Roberto

    2011-06-01

    We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as well as of the other more advanced approaches: Laplace transform, linear systems, the general theory of linear equations with variable coefficients and the variation of constants method. The approach presented here can be used in a first course on differential equations for science and engineering majors.

  1. Is the pain visual analogue scale linear and responsive to change? An exploration using Rasch analysis.

    Directory of Open Access Journals (Sweden)

    Paula Kersten

    Full Text Available OBJECTIVES: Pain visual analogue scales (VAS are commonly used in clinical trials and are often treated as an interval level scale without evidence that this is appropriate. This paper examines the internal construct validity and responsiveness of the pain VAS using Rasch analysis. METHODS: Patients (n = 221, mean age 67, 58% female with chronic stable joint pain (hip 40% or knee 60% of mechanical origin waiting for joint replacement were included. Pain was scored on seven daily VASs. Rasch analysis was used to examine fit to the Rasch model. Responsiveness (Standardized Response Means, SRM was examined on the raw ordinal data and the interval data generated from the Rasch analysis. RESULTS: Baseline pain VAS scores fitted the Rasch model, although 15 aberrant cases impacted on unidimensionality. There was some local dependency between items but this did not significantly affect the person estimates of pain. Daily pain (item difficulty was stable, suggesting that single measures can be used. Overall, the SRMs derived from ordinal data overestimated the true responsiveness by 59%. Changes over time at the lower and higher end of the scale were represented by large jumps in interval equivalent data points; in the middle of the scale the reverse was seen. CONCLUSIONS: The pain VAS is a valid tool for measuring pain at one point in time. However, the pain VAS does not behave linearly and SRMs vary along the trait of pain. Consequently, Minimum Clinically Important Differences using raw data, or change scores in general, are invalid as these will either under- or overestimate true change; raw pain VAS data should not be used as a primary outcome measure or to inform parametric-based Randomised Controlled Trial power calculations in research studies; and Rasch analysis should be used to convert ordinal data to interval data prior to data interpretation.

  2. Numerical Simulation of Seabed Response and Liquefaction due to Non-linear Waves

    Institute of Scientific and Technical Information of China (English)

    ZHANG Jin-feng; ZHANG Qing-he; HAN Tao; QIN Chong-ren

    2005-01-01

    Based on Biot's consolidation theory, a two-dimensional model for computation of the seabed response to waves is presented with the finite element method. Numerical results for different wave conditions are obtained, and the effects of wave non-linearity on the wave-induced seabed response are examined. Moreover, the wave-induced momentary liquefaction in uniform and inhomogeneous seabeds is investigated. It is shown that the wave non-linearity affects the distribution of the wave-induced pore pressure and effective stresses, while the influence of wave non-linearity on the seabed liquefaction potential is not so significant.

  3. Sample size calculation based on generalized linear models for differential expression analysis in RNA-seq data.

    Science.gov (United States)

    Li, Chung-I; Shyr, Yu

    2016-12-01

    As RNA-seq rapidly develops and costs continually decrease, the quantity and frequency of samples being sequenced will grow exponentially. With proteomic investigations becoming more multivariate and quantitative, determining a study's optimal sample size is now a vital step in experimental design. Current methods for calculating a study's required sample size are mostly based on the hypothesis testing framework, which assumes each gene count can be modeled through Poisson or negative binomial distributions; however, these methods are limited when it comes to accommodating covariates. To address this limitation, we propose an estimating procedure based on the generalized linear model. This easy-to-use method constructs a representative exemplary dataset and estimates the conditional power, all without requiring complicated mathematical approximations or formulas. Even more attractive, the downstream analysis can be performed with current R/Bioconductor packages. To demonstrate the practicability and efficiency of this method, we apply it to three real-world studies, and introduce our on-line calculator developed to determine the optimal sample size for a RNA-seq study.

  4. Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Alipour, Mojtaba, E-mail: malipour@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of); Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir [Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454 (Iran, Islamic Republic of)

    2011-08-25

    Graphical abstract: The electronic properties such as the static dipole polarizability, anisotropy of the polarizability, and dipole moment of yttrium bromide, YBr (X{sup 1}{Sigma}) have been theoretically studied. Highlights: {yields} Conventional ab initio and density functional theory methods were employed to study linear optical properties of YBr molecule. {yields} Properties derivatives and their level of theory dependence were studied. {yields} Electron correlation effects and rovibrational corrections have also been discussed. - Abstract: We have employed conventional ab initio and density functional theory methods to study the electronic properties such as the mean static dipole polarizability, {alpha}-bar, anisotropy of the polarizability, {Delta}{alpha}, and dipole moment, {mu}, of yttrium bromide. The bond length dependence of properties is determined at different levels of theory and appropriate expansions around experimental internuclear distance have been presented. Moreover, the first and second geometrical derivatives for each property are quantified and their level of theory dependence has been analyzed. To study the effect of molecular rotation and vibration on the electronic properties, the rovibrational corrections have also been carried out. It is found that these corrections are less pronounced for considered properties of YBr. In all calculations, the electron correlation effects have been considered and discussed. The obtained results show that the electron correlation is more significant in the calculation of the mean and the anisotropy of dipole polarizability.

  5. Study on the response of thermoluminescent dosemeters to synchrotron radiation: experimental method and Monte Carlo calculations.

    Science.gov (United States)

    Bakshi, A K; Chatterjee, S; Palani Selvam, T; Dhabekar, B S

    2010-07-01

    In the present study, the energy dependence of response of some popular thermoluminescent dosemeters (TLDs) have been investigated such as LiF:Mg,Ti, LiF:Mg,Cu,P and CaSO(4):Dy to synchrotron radiation in the energy range of 10-34 keV. The study utilised experimental, Monte Carlo and analytical methods. The Monte Carlo calculations were based on the EGSnrc and FLUKA codes. The calculated energy response of all the TLDs using the EGSnrc and FLUKA codes shows excellent agreement with each other. The analytically calculated response shows good agreement with the Monte Carlo calculated response in the low-energy region. In the case of CaSO(4):Dy, the Monte Carlo-calculated energy response is smaller by a factor of 3 at all energies in comparison with the experimental response when polytetrafluoroethylene (PTFE) (75 % by wt) is included in the Monte Carlo calculations. When PTFE is ignored in the Monte Carlo calculations, the difference between the calculated and experimental response decreases (both responses are comparable >25 keV). For the LiF-based TLDs, the Monte Carlo-based response shows reasonable agreement with the experimental response.

  6. Dynamic calculation model and seismic response for frame supporting structure with prestressed anchors

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    A dynamic calculation model of frame supporting structures with prestressed anchors for the slope stability is proposed. The frame and soil are closely contacted in the role of prestressed anchors and they cannot be separated along the whole slope. The lateral displacement of frame and soil is nearly in phase. The movement characteristic satisfies the theory of elastic foundation beam. The frame is treated with elastic foundation beam in this model. The influence of prestressed anchors is simplified as linear spring and damped system related with velocity. Under the condition of horizontal earthquake excitation, the equation of vibration response is established by using the model of dynamic Winkler beam and the analytical solutions are obtained for simple harmonic vibration. This method is applied to a case record for illustration of its capability, in order to verify the method, 3D nonlinear FEM (ADINA) is used to analyze the seismic performance of this case, the comparative results show that the design and the analysis are safe and credible by using the proposed method. The calculation model provides a new way for earthquake analysis and seismic design of slope stability supported by frame structure with prestressed anchors.

  7. Recent results on stability and response bounds of linear systems - a review

    DEFF Research Database (Denmark)

    Pommer, Christian; Kliem, Wolfhard

    2006-01-01

    of stability and response bounds of linear systems. In addition to reporting some interesting recent stability investigations, the basic concepts of stability are reviewed, and a short introduction to Lyapunov’s direct method is also presented. Particularly important for applications are response bounds...

  8. Molecular and vibrational structure of diphenylether and its 4,4' -dibromo derivative. Infrared linear dichroism spectroscopy and density functional theory calculations

    DEFF Research Database (Denmark)

    Eriksen, Troels K; Karlsen, Eva; Spanget-Larsen, Jens

    2015-01-01

    The title compounds were investigated by means of Linear Dichroism (LD) IR spectroscopy on samples partially aligned in uniaxially stretched low-density polyethylene and by density functional theory calculations. Satisfactory overall agreement between observed and calculated vibrational wavenumbe...... and IR intensities are obtained, allowing a fairly detailed assignment of the observed transitions in terms of individual nuclear motions....

  9. Adding salt to a surfactant solution: Linear rheological response of the resulting morphologies

    Energy Technology Data Exchange (ETDEWEB)

    Gaudino, Danila; Pasquino, Rossana, E-mail: r.pasquino@unina.it; Grizzuti, Nino [DICMaPI, Università degli Studi di Napoli Federico II, P.le Tecchio 80, 80125 Napoli (Italy)

    2015-11-15

    The micellar system composed of Cetylpyridinium Chloride-Sodium Salicylate (CPyCl-NaSal) in brine aqueous solutions has been studied by systematically changing the salt concentration, in order to investigate the rheology of the arising morphologies. In particular, the zero-shear viscosity and the linear viscoelastic response have been measured as a function of the NaSal concentration (with [CPyCl] = 100 mM). The Newtonian viscosity shows a nonmonotonic dependence upon concentration, passing through a maximum at NaSal/CPyCl ≈ 0.6, and eventually dropping at higher salt concentrations. The progressive addition of salt determines first a transition from a Newtonian to a purely Maxwell-like behavior as the length of the micelles significantly increases. Beyond the peak viscosity, the viscoelastic data show two distinct features. On the one hand, the main relaxation time of the system strongly decreases, while the plateau modulus remains essentially constant. Calculations based on the rheological data show that, as the binding salt concentration increases, there is a decrease in micelles breaking rate and a decrease in their average length. On the other hand, in the same concentration region, a low-frequency elastic plateau is measured. Such a plateau is considered as the signature of a tenuous, but persistent branched network, whose existence is confirmed by cryo-transmission electron microscopy images.

  10. Long-term linear growth of children with severe steroid-responsive nephrotic syndrome.

    Science.gov (United States)

    Emma, Francesco; Sesto, Antonella; Rizzoni, Gianfranco

    2003-08-01

    The present study was designed to evaluate the risk of permanent linear growth impairment in a selected group of 42 children with steroid-dependent nephrotic syndrome (SDNS) and 14 children with frequently relapsing nephrotic syndrome (FRNS). Longitudinal height measurements were available in all patients from the onset of the disease for a mean follow-up of 11.7+/-3.5 years. During the prepubertal period, patients lost 0.49+/-0.6 height SD score (HtSDS) ( P<0.001). Twenty-three patients have reached their final height with an average loss of 0.92+/-0.8 HtSDS from the onset of their disease ( P<0.001) and 0.68+/-0.7 from their target HtSDS ( P<0.001). The pubertal growth spurt was mildly delayed in male but not female patients. Steroid therapy, calculated as the mean duration of prednisone (PDN) treatment or as the average cumulative PDN dose, was the only predictor of poor growth evolution. Partial catch-up growth occurred after PDN withdrawal. Children with early onset NS and adolescent patients, who were still receiving PDN after the age of 9 years in girls and 11 years in boys, were at higher risk for HtSDS loss. In conclusion, children with severe steroid-responsive NS are at risk of permanent growth retardation secondary to prolonged courses of steroid treatment.

  11. Optical response of silver clusters and their hollow shells from linear-response TDDFT

    Science.gov (United States)

    Koval, Peter; Marchesin, Federico; Foerster, Dietrich; Sánchez-Portal, Daniel

    2016-06-01

    We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the sharp plasmonic resonance at 3-4 eV (originated mainly from sp-electrons), and the less studied broader feature appearing in the 6-7 eV range (interband transitions). An analysis of the effect of structural relaxations, as well as the choice of exchange correlation functional (local density versus generalised gradient approximations) both in the ground state and optical response calculations is also presented. We have further analysed the role of the different atom layers (surface versus inner layers) and the different orbital symmetries on the absorption cross-section for energies up to 8 eV. We have also studied the dependence on the number of atom layers in hollow structures. Shells formed by a single layer of atoms show a pronounced red shift of the main plasmon resonances that, however, rapidly converge to those of the compact structures as the number of layers is increased. The methods used to obtain these results are also carefully discussed. Our methodology is based on the use of localised basis (atomic orbitals, and atom-centered and dominant-product functions), which bring several computational advantages related to their relatively small size and the sparsity of the resulting matrices. Furthermore, the use of basis sets of atomic orbitals also allows the possibility of extending some of the standard population analysis tools (e.g. Mulliken population analysis) to the realm of optical excitations. Some examples of these analyses are described in the present work.

  12. A review of linear response theory for general differentiable dynamical systems

    Science.gov (United States)

    Ruelle, David

    2009-04-01

    The classical theory of linear response applies to statistical mechanics close to equilibrium. Away from equilibrium, one may describe the microscopic time evolution by a general differentiable dynamical system, identify nonequilibrium steady states (NESS) and study how these vary under perturbations of the dynamics. Remarkably, it turns out that for uniformly hyperbolic dynamical systems (those satisfying the 'chaotic hypothesis'), the linear response away from equilibrium is very similar to the linear response close to equilibrium: the Kramers-Kronig dispersion relations hold, and the fluctuation-dispersion theorem survives in a modified form (which takes into account the oscillations around the 'attractor' corresponding to the NESS). If the chaotic hypothesis does not hold, two new phenomena may arise. The first is a violation of linear response in the sense that the NESS does not depend differentiably on parameters (but this nondifferentiability may be hard to see experimentally). The second phenomenon is a violation of the dispersion relations: the susceptibility has singularities in the upper half complex plane. These 'acausal' singularities are actually due to 'energy nonconservation': for a small periodic perturbation of the system, the amplitude of the linear response is arbitrarily large. This means that the NESS of the dynamical system under study is not 'inert' but can give energy to the outside world. An 'active' NESS of this sort is very different from an equilibrium state, and it would be interesting to see what happens for active states to the Gallavotti-Cohen fluctuation theorem.

  13. Understanding and Ameliorating Non-Linear Phase and Amplitude Responses in AMCW Lidar

    Directory of Open Access Journals (Sweden)

    John P. Godbaz

    2011-12-01

    Full Text Available Amplitude modulated continuous wave (AMCW lidar systems commonly suffer from non-linear phase and amplitude responses due to a number of known factors such as aliasing and multipath inteference. In order to produce useful range and intensity information it is necessary to remove these perturbations from the measurements. We review the known causes of non-linearity, namely aliasing, temporal variation in correlation waveform shape and mixed pixels/multipath inteference. We also introduce other sources of non-linearity, including crosstalk, modulation waveform envelope decay and non-circularly symmetric noise statistics, that have been ignored in the literature. An experimental study is conducted to evaluate techniques for mitigation of non-linearity, and it is found that harmonic cancellation provides a significant improvement in phase and amplitude linearity.

  14. CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

    Energy Technology Data Exchange (ETDEWEB)

    Perfetti, Christopher M [ORNL; Rearden, Bradley T [ORNL

    2014-01-01

    This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

  15. Non-linear optical properties of molecules in heterogeneous environments: a quadratic density functional/molecular mechanics response theory.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Ågren, Hans

    2014-05-21

    We generalize a density functional theory/molecular mechanics approach for heterogeneous environments with an implementation of quadratic response theory. The updated methodology allows us to address a variety of non-linear optical, magnetic and mixed properties of molecular species in complex environments, such as combined metallic, solvent and confined organic environments. Illustrating calculations of para-nitroaniline on gold surfaces and in solution reveals a number of aspects that come into play when analyzing second harmonic generation of such systems--such as surface charge flow, coupled surface-solvent dynamics and induced geometric and electronic structure effects of the adsorbate. Some ramifications of the methodology for applied studies are discussed.

  16. Quasilaminar regime in the linear response of a turbulent flow to wall waviness

    Science.gov (United States)

    Luchini, Paolo; Charru, François

    2017-01-01

    The linear response of the wall-shear stress of a turbulent flow to wall waviness is analyzed in the context of a comparison between existing experiments, direct numerical simulations, and analytical approximations. The spectral region where the response is largest is found to be amenable to a simplified quasilaminar analysis. The end result is a parameterless description of this phenomenon that completely captures its physics in a single analytical formula, a Padé approximation of the response function.

  17. Computer Algorithms for the Design and Implementation of Linear Phase Finite Impulse Response Digital Filters

    Science.gov (United States)

    1981-07-01

    1p^^i-J\\\\^3^\\\\^. TECHNICAL LIBRARY AD^y^.q ijg. TECHNICAL REPORT ARBRL-TR-02346 COMPUTER ALGORITHMS FOR THE DESIGN AND IMPLEMENTATION OF LINEAR...INSTRUCTIONS BEFORE COMPLETI?>G FORM 1. REPORT NUMBER TECHNICAL REPORT ARBRL-TR-n2.^46 i. GOVT ACCESSION NO. *. TITLE fand Sijfam;»; COMPUTER ... ALGORITHMS FOR THE DESIGN AND IMPLEMENTATION OF LINEAR PHASE FINPTE IMPULSE RESPONSE DIGITAL FILTERS 7. AUTHORf*; James N. Walbert 9

  18. Calculation of the distributed loads on the blades of individual multiblade propellers in axial flow using linear and nonlinear lifting surface theories

    Science.gov (United States)

    Pesetskaya, N. N.; Timofeev, I. YA.; Shipilov, S. D.

    1988-01-01

    In recent years much attention has been given to the development of methods and programs for the calculation of the aerodynamic characteristics of multiblade, saber-shaped air propellers. Most existing methods are based on the theory of lifting lines. Elsewhere, the theory of a lifting surface is used to calculate screw and lifting propellers. In this work, methods of discrete eddies are described for the calculation of the aerodynamic characteristics of propellers using the linear and nonlinear theories of lifting surfaces.

  19. Calculation of the distributed loads on the blades of individual multiblade propellers in axial flow using linear and nonlinear lifting surface theories

    Science.gov (United States)

    Pesetskaya, N. N.; Timofeev, I. YA.; Shipilov, S. D.

    1988-01-01

    In recent years much attention has been given to the development of methods and programs for the calculation of the aerodynamic characteristics of multiblade, saber-shaped air propellers. Most existing methods are based on the theory of lifting lines. Elsewhere, the theory of a lifting surface is used to calculate screw and lifting propellers. In this work, methods of discrete eddies are described for the calculation of the aerodynamic characteristics of propellers using the linear and nonlinear theories of lifting surfaces.

  20. Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties

    Science.gov (United States)

    Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon

    2014-01-01

    Purpose The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency during anterior-posterior stretching. Method Three materially linear and three materially nonlinear models were created and stretched up to 10 mm in 1 mm increments. Phonation onset pressure (Pon) and fundamental frequency (F0) at Pon were recorded for each length. Measurements were repeated as the models were relaxed in 1 mm increments back to their resting lengths, and tensile tests were conducted to determine the stress-strain responses of linear versus nonlinear models. Results Nonlinear models demonstrated a more substantial frequency response than did linear models and a more predictable pattern of F0 increase with respect to increasing length (although range was inconsistent across models). Pon generally increased with increasing vocal fold length for nonlinear models, whereas for linear models, Pon decreased with increasing length. Conclusions Nonlinear synthetic models appear to more accurately represent the human vocal folds than linear models, especially with respect to F0 response. PMID:22271874

  1. Linear trend and climate response of five-needle pines in the western United States related to treeline proximity

    Energy Technology Data Exchange (ETDEWEB)

    Kipfmueller, K.F. [Minnesota Univ., Minneapolis, MN (United States). Dept. of Geography; Salzer, M.W. [Arizona Univ., Tucson, AZ (United States). Laboratory of Tree-Ring Research

    2010-01-15

    This study investigated sixty-six 5-needle pine growth chronologies from 1896 to their end years in order to identify potential patterns related to linear trends in ring width. Individual chronology responses to climate were also evaluated by comparing the chronologies with seasonal temperature and precipitation data from 1896 to the present date. Chronologies exhibiting similar patterns of climate response were grouped in order to examine the role of treeline proximity on climate-growth relationships. Ring width measurements for pine sites located in the western United States were obtained from the International Tree Ring Data Bank. Growth indices were compared among all sites in order to assess the relative strength of common signals with increasing distance. Pearson correlations were used to calculate linear trends for each chronology. A cluster analysis of climate response patterns indicated that most chronologies positively associated with temperatures were located near upper treeline and contained significant positive linear trends. The study suggested that 5-needle pine treeline chronologies may be used as predictors in temperature reconstructions. However, care must be taken to determine that collection sites have not been impacted by disturbances such as fire or insect outbreaks. 35 refs., 2 tabs., 5 figs.

  2. Calculation of response of Chinese hamster cells to ions based on track structure theory

    Institute of Scientific and Technical Information of China (English)

    LiuXiao-Wei; ZhangChun-Xiang

    1997-01-01

    Considering biological cells as single target two-hit detectors,an analytic formula to calculate the response of cells to ions is developed based on track structure theory.In the calculation,the splitting deposition energy between ion kill mode and γ kill mode is not used.The results of calculation are in agreement with the experimental data for response of Chinese hamster cells,whose response to γ rays can be described by the response function of single target two hit detector to ions.

  3. Linear response theory for symmetry improved two particle irreducible effective actions

    Science.gov (United States)

    Brown, Michael J.; Whittingham, Ian B.; Kosov, Daniel S.

    2016-05-01

    We investigate the linear response of an O (N ) scalar quantum field theory subject to external perturbations using the symmetry-improved two-particle irreducible effective action (SI-2PIEA) formalism [A. Pilaftsis and D. Teresi, Nucl. Phys. B874, 594 (2013)]. Despite satisfactory equilibrium behavior, we find a number of unphysical effects at the linear response level. Goldstone boson field fluctuations are overdetermined, with the only consistent solution being to set the fluctuations and their driving sources to zero, except for momentum modes where the Higgs and Goldstone self-energies obey a particular relationship. Also Higgs field fluctuations propagate masslessly, despite the Higgs propagator having the correct mass. These pathologies are independent of any truncation of the effective action and still exist even if we relax the overdetermining Ward identities, so long as the constraint is formulated O (N ) covariantly. We discuss possible reasons for the apparent incompatibility of the constraints and linear response approximation and possible ways forward.

  4. Determining the continuous family of quantum Fisher information from linear-response theory

    Science.gov (United States)

    Shitara, Tomohiro; Ueda, Masahito

    2016-12-01

    The quantum Fisher information represents a continuous family of metrics on the space of quantum states and places the fundamental limit on the accuracy of quantum state estimation. We show that the entire family of quantum Fisher information can be determined from linear-response theory through generalized covariances. We derive the generalized fluctuation-dissipation theorem that relates linear-response functions to generalized covariances and hence allows us to determine the quantum Fisher information from linear-response functions, which are experimentally measurable quantities. As an application, we examine the skew information, which is a quantum Fisher information, of a harmonic oscillator in thermal equilibrium, and show that the equality of the skew-information-based uncertainty relation holds.

  5. Nonlinear system stochastic response determination via fractional equivalent linearization and Karhunen-Loève expansion

    Science.gov (United States)

    Dai, Hongzhe; Zheng, Zhibao; Wang, Wei

    2017-08-01

    In this paper, a novel fractional equivalent linearization (EL) approach is developed by incorporating a fractional derivative term into the classical linearization equation. Due to the introduction of the fractional derivative term, the accuracy of the new linearization is improved, illustrated by a Duffing oscillator that is subjected to a harmonic excitation. Furthermore, a new method for solving stochastic response of nonlinear SDOF system is developed by combining Karhunen-Loève (K-L) expansion and fractional EL. The method firstly decomposes the stochastic excitation in terms of a set of random variables and deterministic sub-excitations using K-L expansion, and then construct sub-fractional equivalent linear system according to each sub-excitation by fractional EL, the response of the original nonlinear system is finally approximated as the weighed summation of the deterministic response of each sub-system multiplied by the corresponding random variable. The random nature of the final response comes from the set of random variables that is obtained in K-L expansion. In this way, the stochastic response computation is converted to a set of deterministic response analysis problems. The effectiveness of the developed method is demonstrated by a Duffing oscillator that is subjected to stochastic excitation modeled by Winner process. The results are compared with the numerical method and Monte Carlo simulation (MCS).

  6. The linearity response of the Planck-LFI flight model receivers

    Energy Technology Data Exchange (ETDEWEB)

    Mennella, A; Bersanelli, M [Universita degli Studi di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); Villa, F; Terenzi, L; Cuttaia, F; Butler, R C [INAF-IASF Bologna, Via P.Gobetti 101, 40129 Bologna (Italy); Battaglia, P; Franceschet, C; Lapolla, P M [Thales Alenia Space - Italia, S.S. Padana Superiore 290, 20090 Vimodrone, Milano (Italy); D' Arcangelo, O [CNR, Istituto di Fisica del Plasma, Via Roberto Cozzi 53, 20125 Milano (Italy); Artal, E [Departamento de Ingenieria de Comunicaciones, Universidad de Cantabria, Avenida de los Castros s/n. 39005 Santander (Spain); Davis, R; Kettle, D [Jodrell Bank Centre for Astrophysics, University of Manchester, M13 9PL (United Kingdom); Frailis, M; Galeotta, S [INAF - Osservatorio Astronomico di Trieste, Via Tiepolo 11, 34012 Trieste (Italy); Gregorio, A [Universita degli Studi di Trieste, Dipartimenti di fisica Via Valerio 2, 34127 Trieste (Italy); Hughes, N; Jukkala, P; Kilpiae, V-H [DA-Design Oj, Keskuskatu 29, FI-31600 Jokioinen (Finland); Laaninen, M, E-mail: aniello.mennella@fisica.unimi.i [Ylinen Electronics Oy, Teollisuustie 9A, FIN-02700 Kauniainen (Finland)

    2009-12-15

    In this paper we discuss the linearity response of the Planck-LFI receivers, with particular reference to signal compression measured on the 30 and 44 GHz channels. In the article we discuss the various sources of compression and present a model that accurately describes data measured during tests performed with individual radiomeric chains. After discussing test results we present the best parameter set representing the receiver response and discuss the impact of non linearity on in-flight calibration, which is shown to be negligible.

  7. Hydrodynamic theory for quantum plasmonics: Linear-response dynamics of the inhomogeneous electron gas

    DEFF Research Database (Denmark)

    Yan, Wei

    2015-01-01

    We investigate the hydrodynamic theory of metals, offering systematic studies of the linear-response dynamics for an inhomogeneous electron gas. We include the quantum functional terms of the Thomas-Fermi kinetic energy, the von Weizsa¨cker kinetic energy, and the exchange-correlation Coulomb...... response of complex metallic nanostructures, including quantum effects, by adjusting theory parameters appropriately....... energies under the local density approximation. The advantages, limitations, and possible improvements of the hydrodynamic theory are transparently demonstrated. The roles of various parameters in the theory are identified. We anticipate that the hydrodynamic theory can be applied to investigate the linear...

  8. Characteristics of identifying linear dynamic models from impulse response data using Prony analysis

    Energy Technology Data Exchange (ETDEWEB)

    Trudnowski, D.J.

    1992-12-01

    The purpose of the study was to investigate the characteristics of fitting linear dynamic models to the impulse response of oscillatory dynamic systems using Prony analysis. Many dynamic systems exhibit oscillatory responses with multiple modes of oscillations. Although the underlying dynamics of such systems are often nonlinear, it is frequently possible and very useful to represent the system operating about some set point with a linear model. Derivation of such linear models can be done using two basic approaches: model the system using theoretical derivations and some linearization method such as a Taylor series expansion; or use a curve-fitting technique to optimally fit a linear model to specified system response data. Prony analysis belongs to the second class of system modeling because it is a method of fitting a linear model to the impulse response of a dynamic system. Its parallel formulation inherently makes it well suited for fitting models to oscillatory system data. Such oscillatory dynamic effects occur in large synchronous-generator-based power systems in the form of electromechanical oscillations. To study and characterize these oscillatory dynamics, BPA has developed computer codes to analyze system data using Prony analysis. The objective of this study was to develop a highly detailed understanding of the properties of using Prony analysis to fit models to systems with characteristics often encountered in power systems. This understanding was then extended to develop general ``rules-of-thumb`` for using Prony analysis. The general characteristics were investigated by performing fits to data from known linear models under controlled conditions. The conditions studied include various mathematical solution techniques; different parent system configurations; and a large variety of underlying noise characteristics.

  9. Characteristics of identifying linear dynamic models from impulse response data using Prony analysis

    Energy Technology Data Exchange (ETDEWEB)

    Trudnowski, D.J.

    1992-12-01

    The purpose of the study was to investigate the characteristics of fitting linear dynamic models to the impulse response of oscillatory dynamic systems using Prony analysis. Many dynamic systems exhibit oscillatory responses with multiple modes of oscillations. Although the underlying dynamics of such systems are often nonlinear, it is frequently possible and very useful to represent the system operating about some set point with a linear model. Derivation of such linear models can be done using two basic approaches: model the system using theoretical derivations and some linearization method such as a Taylor series expansion; or use a curve-fitting technique to optimally fit a linear model to specified system response data. Prony analysis belongs to the second class of system modeling because it is a method of fitting a linear model to the impulse response of a dynamic system. Its parallel formulation inherently makes it well suited for fitting models to oscillatory system data. Such oscillatory dynamic effects occur in large synchronous-generator-based power systems in the form of electromechanical oscillations. To study and characterize these oscillatory dynamics, BPA has developed computer codes to analyze system data using Prony analysis. The objective of this study was to develop a highly detailed understanding of the properties of using Prony analysis to fit models to systems with characteristics often encountered in power systems. This understanding was then extended to develop general rules-of-thumb'' for using Prony analysis. The general characteristics were investigated by performing fits to data from known linear models under controlled conditions. The conditions studied include various mathematical solution techniques; different parent system configurations; and a large variety of underlying noise characteristics.

  10. Correlating toxicological effects of ionic liquids on Daphnia magna with in silico calculated linear free energy relationship descriptors.

    Science.gov (United States)

    Cho, Chul-Woong; Yun, Yeoung-Sang

    2016-06-01

    In silico prediction model for toxicological effects of ionic liquids (ILs) is useful to understand ILs' toxicological interactions and to design environmentally benign IL structures. Actually, it is essential since the types of ILs are extremely numerous. Accordingly, prediction models were developed in this study. For the modelling, well-defined linear free energy relationship (LFER) descriptors - i.e. excess molar refraction (E), dipolarity/polarizability (S), H-bonding acidity (A), H-bonding basicity (B), McGowan volume (V), cation interaction (J(+)) and anion interaction (J(-)) - were in silico calculated using density functional theory and conductor-like screening model. These descriptors were then correlated with the toxicological values of ILs to Daphnia magna. First, a model established by Hoover et al. (2007) using measured LFER descriptors of 97 neutral compounds was applied to the prediction of ILs' toxicity. As expected, the model by Hoover et al. (2007) needs to be amended for ILs. To that end, the difference in toxicological interactions between neutral compounds and ILs was addressed by additional single J(+) or five LFER descriptors of cation i.e. Ec, Sc, Bc, Vc, and J(+). Secondly, a prediction model for only ILs was developed by using the three LFER descriptors Ec, Bc, and J(+). The model had a reasonable predictability and robustness of R(2) = 0.880 for the training set, 0.848 for the test set, and 0.867 for the overall set. The established models can be used to design environmentally benign IL structures and to reduce labour, danger, time, and materials compared to the experiment-based study.

  11. Calculating Skempton constant of aquifer from volume strain and water level response to seismic waves at Changping seismic station

    Institute of Scientific and Technical Information of China (English)

    YAN Rui; CHEN Yong; GAO Fu-wang; HUANG Fu-qiong

    2008-01-01

    Based on linear poroelastic theory of ideal poroelastic media, we apply the mathematic expression between pore pressure and volume strain for well-aquifer system to analyzing the observed data of water level and volume strain changes aroused by Sumatra Ms8.7 (determined by China Seismic Networks Center) seismic waves at Changping, Beijing, station on December 26, 2004 from both time and frequency domain. The response coefficients of water level fluctuation to volume strain are also calculated when seismic waves were passing through confined aquifer. A method for estimating Skempton constant B is put forward, which provide an approach for understanding of the characteristics of aquifer.

  12. Flutter and Forced Response Analyses of Cascades using a Two-Dimensional Linearized Euler Solver

    Science.gov (United States)

    Reddy, T. S. R.; Srivastava, R.; Mehmed, O.

    1999-01-01

    Flutter and forced response analyses for a cascade of blades in subsonic and transonic flow is presented. The structural model for each blade is a typical section with bending and torsion degrees of freedom. The unsteady aerodynamic forces due to bending and torsion motions. and due to a vortical gust disturbance are obtained by solving unsteady linearized Euler equations. The unsteady linearized equations are obtained by linearizing the unsteady nonlinear equations about the steady flow. The predicted unsteady aerodynamic forces include the effect of steady aerodynamic loading due to airfoil shape, thickness and angle of attack. The aeroelastic equations are solved in the frequency domain by coupling the un- steady aerodynamic forces to the aeroelastic solver MISER. The present unsteady aerodynamic solver showed good correlation with published results for both flutter and forced response predictions. Further improvements are required to use the unsteady aerodynamic solver in a design cycle.

  13. Linear Response Theory for Symmetry Improved Two Particle Irreducible Effective Actions

    CERN Document Server

    Brown, Michael J; Kosov, Daniel S

    2016-01-01

    We investigate the linear response of an O(N) scalar quantum field theory subject to external perturbations using the symmetry improved two particle irreducible effective action formalism [A. Pilaftsis and D. Teresi, Nucl. Phys. B874, 594 (2013)]. Despite satisfactory equilibrium behavior, we find a number of unphysical effects at the linear response level. Goldstone boson field fluctuations are over-determined, with the only consistent solution being to set the fluctuations and their driving sources to zero, except for momentum modes where the Higgs and Goldstone self-energies obey a particular relationship. Also Higgs field fluctuations propagate masslessly, despite the Higgs propagator having the correct mass. These pathologies are independent of any truncation of the effective action and still exist even if we relax the over-determining Ward identities, so long as the constraint is formulated O(N)-covariantly. We discuss possible reasons for the apparent incompatibility of the constraints and linear respo...

  14. Depth dependence of absorbed dose, dose equivalent and linear energy transfer spectra of galactic and trapped particles in polyethylene and comparison with calculations of models

    Science.gov (United States)

    Badhwar, G. D.; Cucinotta, F. A.; Wilson, J. W. (Principal Investigator)

    1998-01-01

    A matched set of five tissue-equivalent proportional counters (TEPCs), embedded at the centers of 0 (bare), 3, 5, 8 and 12-inch-diameter polyethylene spheres, were flown on the Shuttle flight STS-81 (inclination 51.65 degrees, altitude approximately 400 km). The data obtained were separated into contributions from trapped protons and galactic cosmic radiation (GCR). From the measured linear energy transfer (LET) spectra, the absorbed dose and dose-equivalent rates were calculated. The results were compared to calculations made with the radiation transport model HZETRN/NUCFRG2, using the GCR free-space spectra, orbit-averaged geomagnetic transmission function and Shuttle shielding distributions. The comparison shows that the model fits the dose rates to a root mean square (rms) error of 5%, and dose-equivalent rates to an rms error of 10%. Fairly good agreement between the LET spectra was found; however, differences are seen at both low and high LET. These differences can be understood as due to the combined effects of chord-length variation and detector response function. These results rule out a number of radiation transport/nuclear fragmentation models. Similar comparisons of trapped-proton dose rates were made between calculations made with the proton transport model BRYNTRN using the AP-8 MIN trapped-proton model and Shuttle shielding distributions. The predictions of absorbed dose and dose-equivalent rates are fairly good. However, the prediction of the LET spectra below approximately 30 keV/microm shows the need to improve the AP-8 model. These results have strong implications for shielding requirements for an interplanetary manned mission.

  15. A study of non-linearity in rainfall-runoff response using 120 UK catchments

    Science.gov (United States)

    Mathias, Simon A.; McIntyre, Neil; Oughton, Rachel H.

    2016-09-01

    This study presents a catchment characteristic sensitivity analysis concerning the non-linearity of rainfall-runoff response in 120 UK catchments. Two approaches were adopted. The first approach involved, for each catchment, regression of a power-law to flow rate gradient data for recession events only. This approach was referred to as the recession analysis (RA). The second approach involved calibrating a rainfall-runoff model to the full data set (both recession and non-recession events). The rainfall-runoff model was developed by combining a power-law streamflow routing function with a one parameter probability distributed model (PDM) for soil moisture accounting. This approach was referred to as the rainfall-runoff model (RM). Step-wise linear regression was used to derive regionalization equations for the three parameters. An advantage of the RM approach is that it utilizes much more of the observed data. Results from the RM approach suggest that catchments with high base-flow and low annual precipitation tend to exhibit greater non-linearity in rainfall-runoff response. In contrast, the results from the RA approach suggest that non-linearity is linked to low evaporative demand. The difference in results is attributed to the aggregation of storm-flow and base-flow into a single system giving rise to a seemingly more non-linear response when applying the RM approach to catchments that exhibit a strongly dual storm-flow base-flow response. The study also highlights the value and limitations in a regionlization context of aggregating storm-flow and base-flow pathways into a single non-linear routing function.

  16. Stochastic Response of an Inclined Shallow Cable with Linear Viscous Dampers under Stochastic Excitation

    DEFF Research Database (Denmark)

    Zhou, Qiang; Nielsen, Søren R.K.; Qu, Weilian

    2010-01-01

    Considering the coupling between the in-plane and out-of-plane vibration, the stochastic response of an inclined shallow cable with linear viscous dampers subjected to Gaussian white noise excitation is investigated in this paper. Selecting the static deflection shape due to a concentrated force ...

  17. Linear response in aging glassy systems, intermittency and the Poisson statistics of record fluctuations

    DEFF Research Database (Denmark)

    Sibani, Paolo

    2007-01-01

    We study the intermittent behavior of the energy decay and the linear magnetic response of a glassy system during isothermal aging after a deep thermal quench, using the Edward-Anderson spin glass model as a paradigmatic example. The large intermittent changes in the two observables occur in a co...

  18. A Capacitor-Free, Fast Transient Response Linear Voltage Regulator In a 180nm CMOS

    DEFF Research Database (Denmark)

    Deleuran, Alexander N.; Lindbjerg, Nicklas; Pedersen, Martin K.;

    2015-01-01

    A 1.8 V capacitor-free linear regulator with fast transient response based on a new topology with a fast and slow regulation loop is presented. The design has been laid out and simulated in a 0.18 µm CMOS process. The design has a low component count and is tailored for system-on-chip integration...

  19. On proper linearization, construction and analysis of the Boyle-van't Hoff plots and correct calculation of the osmotically inactive volume.

    Science.gov (United States)

    Katkov, Igor I

    2011-06-01

    The Boyle-van't Hoff (BVH) law of physics has been widely used in cryobiology for calculation of the key osmotic parameters of cells and optimization of cryo-protocols. The proper use of linearization of the Boyle-vant'Hoff relationship for the osmotically inactive volume (v(b)) has been discussed in a rigorous way in (Katkov, Cryobiology, 2008, 57:142-149). Nevertheless, scientists in the field have been continuing to use inappropriate methods of linearization (and curve fitting) of the BVH data, plotting the BVH line and calculation of v(b). Here, we discuss the sources of incorrect linearization of the BVH relationship using concrete examples of recent publications, analyze the properties of the correct BVH line (which is unique for a given v(b)), provide appropriate statistical formulas for calculation of v(b) from the experimental data, and propose simplistic instructions (standard operation procedure, SOP) for proper normalization of the data, appropriate linearization and construction of the BVH plots, and correct calculation of v(b). The possible sources of non-linear behavior or poor fit of the data to the proper BVH line such as active water and/or solute transports, which can result in large discrepancy between the hyperosmotic and hypoosmotic parts of the BVH plot, are also discussed. Copyright © 2011 Elsevier Inc. All rights reserved.

  20. Calculation of the microscopic and macroscopic linear and nonlinear optical properties of liquid acetonitrile. II. Local fields and linear and nonlinear susceptibilities in quadrupolar approximation.

    Science.gov (United States)

    Avramopoulos, A; Papadopoulos, M G; Reis, H

    2007-03-15

    A discrete model based on the multipolar expansion including terms up to hexadecapoles was employed to describe the electrostatic interactions in liquid acetonitrile. Liquid structures obtained form molecular dynamics simulations with different classical, nonpolarizable potentials were used to analyze the electrostatic interactions. The computed average local field was employed for the determination of the environmental effects on the linear and nonlinear electrical molecular properties. Dipole-dipole interactions yield the dominant contribution to the local field, whereas higher multipolar contributions are small but not negligible. Using the effective in-phase properties, macroscopic linear and nonlinear susceptibilities of the liquid were computed. Depending on the partial charges describing the Coulomb interactions of the force field employed, either the linear properties (refractive index and dielectric constant) were reproduced in good agreement with experiment or the nonlinear properties [third-harmonic generation (THG) and electric field induced second-harmonic (EFISH) generation] and the bulk density but never both sets of properties together. It is concluded that the partial charges of the force fields investigated are not suitable for reliable dielectric properties. New methods are probably necessary for the determination of partial charges, which should take into account the collective and long-range nature of electrostatic interactions more precisely.

  1. Computation of Raman Spectra from Density Matrix Linear Response Theory in Extended Lagrangian Born-Oppenheimer Molecular Dynamics

    Science.gov (United States)

    Niklasson, Anders; Coe, Joshua; Cawkwell, Marc

    2011-06-01

    Linear response calculations based on density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] have been developed within a self-consistent tight-binding method for extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett., 100, 123004 (2008)]. Besides the nuclear coordinates, extended auxiliary electronic degrees of freedom are added to the regular Born-Oppenheimer Lagrangian, both for the electronic ground state and response densities. This formalism enables highly efficient, on-the-fly, analytic computations of the polarizability autocorrelation functions and the Raman spectra during energy conserving Born-Oppenheimer molecular dynamics trajectories. We will illustrate these capabilities via time-resolved Raman spectra computed during explicit, reactive molecular dynamics simulations of the shock compression of methane, benzene, tert-butylacetylene. Comparisons will be made with experimental results where possible.

  2. Non-linear response of soil carbon gas (CO2, CH4) flux to oxygen availability

    Science.gov (United States)

    Mcnicol, G.; Silver, W. L.

    2013-12-01

    Soil oxygen (O2) concentration can impact soil carbon (C) fluxes of carbon dioxide (CO2) and methane (CH4), and is an important chemical gradient across the terrestrial-aquatic interface that drives large differences in ecosystem C storage. Few studies have established quantitative relationships between gas-phase O2 concentration and soil C fluxes in controlled settings. Though standard Michaelis-Menten enzyme kinetics would predict a highly non-linear relationship between O2 concentration and microbial consumption, existing studies have imposed coarse changes in O2 concentration that necessarily prevent detection of non-linearity. We report on the results of laboratory incubations designed to explore the short-term sensitivity of soil C emissions to a wide range of gas-phase O2 concentrations. Organic-rich soil was collected from a drained peatland and subjected to seven O2 concentration treatments ranging from 0.03 % - 20 % O2. We compared the fit of the observed C flux response to O2 concentration to linear, log-linear, and Michaelis-Menten functions using MSE and residual fits as performance metrics. We found that both CO2 and CH4 emissions were highly sensitive to O2 concentration, with emission rates increasing and decreasing, respectively, at higher O2. Net CH4 emission rates were attenuated at higher O2 concentrations most likely due to stimulation of gross CH4 consumption. A log-linear or Michaelis-Menten model better fit data than a linear model by both performance metrics, demonstrating, empirically, a non-linear relationship between O2 concentration and soil CO2 and CH4 fluxes. Our results suggest high O2 sensitivity of C-rich soils at the terrestrial-aquatic interface and show that the microbial response to soil redox chemistry must be measured over a biophysically meaningful range of conditions to derive relationships that accurately predict soil C fluxes.

  3. Theoretical Calculation and Monte Carlo Simulation of Photon Energy Response of Large Size Cavity Ionization Chamber

    Institute of Scientific and Technical Information of China (English)

    SONG; Ming-zhe; WEI; Ke-xin; HOU; Jin-bing; WANG; Hong-yu; GAO; Fei; NI; Ning

    2015-01-01

    The Bragg-Gray cavity theory(B-G theory)provided a theoretical basis for the analytical calculation of the energy response for ionization chamber.It was widely used in the theoretical calculation of the ionization chamber detector and the tissue equivalent detector.However,the B-G

  4. The component slope linear model for calculating intensive partial molar properties /application to waste glasses and aluminate solutions

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, Jacob G. [Washington River Protection Solutions, LLC, Richland, WA (United States)

    2013-01-11

    Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model that predicts properties as a function of the component mole fractions. This model is demonstrated by applying it to the constant pressure heat capacity data from the NaOH-NaAl(OH){sub 4}-H{sub 2}O system, a system that simplifies Hanford nuclear waste. The partial molar properties of H{sub 2}O, NaOH, and NaAl(OH){sub 4} are determined. The equivalence of the CSLM and the graphical method is verified by comparing results determined by the two methods. The CSLM model has been previously used to predict the liquidus temperature of spinel crystals precipitated from Hanford waste glass. Those model coefficients are re-interpreted here as the partial molar spinel liquidus temperature of the glass components.

  5. The Component Slope Linear Model for Calculating Intensive Partial Molar Properties: Application to Waste Glasses and Aluminate Solutions - 13099

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, Jacob G. [Washington River Protection Solutions, LLC, P.O. Box 850, Richland, WA 99352 (United States)

    2013-07-01

    Partial molar properties are the changes occurring when the fraction of one component is varied while the fractions of all other component mole fractions change proportionally. They have many practical and theoretical applications in chemical thermodynamics. Partial molar properties of chemical mixtures are difficult to measure because the component mole fractions must sum to one, so a change in fraction of one component must be offset with a change in one or more other components. Given that more than one component fraction is changing at a time, it is difficult to assign a change in measured response to a change in a single component. In this study, the Component Slope Linear Model (CSLM), a model previously published in the statistics literature, is shown to have coefficients that correspond to the intensive partial molar properties. If a measured property is plotted against the mole fraction of a component while keeping the proportions of all other components constant, the slope at any given point on a graph of this curve is the partial molar property for that constituent. Actually plotting this graph has been used to determine partial molar properties for many years. The CSLM directly includes this slope in a model that predicts properties as a function of the component mole fractions. This model is demonstrated by applying it to the constant pressure heat capacity data from the NaOHNaAl(OH){sub 4}-H{sub 2}O system, a system that simplifies Hanford nuclear waste. The partial molar properties of H{sub 2}O, NaOH, and NaAl(OH){sub 4} are determined. The equivalence of the CSLM and the graphical method is verified by comparing results determined by the two methods. The CSLM model has been previously used to predict the liquidus temperature of spinel crystals precipitated from Hanford waste glass. Those model coefficients are re-interpreted here as the partial molar spinel liquidus temperature of the glass components. (authors)

  6. Unified Approach to Thermodynamic Optimization of Generic Objective Functions in the Linear Response Regime

    Directory of Open Access Journals (Sweden)

    Yan Wang

    2016-04-01

    Full Text Available While many efforts have been devoted to optimizing the power output for a finite-time thermodynamic process, thermodynamic optimization under realistic situations is not necessarily concerned with power alone; rather, it may be of great relevance to optimize generic objective functions that are combinations of power, entropy production, and/or efficiency. One can optimize the objective function for a given model; generally the obtained results are strongly model dependent. However, if the thermodynamic process in question is operated in the linear response regime, then we show in this work that it is possible to adopt a unified approach to optimizing the objective function, thanks to Onsager’s theory of linear irreversible thermodynamics. A dissipation bound is derived, and based on it, the efficiency associated with the optimization problem, which is universal in the linear response regime and irrespective of model details, can be obtained in a unified way. Our results are in good agreement with previous findings. Moreover, we unveil that the ratio between the stopping time of a finite-time process and the optimized duration time plays a pivotal role in determining the corresponding efficiency in the case of linear response.

  7. Linear and quadratic static response functions and structure functions in Yukawa liquids.

    Science.gov (United States)

    Magyar, Péter; Donkó, Zoltán; Kalman, Gabor J; Golden, Kenneth I

    2014-08-01

    We compute linear and quadratic static density response functions of three-dimensional Yukawa liquids by applying an external perturbation potential in molecular dynamics simulations. The response functions are also obtained from the equilibrium fluctuations (static structure factors) in the system via the fluctuation-dissipation theorems. The good agreement of the quadratic response functions, obtained in the two different ways, confirms the quadratic fluctuation-dissipation theorem. We also find that the three-point structure function may be factorizable into two-point structure functions, leading to a cluster representation of the equilibrium triplet correlation function.

  8. Non-linear wave loads and ship responses by a time-domain strip theory

    DEFF Research Database (Denmark)

    Xia, Jinzhu; Wang, Zhaohui; Jensen, Jørgen Juncher

    1998-01-01

    A non-linear time-domain strip theory for vertical wave loads and ship responses is presented. The theory is generalized from a rigorous linear time-domain strip theory representation. The hydrodynamic memory effect due to the free surface is approximated by a higher order differential equation. ...... and are systematically compared with the experimental results given by Watanabe et al. (1989, J. Soc. Naval Architects Japan, 166) and O’Dea et al. (1992, Proc. 19th Symp. on Naval Hydrodynamics). The agreement between the present predictions and the experiments is very encouraging....

  9. Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states

    Energy Technology Data Exchange (ETDEWEB)

    Tussupbayev, Samat; Govind, Niranjan; Lopata, Kenneth A.; Cramer, Christopher J.

    2015-03-10

    We assess the performance of real-time time-dependent density functional theory (RT-TDDFT) for the calculation of absorption spectra of 12 organic dye molecules relevant to photovoltaics and dye sensitized solar cells with 8 exchange-correlation functionals (3 traditional, 3 global hybrids, and 2 range-separated hybrids). We compare the calculations with traditional linear-response (LR) TDDFT. In addition, we demonstrate the efficacy of the RT-TDDFT approach to calculate wide absorption spectra of two large chromophores relevant to photovoltaics and molecular switches.

  10. Log-linear randomized-response models taking self-protective response behavior into account

    NARCIS (Netherlands)

    Cruyff, M.J.L.F; Hout, Ardo van den; Heijden, P.G.M. van der; Böckenholt, Ulf

    2007-01-01

    Randomized response (RR) is an interview technique designed to eliminate response bias when sensitive questions are asked. In RR the answer depends partly on the true status of the respondent and partly on the outcome of a randomizing device. Although RR elicits more honest answers than direct quest

  11. The calculation of ternary miscibility gaps using the linear contributions method: Problems, benchmark systems and an application to (K, Li, Na)Br

    NARCIS (Netherlands)

    Jacobs, M.H.G.; Oonk, H.A.J.

    2006-01-01

    Hypothetical systems are useful to enhance the rigor of computerized algorithms and to enhance the applicability of the developed software to physically realistic systems. This paper deals with the calculation of miscibility gaps using the method of the addition of linear contributions. We derived a

  12. An Algorithm for the calculation of non-isotropic collision integral matrix elements of the non-linear Boltzmann equation by the use of recurrence relations

    CERN Document Server

    Ender, I A; Flegontova, E Yu; Gerasimenko, A B

    2016-01-01

    An algorithm for sequential calculation of non-isotropic matrix elements of the collision integral which are necessary for the solution of the non-linear Boltzmann equation by moment method is proposed. Isotropic matrix elements that we believe are known, are starting ones. The procedure is valid for any interaction law and any mass ratio of the colliding particles.

  13. Procedure for preventing response strain on random interval schedules with a linear feedback loop.

    Science.gov (United States)

    Reed, Phil

    2016-03-01

    An experiment examined the impact of a procedure designed to prevent response or extinction strain occurring on random interval schedules with a linear feedback loop (i.e., an RI+ schedule). Rats lever-pressed for food reinforcement on either a RI+ or a random interval (RI) schedule that was matched to the RI+ schedule in terms of reinforcement rate. Two groups of rats responded on an RI+ and two on an RI schedule matched for rate of reinforcement. One group on each schedule also received response-independent food if there had been no response for 60 s, and response-independent food continued to be delivered on an RT-60 schedule until a response was made. Rats on the RI and RI+ obtained similar rates of reinforcement and had similar reinforced inter-response times to one another. On the schedules without response-independent food, rats had similar rates of response to one another. However, while the delivery of response-independent food reduced rates of response on an RI schedule, they enhanced response rates on an RI+ schedule. These results suggest that rats can display sensitivity to the molar aspects of the free-operant contingency, when procedures are implemented to reduce the impact of factors such as extinction-strain.

  14. Low voltage RF MEMS variable capacitor with linear C-V response

    KAUST Repository

    Elshurafa, Amro M.

    2012-07-23

    An RF MEMS variable capacitor, fabricated in the PolyMUMPS process and tuned electrostatically, possessing a linear capacitance-voltage response is reported. The measured quality factor of the device was 17 at 1GHz, while the tuning range was 1.2:1 and was achieved at an actuation DC voltage of 8V only. Further, the linear regression coefficient was 0.98. The variable capacitor was created such that it has both vertical and horizontal capacitances present. As the top suspended plate moves towards the bottom fixed plate, the vertical capacitance increases whereas the horizontal capacitance decreases simultaneously such that the sum of the two capacitances yields a linear capacitance-voltage relation. © 2012 The Institution of Engineering and Technology.

  15. Improving linear accelerator service response with a real- time electronic event reporting system.

    Science.gov (United States)

    Hoisak, Jeremy D P; Pawlicki, Todd; Kim, Gwe-Ya; Fletcher, Richard; Moore, Kevin L

    2014-09-08

    To track linear accelerator performance issues, an online event recording system was developed in-house for use by therapists and physicists to log the details of technical problems arising on our institution's four linear accelerators. In use since October 2010, the system was designed so that all clinical physicists would receive email notification when an event was logged. Starting in October 2012, we initiated a pilot project in collaboration with our linear accelerator vendor to explore a new model of service and support, in which event notifications were also sent electronically directly to dedicated engineers at the vendor's technical help desk, who then initiated a response to technical issues. Previously, technical issues were reported by telephone to the vendor's call center, which then disseminated information and coordinated a response with the Technical Support help desk and local service engineers. The purpose of this work was to investigate the improvements to clinical operations resulting from this new service model. The new and old service models were quantitatively compared by reviewing event logs and the oncology information system database in the nine months prior to and after initiation of the project. Here, we focus on events that resulted in an inoperative linear accelerator ("down" machine). Machine downtime, vendor response time, treatment cancellations, and event resolution were evaluated and compared over two equivalent time periods. In 389 clinical days, there were 119 machine-down events: 59 events before and 60 after introduction of the new model. In the new model, median time to service response decreased from 45 to 8 min, service engineer dispatch time decreased 44%, downtime per event decreased from 45 to 20 min, and treatment cancellations decreased 68%. The decreased vendor response time and reduced number of on-site visits by a service engineer resulted in decreased downtime and decreased patient treatment cancellations.

  16. CMISTARK: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

    CERN Document Server

    Chang, Yuan-Pin; Sartakov, Boris; Küpper, Jochen

    2013-01-01

    The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top and asymmetric top molecules. The program exploits the symmetry of the Hamiltonian to generate fully labeled adiabatic Stark energy curves. CMIstark is written in Python and easily extendable, while the core numer- ical calculations make use of machine optimized BLAS and LAPACK routines. Calculated energies are stored in HDF5 files for convenient access and programs to extract ASCII data or to generate graphical plots are provided.

  17. CLEAR (Calculates Logical Evacuation And Response): A Generic Transportation Network Model for the Calculation of Evacuation Time Estimates

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, M. P.; Urbanik, II, T.; Desrosiers, A. E.

    1982-03-01

    This paper describes the methodology and application of the computer model CLEAR (Calculates Logical Evacuation And Response) which estimates the time required for a specific population density and distribution to evacuate an area using a specific transportation network. The CLEAR model simulates vehicle departure and movement on a transportation network according to the conditions and consequences of traffic flow. These include handling vehicles at intersecting road segments, calculating the velocity of travel on a road segment as a function of its vehicle density, and accounting for the delay of vehicles in traffic queues. The program also models the distribution of times required by individuals to prepare for an evacuation. In order to test its accuracy, the CLEAR model was used to estimate evacuatlon tlmes for the emergency planning zone surrounding the Beaver Valley Nuclear Power Plant. The Beaver Valley site was selected because evacuation time estimates had previously been prepared by the licensee, Duquesne Light, as well as by the Federal Emergency Management Agency and the Pennsylvania Emergency Management Agency. A lack of documentation prevented a detailed comparison of the estimates based on the CLEAR model and those obtained by Duquesne Light. However, the CLEAR model results compared favorably with the estimates prepared by the other two agencies.

  18. Linear population allocation by bistable switches in response to transient stimulation.

    Directory of Open Access Journals (Sweden)

    Jaydeep K Srimani

    Full Text Available Many cellular decision processes, including proliferation, differentiation, and phenotypic switching, are controlled by bistable signaling networks. In response to transient or intermediate input signals, these networks allocate a population fraction to each of two distinct states (e.g. OFF and ON. While extensive studies have been carried out to analyze various bistable networks, they are primarily focused on responses of bistable networks to sustained input signals. In this work, we investigate the response characteristics of bistable networks to transient signals, using both theoretical analysis and numerical simulation. We find that bistable systems exhibit a common property: for input signals with short durations, the fraction of switching cells increases linearly with the signal duration, allowing the population to integrate transient signals to tune its response. We propose that this allocation algorithm can be an optimal response strategy for certain cellular decisions in which excessive switching results in lower population fitness.

  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. Detector response calculated with libamtrack compared with data for different solid state detectors

    DEFF Research Database (Denmark)

    Herrmann, Rochus; Greilich, Steffen; Grzanka, Leszek

    Dosimetry of heavy charged particles (HCPs) with solid state detectors is challenging due to their LET dependence and the increased LET found near the distal end of a particle trajectory in a pristine or spread out Bragg peak. For prediction of the non-linear dose response, amorphous track models...

  1. Analytical approach to calculation of response spectra from seismological models of ground motion

    Science.gov (United States)

    Safak, Erdal

    1988-01-01

    An analytical approach to calculate response spectra from seismological models of ground motion is presented. Seismological models have three major advantages over empirical models: (1) they help in an understanding of the physics of earthquake mechanisms, (2) they can be used to predict ground motions for future earthquakes and (3) they can be extrapolated to cases where there are no data available. As shown with this study, these models also present a convenient form for the calculation of response spectra, by using the methods of random vibration theory, for a given magnitude and site conditions. The first part of the paper reviews the past models for ground motion description, and introduces the available seismological models. Then, the random vibration equations for the spectral response are presented. The nonstationarity, spectral bandwidth and the correlation of the peaks are considered in the calculation of the peak response.

  2. Linear response to leadership, effective temperature, and decision making in flocks

    Science.gov (United States)

    Pearce, Daniel J. G.; Giomi, Luca

    2016-08-01

    Large collections of autonomously moving agents, such as animals or micro-organisms, are able to flock coherently in space even in the absence of a central control mechanism. While the direction of the flock resulting from this critical behavior is random, this can be controlled by a small subset of informed individuals acting as leaders of the group. In this article we use the Vicsek model to investigate how flocks respond to leadership and make decisions. Using a combination of numerical simulations and continuous modeling we demonstrate that flocks display a linear response to leadership that can be cast in the framework of the fluctuation-dissipation theorem, identifying an effective temperature reflecting how promptly the flock reacts to the initiative of the leaders. The linear response to leadership also holds in the presence of two groups of informed individuals with competing interests, indicating that the flock's behavioral decision is determined by both the number of leaders and their degree of influence.

  3. Evidence from retractor bulbi EMG for linearized motor control of conditioned nictitating membrane responses.

    Science.gov (United States)

    Lepora, N F; Mavritsaki, E; Porrill, J; Yeo, C H; Evinger, C; Dean, P

    2007-10-01

    Classical conditioning of nictitating membrane (NM) responses in rabbits is a robust model learning system, and experimental evidence indicates that conditioned responses (CRs) are controlled by the cerebellum. It is unknown whether cerebellar control signals deal directly with the complex nonlinearities of the plant (blink-related muscles and peripheral tissues) or whether the plant is linearized to ensure a simple relation between cerebellar neuronal firing and CR profile. To study this question, the retractor bulbi muscle EMG was recorded with implanted electrodes during NM conditioning. Pooled activity in accessory abducens motoneurons was estimated from spike trains extracted from the EMG traces, and its temporal profile was found to have an approximately Gaussian shape with peak amplitude linearly related to CR amplitude. The relation between motoneuron activity and CR profiles was accurately fitted by a first-order linear filter, with each spike input producing an exponentially decaying impulse response with time constant of order 0.1 s. Application of this first-order plant model to CR data from other laboratories suggested that, in these cases also, motoneuron activity had a Gaussian profile, with time-of-peak close to unconditioned stimulus (US) onset and SD proportional to the interval between conditioned stimulus and US onsets. These results suggest that for conditioned NM responses the cerebellum is presented with a simplified "virtual" plant that is a linearized version of the underlying nonlinear biological system. Analysis of a detailed plant model suggests that one method for linearising the plant would be appropriate recruitment of motor units.

  4. Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

    Science.gov (United States)

    Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

    2010-12-01

    : Intel with ifort; AMD Opteron with pathf90 Operating system: Linux Has the code been vectorized or parallelized?: Yes. Parallelization is implemented through domain composition using MPI. RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. Classification: 7.3 External routines: FFTW 2.1.5 ( http://www.fftw.org) Catalogue identifier of previous version: AEBN_v1_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 839 Does the new version supersede the previous version?: Yes Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ˜10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ˜50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ˜40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Reasons for new version: To allow much larger systems to be simulated using PROFESS. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website ( http://www.princeton.edu/mae/people/faculty/carter/homepage/research/localpseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test

  5. Thermodynamics of the mesoscopic thermoelectric heat engine beyond the linear-response regime

    Science.gov (United States)

    Yamamoto, Kaoru; Hatano, Naomichi

    2015-10-01

    Mesoscopic thermoelectric heat engine is much anticipated as a device that allows us to utilize with high efficiency wasted heat inaccessible by conventional heat engines. However, the derivation of the heat current in this engine seems to be either not general or described too briefly, even inappropriately in some cases. In this paper, we give a clear-cut derivation of the heat current of the engine with suitable assumptions beyond the linear-response regime. It resolves the confusion in the definition of the heat current in the linear-response regime. After verifying that we can construct the same formalism as that of the cyclic engine, we find the following two interesting results within the Landauer-Büttiker formalism: the efficiency of the mesoscopic thermoelectric engine reaches the Carnot efficiency if and only if the transmission probability is finite at a specific energy and zero otherwise; the unitarity of the transmission probability guarantees the second law of thermodynamics, invalidating Benenti et al.'s argument in the linear-response regime that one could obtain a finite power with the Carnot efficiency under a broken time-reversal symmetry [Phys. Rev. Lett. 106, 230602 (2011), 10.1103/PhysRevLett.106.230602]. These results demonstrate how quantum mechanics constrains thermodynamics.

  6. Theoretical Approach to the Gauge Invariant Linear Response Theories for Ultracold Fermi Gases with Pseudogap

    Directory of Open Access Journals (Sweden)

    Hao Guo

    2015-01-01

    Full Text Available Recent experimental progress allows for exploring some important physical quantities of ultracold Fermi gases, such as the compressibility, spin susceptibility, viscosity, optical conductivity, and spin diffusivity. Theoretically, these quantities can be evaluated from suitable linear response theories. For BCS superfluid, it has been found that the gauge invariant linear response theories can be fully consistent with some stringent consistency constraints. When the theory is generalized to stronger than BCS regime, one may meet serious difficulties to satisfy the gauge invariance conditions. In this paper, we try to construct density and spin linear response theories which are formally gauge invariant for a Fermi gas undergoing BCS-Bose-Einstein Condensation (BEC crossover, especially below the superfluid transition temperature Tc. We adapt a particular t-matrix approach which is close to the G0G formalism to incorporate noncondensed pairing in the normal state. We explicitly show that the fundamental constraints imposed by the Ward identities and Q-limit Ward identity are indeed satisfied.

  7. Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments

    DEFF Research Database (Denmark)

    List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob

    2014-01-01

    We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies...

  8. Stochastic Response of an Inclined Shallow Cable with Linear Viscous Dampers under Stochastic Excitation

    DEFF Research Database (Denmark)

    Zhou, Qiang; Nielsen, Søren R.K.; Qu, Weilian

    2010-01-01

    at the dampers location and the first sine term as shape functions, a reduced four-degree-of-freedom system of nonlinear stochastic ordinary differential equations are derived to describe dynamic response of the cable. Since only polynomial-type terms are contained, the fourth-order cumulant-neglect closure......Considering the coupling between the in-plane and out-of-plane vibration, the stochastic response of an inclined shallow cable with linear viscous dampers subjected to Gaussian white noise excitation is investigated in this paper. Selecting the static deflection shape due to a concentrated force...

  9. A generalized linear model for estimating spectrotemporal receptive fields from responses to natural sounds.

    Directory of Open Access Journals (Sweden)

    Ana Calabrese

    Full Text Available In the auditory system, the stimulus-response properties of single neurons are often described in terms of the spectrotemporal receptive field (STRF, a linear kernel relating the spectrogram of the sound stimulus to the instantaneous firing rate of the neuron. Several algorithms have been used to estimate STRFs from responses to natural stimuli; these algorithms differ in their functional models, cost functions, and regularization methods. Here, we characterize the stimulus-response function of auditory neurons using a generalized linear model (GLM. In this model, each cell's input is described by: 1 a stimulus filter (STRF; and 2 a post-spike filter, which captures dependencies on the neuron's spiking history. The output of the model is given by a series of spike trains rather than instantaneous firing rate, allowing the prediction of spike train responses to novel stimuli. We fit the model by maximum penalized likelihood to the spiking activity of zebra finch auditory midbrain neurons in response to conspecific vocalizations (songs and modulation limited (ml noise. We compare this model to normalized reverse correlation (NRC, the traditional method for STRF estimation, in terms of predictive power and the basic tuning properties of the estimated STRFs. We find that a GLM with a sparse prior predicts novel responses to both stimulus classes significantly better than NRC. Importantly, we find that STRFs from the two models derived from the same responses can differ substantially and that GLM STRFs are more consistent between stimulus classes than NRC STRFs. These results suggest that a GLM with a sparse prior provides a more accurate characterization of spectrotemporal tuning than does the NRC method when responses to complex sounds are studied in these neurons.

  10. Linearization of dose-response curve of the radiochromic film dosimetry system

    Energy Technology Data Exchange (ETDEWEB)

    Devic, Slobodan; Tomic, Nada; Aldelaijan, Saad; DeBlois, Francois; Seuntjens, Jan; Chan, Maria F.; Lewis, Dave [Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada) and Department of Radiation Oncology, SMBD Jewish General Hospital, McGill University, Montreal, Quebec H3T 1E2 (Canada); Executive Administration for Radiation Protection and Safety Medical Devices Sector, Saudi Food and Drug Authority, Riyadh, Kingdom of Saudi Arabia 13312 (Saudi Arabia); Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada) and Department of Radiation Oncology, SMBD Jewish General Hospital, McGill University, Montreal, Quebec H3T 1E2 (Canada); Medical Physics Unit, McGill University, Montreal, Quebec H3G 1A4 (Canada); Department of Medical Physics, Memorial Sloan-Kettering Cancer Center Basking Ridge, New Jersey 07920 (United States); Ashland Inc., Wayne, New Jersey 07470 (United States)

    2012-08-15

    Purpose: Despite numerous advantages of radiochromic film dosimeter (high spatial resolution, near tissue equivalence, low energy dependence) to measure a relative dose distribution with film, one needs to first measure an absolute dose (following previously established reference dosimetry protocol) and then convert measured absolute dose values into relative doses. In this work, we present result of our efforts to obtain a functional form that would linearize the inherently nonlinear dose-response curve of the radiochromic film dosimetry system. Methods: Functional form [{zeta}= (-1){center_dot}netOD{sup (2/3)}/ln(netOD)] was derived from calibration curves of various previously established radiochromic film dosimetry systems. In order to test the invariance of the proposed functional form with respect to the film model used we tested it with three different GAFCHROMIC Trade-Mark-Sign film models (EBT, EBT2, and EBT3) irradiated to various doses and scanned on a same scanner. For one of the film models (EBT2), we tested the invariance of the functional form to the scanner model used by scanning irradiated film pieces with three different flatbed scanner models (Epson V700, 1680, and 10000XL). To test our hypothesis that the proposed functional argument linearizes the response of the radiochromic film dosimetry system, verification tests have been performed in clinical applications: percent depth dose measurements, IMRT quality assurance (QA), and brachytherapy QA. Results: Obtained R{sup 2} values indicate that the choice of the functional form of the new argument appropriately linearizes the dose response of the radiochromic film dosimetry system we used. The linear behavior was insensitive to both film model and flatbed scanner model used. Measured PDD values using the green channel response of the GAFCHROMIC Trade-Mark-Sign EBT3 film model are well within {+-}2% window of the local relative dose value when compared to the tabulated Cobalt-60 data. It was also

  11. Enzymatic circularization of a malto-octaose linear chain studied by stochastic reaction path calculations on cyclodextrin glycosyltransferase

    NARCIS (Netherlands)

    Uitdehaag, Joost C.M.; Veen, Bart A. van der; Dijkhuizen, Lubbert; Elber, Ron; Dijkstra, Bauke W.

    2001-01-01

    Cyclodextrin glycosyltransferase (CGTase) is an enzyme belonging to the ol-amylase family that forms cyclodextrins (circularly linked oligosaccharides) from starch. X-ray work has indicated that this cyclization reaction of CGTase involves a 23-Angstrom movement of the nonreducing end of a linear ma

  12. Non-linear resonances in the forced responses of plates. I - Symmetric responses of circular plates

    Science.gov (United States)

    Sridhar, S.; Mook, D. T.; Nayfeh, A. H.

    1975-01-01

    The dynamic analogue of the von Karman equations is used to study the symmetric response of a circular plate to a harmonic excitation when the frequency of the excitation is near one of the natural frequencies. It is shown that, in general, when there is no internal resonance (i.e., the natural frequencies are not commensurable), only the mode having a frequency near that of the excitation is strongly excited (i.e., is needed to represent the response in the first approximation). A clamped, circular plate is used as a numerical example to show that, when there is an internal resonance, more than one of the modes involved in this resonance can be strongly excited; moreover, when more than one mode is strongly excited, the lower modes can dominate the response, even when the frequency of the excitation is near that of the highest mode. This possibility was not revealed by any of the earlier studies which were based on the same governing equations.

  13. THE CALCULATION OF THE PROFILE-LINEAR AVERAGE VELOCITY IN THE TRANSITION REGION FOR ULTRASONIC HEAT METER BASED ON THE METHOD OF LES*

    Institute of Scientific and Technical Information of China (English)

    LIU Yong-hui; DU Guang-sheng; TAO Li-li; SHEN Fang

    2011-01-01

    The measurement accuracy of an ultrasonic heat meter depends on the relationship of the profile-linear average velocity.There are various methods for the calculation of the laminar and turbulence flow regions, but few methods for the transition region.At present, the traditional method to deal with the transition region is to adopt the relationship for the turbulent flow region. In this article, a simplified model of the pipe is used to study the characteristics of the transition flow with specific Reynolds number. The k-ε model and the Large Eddy Simulation (LES) model are, respectively, used to calculate the flow field of the transition region,and a comparison with the experiment results shows that the LES model is more effective than the k- ε model, it is also shown that there will be a large error if the relationship based on the turbulence flow is used to calculate the profile-linear average velocity relationship of the transition flow. The profile-linear average velocity for the Reynolds number ranging from 5 300 to 10 000 are calculated, and the relationship curve is obtained. The results of this article can be used to improve the measurement accuracy of ultrasonic heat meter and provide a theoretical basis for the research of the whole transition flow.

  14. A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

    DEFF Research Database (Denmark)

    Xu, Zhongnan; Rossmeisl, Jan; Kitchin, John R.

    2015-01-01

    There are known errors in oxidation energies of transition metal oxides caused by an improper treatment of their d-electrons. The Hubbard U is the cornputationally cheapest addition one can use to capture correct reaction energies, but the specific Hubbard U oftentimes m-uSt.be empirically...... determined only when suitable experimental data exist. We evaluated the effect of addling a calculated, linear response U on the predicted adsorption energies, scaling relationships, and activity trends with respect to the oxygen evolution reaction for a set of transition metal dioxides. We find...... that applying a U greater than zero always causes adsorption energies to be more endothermic. Furthermore, the addition of the Hubbard U greater than zero does not break scaling relationships established without the Hubbard U. The addition of the calculated linear response U value produces shifts of different...

  15. The Linear Stability of the Responses of Axially Moving Beams Supported by an Intermediate Spring

    Directory of Open Access Journals (Sweden)

    Kostekci F.

    2016-01-01

    Full Text Available In the present paper, the stability investigation of the linear responses of axially travelling beams supported by an intermediate linear spring is performed numerically by means of searching linear complex eigenvalues. The boundary conditions and the dynamic equation of motion are obtained by means of the Extended Principle of Hamilton for the two-span Euler-Bernoulli beam. Assuming the harmonic solution of the governing differential equations of motion, the dispersion relation is derived. To have a nontrivial solution in conjunction with the dispersion relation, the frequency equation is obtained by letting the determinant of the matrix representing the coefficients of the equations of the boundary conditions be equal to zero. The aim of this contribution is to compute the complex values of the natural frequencies from the nonlinear frequency equation by means of numerical methods for the beam supported by an intermediate spring. The real and imaginary parts of the complex eigenvalues versus the constant axial transport speed curves are depicted in order to show the linear instability. Depending on the signs of the real and imaginary parts of the complex eigenvalues, the boundaries of the instability regions were observed.

  16. Linear variable filter optimization for emergency response chemical detection and discrimination

    Science.gov (United States)

    Shen, Sylvia S.; Lewis, Paul E.

    2010-08-01

    Linear variable filter design and fabrication for LWIR is now commercially available for use in the development of remote sensing systems. The linear variable filter is attached directly to the cold shield of the focal plane array. The resulting compact spectrometer assemblies are completely contained in the Dewar system. This approach eliminates many of the wavelength calibration problems associated with current prism and grating systems and also facilitates the cost effective design and fabrication of aerial sensing systems for specific applications. This paper describes a study that was conducted with the following three objectives: 1) Determine if a multi-channel linear-variable-filter-based line scanner system can be used to discriminate a set of chemical vapors that represent a high probability of occurrence during a typical emergency response chemical incident; 2) Determine which multi-channel linear variable filter design is optimal; and 3) Determine the acceptable instrument noise equivalent spectral radiance for this application. A companion paper describes a separate study that was conducted to determine the concentration levels at which detection and discrimination can be achieved for the various chemicals based on the optimal filter design under various degrees of imperfect atmospheric correction.

  17. Non-Markovian linear response theory for quantum open systems and its applications.

    Science.gov (United States)

    Shen, H Z; Li, D X; Yi, X X

    2017-01-01

    The Kubo formula is an equation that expresses the linear response of an observable due to a time-dependent perturbation. It has been extended from closed systems to open systems in recent years under the Markovian approximation, but is barely explored for open systems in non-Markovian regimes. In this paper, we derive a formula for the linear response of an open system to a time-independent external field. This response formula is available for both Markovian and non-Markovian dynamics depending on parameters in the spectral density of the environment. As an illustration of the theory, the Hall conductance of a two-band system subjected to environments is derived and discussed. With the tight-binding model, we point out the Hall conductance changes from Markovian to non-Markovian dynamics by modulating the spectral density of the environment. Our results suggest a way to the controlling of the system response, which has potential applications for quantum statistical mechanics and condensed matter physics.

  18. A dose-response curve for biodosimetry from a 6 MV electron linear accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Lemos-Pinto, M.M.P.; Cadena, M.; Santos, N.; Fernandes, T.S.; Borges, E.; Amaral, A., E-mail: marcelazoo@yahoo.com.br [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Energia Nuclear

    2015-10-15

    Biological dosimetry (biodosimetry) is based on the investigation of radiation-induced biological effects (biomarkers), mainly dicentric chromosomes, in order to correlate them with radiation dose. To interpret the dicentric score in terms of absorbed dose, a calibration curve is needed. Each curve should be constructed with respect to basic physical parameters, such as the type of ionizing radiation characterized by low or high linear energy transfer (LET) and dose rate. This study was designed to obtain dose calibration curves by scoring of dicentric chromosomes in peripheral blood lymphocytes irradiated in vitro with a 6 MV electron linear accelerator (Mevatron M, Siemens, USA). Two software programs, CABAS (Chromosomal Aberration Calculation Software) and Dose Estimate, were used to generate the curve. The two software programs are discussed; the results obtained were compared with each other and with other published low LET radiation curves. Both software programs resulted in identical linear and quadratic terms for the curve presented here, which was in good agreement with published curves for similar radiation quality and dose rates. (author)

  19. A dose-response curve for biodosimetry from a 6 MV electron linear accelerator

    Science.gov (United States)

    Lemos-Pinto, M.M.P.; Cadena, M.; Santos, N.; Fernandes, T.S.; Borges, E.; Amaral, A.

    2015-01-01

    Biological dosimetry (biodosimetry) is based on the investigation of radiation-induced biological effects (biomarkers), mainly dicentric chromosomes, in order to correlate them with radiation dose. To interpret the dicentric score in terms of absorbed dose, a calibration curve is needed. Each curve should be constructed with respect to basic physical parameters, such as the type of ionizing radiation characterized by low or high linear energy transfer (LET) and dose rate. This study was designed to obtain dose calibration curves by scoring of dicentric chromosomes in peripheral blood lymphocytes irradiated in vitro with a 6 MV electron linear accelerator (Mevatron M, Siemens, USA). Two software programs, CABAS (Chromosomal Aberration Calculation Software) and Dose Estimate, were used to generate the curve. The two software programs are discussed; the results obtained were compared with each other and with other published low LET radiation curves. Both software programs resulted in identical linear and quadratic terms for the curve presented here, which was in good agreement with published curves for similar radiation quality and dose rates. PMID:26445334

  20. A dose-response curve for biodosimetry from a 6 MV electron linear accelerator.

    Science.gov (United States)

    Lemos-Pinto, M M P; Cadena, M; Santos, N; Fernandes, T S; Borges, E; Amaral, A

    2015-10-01

    Biological dosimetry (biodosimetry) is based on the investigation of radiation-induced biological effects (biomarkers), mainly dicentric chromosomes, in order to correlate them with radiation dose. To interpret the dicentric score in terms of absorbed dose, a calibration curve is needed. Each curve should be constructed with respect to basic physical parameters, such as the type of ionizing radiation characterized by low or high linear energy transfer (LET) and dose rate. This study was designed to obtain dose calibration curves by scoring of dicentric chromosomes in peripheral blood lymphocytes irradiated in vitro with a 6 MV electron linear accelerator (Mevatron M, Siemens, USA). Two software programs, CABAS (Chromosomal Aberration Calculation Software) and Dose Estimate, were used to generate the curve. The two software programs are discussed; the results obtained were compared with each other and with other published low LET radiation curves. Both software programs resulted in identical linear and quadratic terms for the curve presented here, which was in good agreement with published curves for similar radiation quality and dose rates.

  1. A dose-response curve for biodosimetry from a 6 MV electron linear accelerator

    Directory of Open Access Journals (Sweden)

    M.M.P. Lemos-Pinto

    2015-01-01

    Full Text Available Biological dosimetry (biodosimetry is based on the investigation of radiation-induced biological effects (biomarkers, mainly dicentric chromosomes, in order to correlate them with radiation dose. To interpret the dicentric score in terms of absorbed dose, a calibration curve is needed. Each curve should be constructed with respect to basic physical parameters, such as the type of ionizing radiation characterized by low or high linear energy transfer (LET and dose rate. This study was designed to obtain dose calibration curves by scoring of dicentric chromosomes in peripheral blood lymphocytes irradiated in vitro with a 6 MV electron linear accelerator (Mevatron M, Siemens, USA. Two software programs, CABAS (Chromosomal Aberration Calculation Software and Dose Estimate, were used to generate the curve. The two software programs are discussed; the results obtained were compared with each other and with other published low LET radiation curves. Both software programs resulted in identical linear and quadratic terms for the curve presented here, which was in good agreement with published curves for similar radiation quality and dose rates.

  2. On the subsystem formulation of linear-response time-dependent DFT.

    Science.gov (United States)

    Pavanello, Michele

    2013-05-28

    A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT equations. One reduces to the subsystem TD-DFT formalism of Neugebauer [J. Chem. Phys. 126, 134116 (2007)]. The other yields Dyson type equations involving three types of subsystem response functions: coupled, uncoupled, and Kohn-Sham. The Dyson type equations for subsystem TD-DFT are derived here for the first time. The response function formalism reveals previously hidden qualities and complications of subsystem TD-DFT compared with the regular TD-DFT of the supersystem. For example, analysis of the pole structure of the subsystem response functions shows that each function contains information about the electronic spectrum of the entire supersystem. In addition, comparison of the subsystem and supersystem response functions shows that, while the correlated response is subsystem additive, the Kohn-Sham response is not. Comparison with the non-subjective partition DFT theory shows that this non-additivity is largely an artifact introduced by the subjective nature of the density partitioning in subsystem DFT.

  3. New differential equations governing the response cross-correlations of linear systems subjected to coloured loads

    Science.gov (United States)

    Falsone, G.; Settineri, D.

    2011-06-01

    A procedure for evaluating the response cross-correlation of a linear structural system subjected to the action of stationary random multi-correlated processes is presented in this work. It is based on the definition of the fourth-order differential equation governing the modal response cross-correlation and of the corresponding solution. This is expressed in terms of the corresponding fundamental matrix, whose expression is related to the fundamental matrices of the differential equations governing the modal responses. The properties of this matrix allows to define a particular unconditionally stable numerical integration approach, which is composed of two independent step-by-step procedures, a progressive one and a regressive one. The applications have shown a level of accuracy comparable to that corresponding to the numerical solution of the double convolution integral, but the presented approach is characterised by a reduced computational effort.

  4. Ab initio calculation of infrared intensities for the linear isoelectronic series HCN, HNC, CO, HCO/+/, and HOC/+/. [in interstellar medium

    Science.gov (United States)

    Rogers, J. D.; Hillman, J. J.

    1982-01-01

    Ab initio infrared intensities and dipole moment derivatives expressed in atomic polar tensor form are calculated using the 4-31 and 6-31G(double asterisk) basis sets for the isoelectronic HCN, HNC, CO, HCO(+), and HOC(+) series of molecules. The calculated atomic polar tensors are analyzed in terms of the charge-charge flux-overlap model, which is found to be useful in explaining some of the trends observed in the dipole moment derivatives for this series of molecules. A detailed examination of the dipole moment derivatives for the structural isomers indicates some of the ways in which experimental atomic polar tensors for one isomer should be modified to predict infrared intensities for the other isomer. The absolute intensities calculated for the HCO(+) and HOC(+) ions are believed to be accurate to within a factor of 2 and thus should be useful in astrophysical applications.

  5. Identifying the nonlinear mechanical behaviour of micro-speakers from their quasi-linear electrical response

    Science.gov (United States)

    Zilletti, Michele; Marker, Arthur; Elliott, Stephen John; Holland, Keith

    2017-05-01

    In this study model identification of the nonlinear dynamics of a micro-speaker is carried out by purely electrical measurements, avoiding any explicit vibration measurements. It is shown that a dynamic model of the micro-speaker, which takes into account the nonlinear damping characteristic of the device, can be identified by measuring the response between the voltage input and the current flowing into the coil. An analytical formulation of the quasi-linear model of the micro-speaker is first derived and an optimisation method is then used to identify a polynomial function which describes the mechanical damping behaviour of the micro-speaker. The analytical results of the quasi-linear model are compared with numerical results. This study potentially opens up the possibility of efficiently implementing nonlinear echo cancellers.

  6. One dimensional equivalent linear ground response analysis - A case study of collapsed Margalla Tower in Islamabad during 2005 Muzaffarabad Earthquake

    Science.gov (United States)

    Mahmood, Khalid; Rehman, Zia-ur-; Farooq, Khalid; Memon, Shazim Ali

    2016-07-01

    One dimensional equivalent linear ground response analysis was conducted in the Margalla Tower building in Islamabad, which collapsed during 2005 Muzaffarabad Earthquake. The analyses were conducted in DEEPSOIL software, without considering the effect of ground water table. The input subsoil data were selected from laboratory and field tests conducted for the site with bedrock at a depth of 21 m as per site condition. The field and laboratory testing data showed that the subsoil beneath the Tower site was silty clay to lean clay according to the unified soil classification system. Four different accelerograms with PGA values of 0.17 g, 0.15 g, 0.22 g and 0.21 g, compatible with the earthquake in the target area were applied at the bedrock. The surface response spectra showed that, except the Accelerogram-1 all other three were amplified near the fundamental period of the site. The analyses showed that different PGA values (0.26 g, 0.21 g, 0.36 g and 0.21 g) were produced at the surface which can be explained due to the difference in the Fourier amplitude of input accelerograms. Furthermore, the different input accelerograms produced a different shear strain and thus mobilized different shear strengths along the soil profile depth. Finally, the calculated response spectra of accelerograms were compared with the response spectra of Islamabad. The calculated spectral acceleration values were found to be higher than reported by the Building Code of Pakistan (0.16 g to 0.24 g).

  7. Linear array measurements of enhanced dynamic wedge and treatment planning system (TPS) calculation for 15 MV photon beam and comparison with electronic portal imaging device (EPID) measurements

    Science.gov (United States)

    Petrovic, Borislava; Grzadziel, Aleksandra; Rutonjski, Laza; Slosarek, Krzysztof

    2010-01-01

    Introduction. Enhanced dynamic wedges (EDW) are known to increase drastically the radiation therapy treatment efficiency. This paper has the aim to compare linear array measurements of EDW with the calculations of treatment planning system (TPS) and the electronic portal imaging device (EPID) for 15 MV photon energy. Materials and methods. The range of different field sizes and wedge angles (for 15 MV photon beam) were measured by the linear chamber array CA 24 in Blue water phantom. The measurement conditions were applied to the calculations of the commercial treatment planning system XIO CMS v.4.2.0 using convolution algorithm. EPID measurements were done on EPID-focus distance of 100 cm, and beam parameters being the same as for CA24 measurements. Results Both depth doses and profiles were measured. EDW linear array measurements of profiles to XIO CMS TPS calculation differ around 0.5%. Profiles in non-wedged direction and open field profiles practically do not differ. Percentage depth doses (PDDs) for all EDW measurements show the difference of not more than 0.2%, while the open field PDD is almost the same as EDW PDD. Wedge factors for 60 deg wedge angle were also examined, and the difference is up to 4%. EPID to linear array differs up to 5%. Conclusions The implementation of EDW in radiation therapy treatments provides clinicians with an effective tool for the conformal radiotherapy treatment planning. If modelling of EDW beam in TPS is done correctly, a very good agreement between measurements and calculation is obtained, but EPID cannot be used for reference measurements. PMID:22933916

  8. Linear array measurements of enhanced dynamic wedge and treatment planning system (TPS) calculation for 15 MV photon beam and comparison with electronic portal imaging device (EPID) measurements.

    Science.gov (United States)

    Petrovic, Borislava; Grzadziel, Aleksandra; Rutonjski, Laza; Slosarek, Krzysztof

    2010-09-01

    Enhanced dynamic wedges (EDW) are known to increase drastically the radiation therapy treatment efficiency. This paper has the aim to compare linear array measurements of EDW with the calculations of treatment planning system (TPS) and the electronic portal imaging device (EPID) for 15 MV photon energy. The range of different field sizes and wedge angles (for 15 MV photon beam) were measured by the linear chamber array CA 24 in Blue water phantom. The measurement conditions were applied to the calculations of the commercial treatment planning system XIO CMS v.4.2.0 using convolution algorithm. EPID measurements were done on EPID-focus distance of 100 cm, and beam parameters being the same as for CA24 measurements. Both depth doses and profiles were measured. EDW linear array measurements of profiles to XIO CMS TPS calculation differ around 0.5%. Profiles in non-wedged direction and open field profiles practically do not differ. Percentage depth doses (PDDs) for all EDW measurements show the difference of not more than 0.2%, while the open field PDD is almost the same as EDW PDD. Wedge factors for 60 deg wedge angle were also examined, and the difference is up to 4%. EPID to linear array differs up to 5%. The implementation of EDW in radiation therapy treatments provides clinicians with an effective tool for the conformal radiotherapy treatment planning. If modelling of EDW beam in TPS is done correctly, a very good agreement between measurements and calculation is obtained, but EPID cannot be used for reference measurements.

  9. Linear response of light deformed nuclei investigated by self-consistent quasiparticle random-phase-approximation

    CERN Document Server

    Losa, C; Dossing, T; Vigezzi, E; Broglia, R A

    2010-01-01

    We present a calculation of the properties of vibrational states in deformed, axially--symmetric even--even nuclei, within the framework of a fully self--consistent Quasparticle Random Phase Approximation (QRPA). The same Skyrme energy density and density-dependent pairing functionals are used to calculate the mean field and the residual interaction in the particle-hole and particle-particle channels. We have tested our software in the case of spherical nuclei against fully self consistent calculations published in the literature, finding excellent agreement. We investigate the consequences of neglecting the spin-orbit and Coulomb residual interactions in QRPA. Furthermore we discuss the improvement obtained in the QRPA result associated with the removal of spurious modes. Isoscalar and isovector responses in the deformed ${}^{24}{}^{-}{}^{26}$Mg, ${}^{34}$Mg isotopes are presented and compared to experimental findings.

  10. Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT).

    Science.gov (United States)

    Pernal, Katarzyna; Giesbertz, Klaas J H

    2016-01-01

    Recent advances in reduced density matrix functional theory (RDMFT) and linear response time-dependent reduced density matrix functional theory (TD-RDMFT) are reviewed. In particular, we present various approaches to develop approximate density matrix functionals which have been employed in RDMFT. We discuss the properties and performance of most available density matrix functionals. Progress in the development of functionals has been paralleled by formulation of novel RDMFT-based methods for predicting properties of molecular systems and solids. We give an overview of these methods. The time-dependent extension, TD-RDMFT, is a relatively new theory still awaiting practical and generally useful functionals which would work within the adiabatic approximation. In this chapter we concentrate on the formulation of TD-RDMFT response equations and various adiabatic approximations. None of the adiabatic approximations is fully satisfactory, so we also discuss a phase-dependent extension to TD-RDMFT employing the concept of phase-including-natural-spinorbitals (PINOs). We focus on applications of the linear response formulations to two-electron systems, for which the (almost) exact functional is known.

  11. MCMC Methods for Multi-Response Generalized Linear Mixed Models: The MCMCglmm R Package

    Directory of Open Access Journals (Sweden)

    Jarrod Had

    2010-02-01

    Full Text Available Generalized linear mixed models provide a flexible framework for modeling a range of data, although with non-Gaussian response variables the likelihood cannot be obtained in closed form. Markov chain Monte Carlo methods solve this problem by sampling from a series of simpler conditional distributions that can be evaluated. The R package MCMCglmm implements such an algorithm for a range of model fitting problems. More than one response variable can be analyzed simultaneously, and these variables are allowed to follow Gaussian, Poisson, multi(binominal, exponential, zero-inflated and censored distributions. A range of variance structures are permitted for the random effects, including interactions with categorical or continuous variables (i.e., random regression, and more complicated variance structures that arise through shared ancestry, either through a pedigree or through a phylogeny. Missing values are permitted in the response variable(s and data can be known up to some level of measurement error as in meta-analysis. All simu- lation is done in C/ C++ using the CSparse library for sparse linear systems.

  12. Extrinsic contribution and non-linear response in lead-free KNN-modified piezoceramics

    Energy Technology Data Exchange (ETDEWEB)

    Ochoa, D A; Garcia, J E; Perez, R; Gomis, V; Albareda, A [Department of Applied Physics, Universitat Politecnica de Catalunya, 08034 Barcelona (Spain); Rubio-Marcos, F; Fernandez, J F, E-mail: jose@fa.upc.ed [Department of Electroceramics, Instituto de Ceramica y Vidrio, CSIC, 28049 Madrid (Spain)

    2009-01-21

    Finding lead-free ceramics with good piezoelectric properties is nowadays one of the most important challenges in materials science. The (K, Na, Li)(Nb, Ta, Sb)O{sub 3} system is one of the most promising candidates as a lead-free ceramic for transducer applications and is currently the object of important research work. In this paper, (K{sub 0.44}Na{sub 0.52}Li{sub 0.04})(Nb{sub 0.86}Ta{sub 0.10}Sb{sub 0.04})O{sub 3} was prepared by a conventional ceramic processing route. For this composition, orthorhombic-to-tetragonal phase transition was observed at temperatures very close to room temperature. As a consequence, good room temperature electromechanical properties were observed, displaying good thermal stability. We show that the most important contribution to dielectric, piezoelectric and elastic response comes from extrinsic effects, as was observed in other perovskite based materials. Nonlinearities in electromechanical properties induced by high electric field or mechanical stress were studied. Non-linear dielectric response was found to be less important than for soft PZT ceramics and was analysed within the Rayleigh framework. The results reveal that the non-linear response at room temperature in this material is mainly due to the irreversible wall domain movement.

  13. Thermodynamic bounds and general properties of optimal efficiency and power in linear responses.

    Science.gov (United States)

    Jiang, Jian-Hua

    2014-10-01

    We study the optimal exergy efficiency and power for thermodynamic systems with an Onsager-type "current-force" relationship describing the linear response to external influences. We derive, in analytic forms, the maximum efficiency and optimal efficiency for maximum power for a thermodynamic machine described by a N×N symmetric Onsager matrix with arbitrary integer N. The figure of merit is expressed in terms of the largest eigenvalue of the "coupling matrix" which is solely determined by the Onsager matrix. Some simple but general relationships between the power and efficiency at the conditions for (i) maximum efficiency and (ii) optimal efficiency for maximum power are obtained. We show how the second law of thermodynamics bounds the optimal efficiency and the Onsager matrix and relate those bounds together. The maximum power theorem (Jacobi's Law) is generalized to all thermodynamic machines with a symmetric Onsager matrix in the linear-response regime. We also discuss systems with an asymmetric Onsager matrix (such as systems under magnetic field) for a particular situation and we show that the reversible limit of efficiency can be reached at finite output power. Cooperative effects are found to improve the figure of merit significantly in systems with multiply cross-correlated responses. Application to example systems demonstrates that the theory is helpful in guiding the search for high performance materials and structures in energy researches.

  14. Local and linear chemical reactivity response functions at finite temperature in density functional theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2015-12-28

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

  15. Local and linear chemical reactivity response functions at finite temperature in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Franco-Pérez, Marco, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Ayers, Paul W., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Gázquez, José L., E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, México, D.F. 09340 (Mexico); Vela, Alberto, E-mail: francopj@mcmaster.ca, E-mail: ayers@mcmaster.ca, E-mail: jlgm@xanum.uam.mx, E-mail: avela@cinvestav.mx [Departamento de Química, Centro de Investigación y de Estudios Avanzados (Cinvestav), Av. Instituto Politécnico Nacional 2508, México, D.F. 07360 (Mexico)

    2015-12-28

    We explore the local and nonlocal response functions of the grand canonical potential density functional at nonzero temperature. In analogy to the zero-temperature treatment, local (e.g., the average electron density and the local softness) and nonlocal (e.g., the softness kernel) intrinsic response functions are defined as partial derivatives of the grand canonical potential with respect to its thermodynamic variables (i.e., the chemical potential of the electron reservoir and the external potential generated by the atomic nuclei). To define the local and nonlocal response functions of the electron density (e.g., the Fukui function, the linear density response function, and the dual descriptor), we differentiate with respect to the average electron number and the external potential. The well-known mathematical relationships between the intrinsic response functions and the electron-density responses are generalized to nonzero temperature, and we prove that in the zero-temperature limit, our results recover well-known identities from the density functional theory of chemical reactivity. Specific working equations and numerical results are provided for the 3-state ensemble model.

  16. Coordinate swapping in standard addition graphs for analytical chemistry: a simplified path for uncertainty calculation in linear and nonlinear plots.

    Science.gov (United States)

    Meija, Juris; Pagliano, Enea; Mester, Zoltán

    2014-09-02

    Uncertainty of the result from the method of standard addition is often underestimated due to neglect of the covariance between the intercept and the slope. In order to simplify the data analysis from standard addition experiments, we propose x-y coordinate swapping in conventional linear regression. Unlike the ratio of the intercept and slope, which is the result of the traditional method of standard addition, the result of the inverse standard addition is obtained directly from the intercept of the swapped calibration line. Consequently, the uncertainty evaluation becomes markedly simpler. The method is also applicable to nonlinear curves, such as the quadratic model, without incurring any additional complexity.

  17. Linear-response time-dependent density-functional theory with pairing fields.

    Science.gov (United States)

    Peng, Degao; van Aggelen, Helen; Yang, Yang; Yang, Weitao

    2014-05-14

    Recent development in particle-particle random phase approximation (pp-RPA) broadens the perspective on ground state correlation energies [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013), Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, and W. Yang, J. Chem. Phys. 139, 174110 (2013); D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 104112 (2013)] and N ± 2 excitation energies [Y. Yang, H. van Aggelen, and W. Yang, J. Chem. Phys. 139, 224105 (2013)]. So far Hartree-Fock and approximated density-functional orbitals have been utilized to evaluate the pp-RPA equation. In this paper, to further explore the fundamentals and the potential use of pairing matrix dependent functionals, we present the linear-response time-dependent density-functional theory with pairing fields with both adiabatic and frequency-dependent kernels. This theory is related to the density-functional theory and time-dependent density-functional theory for superconductors, but is applied to normal non-superconducting systems for our purpose. Due to the lack of the proof of the one-to-one mapping between the pairing matrix and the pairing field for time-dependent systems, the linear-response theory is established based on the representability assumption of the pairing matrix. The linear response theory justifies the use of approximated density-functionals in the pp-RPA equation. This work sets the fundamentals for future density-functional development to enhance the description of ground state correlation energies and N ± 2 excitation energies.

  18. Modeling of the Electro-Mechanical Response of Carbon Nanotubes: Molecular Dynamics and Transport Calculations

    Science.gov (United States)

    Svizhenko, Alexel; Anantram, M. P.; Maiti, Amitesh

    2003-01-01

    This paper presents viewgraphs on the modeling of the electromechanical response of carbon nanotubes, utilizing molecular dynamics and transport calculations. The topics include: 1) Simulations of the experiment; 2) Effect of diameter, length and temperature; and 3) Study of sp3 coordination-"The Table experiment".

  19. Calculation of Multisphere Neutron Spectrometer Response Functions in Energy Range up to 20 MeV

    CERN Document Server

    Martinkovic, J

    2005-01-01

    Multisphere neutron spectrometer is a basic instrument of neutron measurements in the scattered radiation field at charged-particles accelerators for radiation protection and dosimetry purposes. The precise calculation of the spectrometer response functions is a necessary condition of the propriety of neutron spectra unfolding. The results of the response functions calculation for the JINR spectrometer with LiI(Eu) detector (a set of 6 homogeneous and 1 heterogeneous moderators, "bare" detector within cadmium cover and without it) at two geometries of the spectrometer irradiation - in uniform monodirectional and uniform isotropic neutron fields - are given. The calculation was carried out by the code MCNP in the neutron energy range 10$^{-8}$-20 MeV.

  20. A Revolute Joint With Linear Load-Displacement Response for Precision Deployable Structures

    Science.gov (United States)

    Lake, Mark S.; Warren, Peter A.; Peterson, Lee D.

    1996-01-01

    NASA Langley Research center is developing key structures and mechanisms technologies for micron-accuracy, in-space deployment of future space instruments. Achieving micron-accuracy deployment requires significant advancements in deployment mechanism design such as the revolute joint presented herein. The joint presented herein exhibits a load-cycling response that is essentially linear with less than two percent hysteresis, and the joint rotates with less than one in.-oz. of resistance. A prototype reflector metering truss incorporating the joint exhibits only a few microns of kinematic error under repeated deployment and impulse loading. No other mechanically deployable structure found in literature has been demonstrated to be this kinematically accurate.

  1. Variable Selection for Semiparametric Varying-Coefficient Partially Linear Models with Missing Response at Random

    Institute of Scientific and Technical Information of China (English)

    Pei Xin ZHAO; Liu Gen XUE

    2011-01-01

    In this paper,we present a variable selection procedure by combining basis function approximations with penalized estimating equations for semiparametric varying-coefficient partially linear models with missing response at random.The proposed procedure simultaneously selects significant variables in parametric components and nonparametric components.With appropriate selection of the tuning parameters,we establish the consistency of the variable selection procedure and the convergence rate of the regularized estimators.A simulation study is undertaken to assess the finite sample performance of the proposed variable selection procedure.

  2. Linear Psoriasis

    Directory of Open Access Journals (Sweden)

    Agarwalla Arun

    2001-01-01

    Full Text Available Linear psoriasis, inflammatory linear varrucous epidermal naevus (ILVEN. Lichen straitus, linear lichen planus and invasion of epidermal naevi by psoriasis have clinical and histopathological overlap. We report two young male patients of true linear psoriasis without classical lesions elsewhere which were proved histopathologically. Seasonal variation and good response to topical antipsoriatic treatment supported the diagnosis.

  3. Calculation of Random Response Spectral Moments of Elastic-viscoelastic Combined Systems

    Institute of Scientific and Technical Information of China (English)

    张天舒; 冉志; 方同

    2003-01-01

    In random vibration analysis, the importance of spectral moments of the response stems from their relevance to system performance prediction. Usually,spectral moments are obtained by the frequency domain method. In present paper, the random response spectral moments of elastic-viscoelastic combined systems are calculated by complex modal analysis in the time domain. The analytical form results are obtained for random response spectral moments of an elastic-viscoelastic combined system to a stationary white noise excitation. The method presented is simple and easy to apply. It is hoped that this study would pave a way for the analysis of reliability of elastic-viscoelastic combined systems subjected to random excitations.

  4. Calculating the sensitivity of wind turbine loads to wind inputs using response surfaces

    DEFF Research Database (Denmark)

    Rinker, Jennifer M.

    2016-01-01

    This paper presents a methodology to calculate wind turbine load sensitivities to turbulence parameters through the use of response surfaces. A response surface is a high-dimensional polynomial surface that can be calibrated to any set of input/output data and then used to generate synthetic data...... parameters examined in this paper, the variance caused by the Kaimal length scale and nonstationarity parameter are negligible. Thus, the findings in this paper represent the first systematic evidence that stochastic wind turbine load response statistics can be modeled purely by mean wind wind speed...

  5. The neuronal response at extended timescales: a linearized spiking input-output relation

    Directory of Open Access Journals (Sweden)

    Daniel eSoudry

    2014-04-01

    Full Text Available Many biological systems are modulated by unknown slow processes. This can severely hinder analysis - especially in excitable neurons, which are highly non-linear and stochastic systems. We show the analysis simplifies considerably if the input matches the sparse spiky nature of the output. In this case, a linearized spiking Input-Output (I/O relation can be derived semi-analytically, relating input spike trains to output spikes based on known biophysical properties. Using this I/O relation we obtain closed-form expressions for all second order statistics (input - internal state - output correlations and spectra, construct optimal linear estimators for the neuronal response and internal state and perform parameter identification. These results are guaranteed to hold, for a general stochastic biophysical neuron model, with only a few assumptions (mainly, timescale separation. We numerically test the resulting expressions for various models, and show that they hold well, even in cases where our assumptions fail to hold. In a companion paper we demonstrate how this approach enables us to fit a biophysical neuron model so it reproduces experimentally observed temporal firing statistics on days-long experiments.

  6. The neuronal response at extended timescales: a linearized spiking input-output relation.

    Science.gov (United States)

    Soudry, Daniel; Meir, Ron

    2014-01-01

    Many biological systems are modulated by unknown slow processes. This can severely hinder analysis - especially in excitable neurons, which are highly non-linear and stochastic systems. We show the analysis simplifies considerably if the input matches the sparse "spiky" nature of the output. In this case, a linearized spiking Input-Output (I/O) relation can be derived semi-analytically, relating input spike trains to output spikes based on known biophysical properties. Using this I/O relation we obtain closed-form expressions for all second order statistics (input - internal state - output correlations and spectra), construct optimal linear estimators for the neuronal response and internal state and perform parameter identification. These results are guaranteed to hold, for a general stochastic biophysical neuron model, with only a few assumptions (mainly, timescale separation). We numerically test the resulting expressions for various models, and show that they hold well, even in cases where our assumptions fail to hold. In a companion paper we demonstrate how this approach enables us to fit a biophysical neuron model so it reproduces experimentally observed temporal firing statistics on days-long experiments.

  7. Linearization of EBT3 film dose response and virtual film dosimetry for SBRT quality assurance

    Science.gov (United States)

    Cai, M.; Archibald-Heeren, B.; Wang, Y.; Metcalfe, P.

    2017-01-01

    EBT3 film offers high spatial resolution and low energy dependence, making it a suitable choice for quality assurance where high dose gradients are present, such as the case for SBRT. This work presents a simple method to adjust scanner settings so that dose response becomes linear. This linearity eliminates the need to obtain a calibration curve and associated uncertainties in curve fitting. Relative dosimetry can be performed after dose normalization to a reference point. Linearity is also a more robust condition than calibration curve with respect to scanner warm-up conditions, resulting in reduced uncertainty in dose measurement. An in-house developed program reads the film scan and a 2D dose map then constructs both to virtual films using grayscale values. Film intensity value was normalized to dose at reference point. Relative dosimetry was performed by comparing the two resulting images. Patient specific quality assurance was conducted for two SBRT cases. In both plans more than 95% gamma function points passed the gamma criteria of 2%/3mm.

  8. A Simplified Calculation Method for Non-stationary Random Seismic Response of Jacket Platform

    Institute of Scientific and Technical Information of China (English)

    HAN Xiao-shuang; MA Jun; ZHAO De-you; ZHOU Bo

    2008-01-01

    Jacket platform was simulated by non-uniform cantilever beam subjected to axial loading. Based on the Hamilton theory, the equation of bending motion was developed and solved by the classical Ritz method combined with the pseudo-excitation method (PEM) for non-stationary random response with non-classical damping. Usually, random response of this continuous structure is obtained by orthogonality of modes and some normal modes of the structure are needed, causing inconvenience in the analysis of the non-uniform beam whose normal modes are not easy to be obtained. However, if the PEM is extended to calculate random respouse by combining it with the classical Ritz method, the responses of non-uniform beam, such as auto-power spectral density (PSD) function, croes-PSD and higher spectral moments can be solved directly avoiding the calculation of normal modes. The numerical results show that the present method is effective and useful in aseismic design of platforms.

  9. Multiple linear and principal component regressions for modelling ecotoxicity bioassay response.

    Science.gov (United States)

    Gomes, Ana I; Pires, José C M; Figueiredo, Sónia A; Boaventura, Rui A R

    2014-01-01

    The ecotoxicological response of the living organisms in an aquatic system depends on the physical, chemical and bacteriological variables, as well as the interactions between them. An important challenge to scientists is to understand the interaction and behaviour of factors involved in a multidimensional process such as the ecotoxicological response. With this aim, multiple linear regression (MLR) and principal component regression were applied to the ecotoxicity bioassay response of Chlorella vulgaris and Vibrio fischeri in water collected at seven sites of Leça river during five monitoring campaigns (February, May, June, August and September of 2006). The river water characterization included the analysis of 22 physicochemical and 3 microbiological parameters. The model that best fitted the data was MLR, which shows: (i) a negative correlation with dissolved organic carbon, zinc and manganese, and a positive one with turbidity and arsenic, regarding C. vulgaris toxic response; (ii) a negative correlation with conductivity and turbidity and a positive one with phosphorus, hardness, iron, mercury, arsenic and faecal coliforms, concerning V. fischeri toxic response. This integrated assessment may allow the evaluation of the effect of future pollution abatement measures over the water quality of Leça River.

  10. Linearized Unsteady Aerodynamic Analysis of the Acoustic Response to Wake/Blade-Row Interaction

    Science.gov (United States)

    Verdon, Joseph M.; Huff, Dennis L. (Technical Monitor)

    2001-01-01

    The three-dimensional, linearized Euler analysis, LINFLUX, is being developed to provide a comprehensive and efficient unsteady aerodynamic scheme for predicting the aeroacoustic and aeroelastic responses of axial-flow turbomachinery blading. LINFLUX couples a near-field, implicit, wave-split, finite-volume solution to far-field acoustic eigensolutions, to predict the aerodynamic responses of a blade row to prescribed structural and aerodynamic excitations. It is applied herein to predict the acoustic responses of a fan exit guide vane (FEGV) to rotor wake excitations. The intent is to demonstrate and assess the LINFLUX analysis via application to realistic wake/blade-row interactions. Numerical results are given for the unsteady pressure responses of the FEGV, including the modal pressure responses at inlet and exit. In addition, predictions for the modal and total acoustic power levels at the FEGV exit are compared with measurements. The present results indicate that the LINFLUX analysis should be useful in the aeroacoustic design process, and for understanding the three-dimensional flow physics relevant to blade-row noise generation and propagation.

  11. Non-linear modeling of the plasma response to RMPs in ASDEX Upgrade

    CERN Document Server

    Orain, F; Viezzer, E; Dunne, M; Becoulet, M; Cahyna, P; Huijsmans, G T A; Morales, J; Willensdorfer, M; Suttrop, W; Kirk, A; Pamela, S; Strumberger, E; Guenter, S; Lessig, A

    2016-01-01

    The plasma response to Resonant Magnetic Perturbations (RMPs) in ASDEX Upgrade is modeled with the non-linear resistive MHD code JOREK, using input profiles that match those of the experiments as closely as possible. The RMP configuration for which Edge Localized Modes are best mitigated in experiments is related to the largest edge kink response observed near the X-point in modeling. On the edge resonant surfaces q = m=n, the coupling between the m + 2 kink component and the m resonant component is found to induce the amplification of the resonant magnetic perturbation. The ergodicity and the 3D-displacement near the X-point induced by the resonant ampli?cation can only partly explain the density pumpout observed in experiments.

  12. Non-linear intensification of Sahel rainfall as a possible dynamic response to future warming

    Directory of Open Access Journals (Sweden)

    J. Schewe

    2017-07-01

    Full Text Available Projections of the response of Sahel rainfall to future global warming diverge significantly. Meanwhile, paleoclimatic records suggest that Sahel rainfall is capable of abrupt transitions in response to gradual forcing. Here we present climate modeling evidence for the possibility of an abrupt intensification of Sahel rainfall under future climate change. Analyzing 30 coupled global climate model simulations, we identify seven models where central Sahel rainfall increases by 40 to 300 % over the 21st century, owing to a northward expansion of the West African monsoon domain. Rainfall in these models is non-linearly related to sea surface temperature (SST in the tropical Atlantic and Mediterranean moisture source regions, intensifying abruptly beyond a certain SST warming level. We argue that this behavior is consistent with a self-amplifying dynamic–thermodynamical feedback, implying that the gradual increase in oceanic moisture availability under warming could trigger a sudden intensification of monsoon rainfall far inland of today's core monsoon region.

  13. Non-linear intensification of Sahel rainfall as a possible dynamic response to future warming

    Science.gov (United States)

    Schewe, Jacob; Levermann, Anders

    2017-07-01

    Projections of the response of Sahel rainfall to future global warming diverge significantly. Meanwhile, paleoclimatic records suggest that Sahel rainfall is capable of abrupt transitions in response to gradual forcing. Here we present climate modeling evidence for the possibility of an abrupt intensification of Sahel rainfall under future climate change. Analyzing 30 coupled global climate model simulations, we identify seven models where central Sahel rainfall increases by 40 to 300 % over the 21st century, owing to a northward expansion of the West African monsoon domain. Rainfall in these models is non-linearly related to sea surface temperature (SST) in the tropical Atlantic and Mediterranean moisture source regions, intensifying abruptly beyond a certain SST warming level. We argue that this behavior is consistent with a self-amplifying dynamic-thermodynamical feedback, implying that the gradual increase in oceanic moisture availability under warming could trigger a sudden intensification of monsoon rainfall far inland of today's core monsoon region.

  14. Optical nonlinear response of a single nonlinear dielectric layer sandwiched between two linear dielectric structures

    Energy Technology Data Exchange (ETDEWEB)

    Lidorikis, E. [Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States); Busch, K. [Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)]|[Instituet fuer Theorie der Kondensierten Materie, Universitaet Karlsruhe, D-76128, Karlsruhe (Germany); Li, Q. [Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States); Chan, C.T. [Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)]|[Department of Physics, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong (China); Soukoulis, C.M. [Ames Laboratory--USDOE and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

    1997-12-01

    We consider the general problem of electromagnetic wave propagation through a one-dimensional system consisting of a nonlinear medium sandwiched between two linear structures. Special emphasis is given to systems where the latter comprise Bragg reflectors. We obtain an exact expression for the nonlinear response of such dielectric superlattices when the nonlinear impurity is very thin, or in the {delta}-function limit. We find that both the switching-up and switching-down intensities of the bistable response can be made very low, when the frequency of the incident wave matches that of the impurity mode of the structure. Numerical results for a nonlinear layer of finite width display qualitatively similar behavior, thus confirming the usefulness of the simpler {delta}-function model. In addition, an analytical solution for the resonance states of an infinitely extended finite-width superlattice with a finite-width nonlinear impurity is presented. {copyright} {ital 1997} {ital The American Physical Society}

  15. On the Boundary between Nonlinear Jump Phenomenon and Linear Response of Hypoid Gear Dynamics

    Directory of Open Access Journals (Sweden)

    Jun Wang

    2011-01-01

    Full Text Available A nonlinear time-varying (NLTV dynamic model of a hypoid gear pair system with time-dependent mesh point, line-of-action vector, mesh stiffness, mesh damping, and backlash nonlinearity is formulated to analyze the transitional phase between nonlinear jump phenomenon and linear response. It is found that the classical jump discontinuity will occur if the dynamic mesh force exceeds the mean value of tooth mesh force. On the other hand, the propensity for the gear response to jump disappears when the dynamic mesh force is lower than the mean mesh force. Furthermore, the dynamic analysis is able to distinguish the specific tooth impact types from analyzing the behaviors of the dynamic mesh force. The proposed theory is general and also applicable to high-speed spur, helical and spiral bevel gears even though those types of gears are not the primary focus of this paper.

  16. Non-linear modeling of the plasma response to RMPs in ASDEX Upgrade

    Science.gov (United States)

    Orain, F.; Hölzl, M.; Viezzer, E.; Dunne, M.; Bécoulet, M.; Cahyna, P.; Huijsmans, G. T. A.; Morales, J.; Willensdorfer, M.; Suttrop, W.; Kirk, A.; Pamela, S.; Günter, S.; Lackner, K.; Strumberger, E.; Lessig, A.; the ASDEX Upgrade Team; the EUROfusion MST1 Team

    2017-02-01

    The plasma response to resonant magnetic perturbations (RMPs) in ASDEX Upgrade is modeled with the non-linear resistive MHD code JOREK, using input profiles that match those of the experiments as closely as possible. The RMP configuration for which edge localized modes are best mitigated in experiments is related to the largest edge kink response observed near the X-point in modeling. On the edge resonant surfaces q  =  m/n, the coupling between the kink component (m  >  nq) and the m resonant component is found to induce the amplification of the resonant magnetic perturbation. The ergodicity and the 3D-displacement near the X-point induced by the resonant amplification can only partly explain the density pumpout observed in experiments.

  17. A high-order finite-difference linear seakeeping solver tool for calculation of added resistance in waves

    DEFF Research Database (Denmark)

    Amini Afshar, Mostafa; Bingham, Harry B.; Read, Robert

    During recent years a computational strategy has been developed at the Technical University of Denmark for numerical simulation of water wave problems based on the high-order nite-dierence method, [2],[4]. These methods exhibit a linear scaling of the computational eort as the number of grid points...... on both near-eld and far-eld methods. The solver has been written inside a C++ library known as Overture [3], which can be used to solve partial dierential equations on overlapping grids based on the high-order nite-dierence method. The resulting code is able to solve, in the time domain, the linearised...... potential ow forward-speed hydrodynamic problems; namely the steady, radiation and diraction problems. The near-eld formulation of the wave drift force has also been implemented, and development is under way to include far-eld methods. This paper presents validation results based on analytical solutions...

  18. Optimal representation of the bath response function & fast calculation of influence functional coefficients in open quantum systems with BATHFIT 1

    CERN Document Server

    Dattani, Nikesh S; Pollock, Felix A

    2012-01-01

    Today's most popular techniques for accurately calculating the dynamics of the reduced density operator in an open quantum system, either require, or gain great computational benefits, from representing the bath response function a(t) in the form a(t)={\\Sigma}_k^K p_k e^{O_k t} . For some of these techniques, the number of terms in the series K plays the lead role in the computational cost of the calculation, and is therefore often a limiting factor in simulating open quantum system dynamics. We present an open source MATLAB program called BATHFIT 1, whose input is any spectral distribution functions J(w) or bath response function, and whose output attempts to be the set of parameters {p_k,w_k}_k=1^K such that for a given value of K, the series {\\Sigma}_k^k p_k e^{O_k t} is as close as possible to a(t). This should allow the user to represent a(t) as accurately as possible with as few parameters as possible. The program executes non-linear least squares fitting, and for a very wide variety of spectral distrib...

  19. Theoretical Calculation of a Focused Acoustic Field from a Linear Phased Array on a Concave Cylindrical Transducer

    Institute of Scientific and Technical Information of China (English)

    YU Li-Li; SHOU Wen-De; HUI Chun

    2011-01-01

    A new linear phased array on a concave cylindrical transducer is designed for meeting the specific requirements of applications for interstitial thermal ablation. Using the array, a focal line can be generated rapidly and the focal position can be adjusted in the proper range without the use of complex mechanical structures. The focused acoustic Reid distributions in the axial, radial and azimuthal directions of the transducer are investigated theoretically by numerical simulation. Effects of the focal distance, steering angle, element arc-width, arc-space between adjacent elements and number of elements on the acoustic field are also thoroughly studied. Many important results are obtained.%A new linear phased array on a concave cylindrical transducer is designed for meeting the specific requirements of applications for interstitial thermal ablation.Using the array,a focal line can be generated rapidly and the focal position can be adjusted in the proper range without the use of complex mechanical structures.The focused acoustic field distributions in the axial,radial and azimuthal directions of the transducer are investigated theoretically by numerical simulation.Effects of the focai distance,steering angle,element arc-width,arc-space between adjacent elements and number of elements on the acoustic field are also thoroughly studied.Many important results are obtained.Interstitial thermal ablation is a promising technique for treating tumors that are both nonresectable and difficult to reach with extracorporeal therapy.[1,2] In this method,a small transducer is brought into contact with the targeted region and emits a highintensity acoustic wave;the interaction between the wave and the tissues causes a strong heating effect that induces the thermal coagulation and necrosis of the target.[3

  20. Linear response, fluctuation-dissipation, and finite-system-size effects in superdiffusion.

    Science.gov (United States)

    Godec, Aljaž; Metzler, Ralf

    2013-07-01

    Lévy walks (LWs) are a popular stochastic tool to model anomalous diffusion and have recently been used to describe a variety of phenomena. We study the linear response behavior of this generic model of superdiffusive LWs in finite systems to an external force field under both stationary and nonstationary conditions. These finite-size LWs are based on power-law waiting time distributions with a finite-time regularization at τ(c), such that the physical requirements are met to apply linear response theory and derive the power spectrum with the correct short frequency limit, without the introduction of artificial cutoffs. We obtain the generalized Einstein relation for both ensemble and time averages over the entire process time and determine the turnover to normal Brownian motion when the full system is explored. In particular, we obtain an exact expression for the long time diffusion constant as a function of the scaling exponent of the waiting time density and the characteristic time scale τ(c).

  1. Effects of resistivity on linear plasma responses to resonant magnetic perturbations in tokamak plasmas

    Science.gov (United States)

    Kim, Juhyung; Kim, S. S.; Jhang, Hogun

    2016-09-01

    Numerical studies are made of the effects of resistivity on linear plasma responses to resonant magnetic perturbations (RMPs) in tokamaks based on a reduced magnetohydrodynamic model. From a local two-field model, it is suggested that the ratio of the poloidal electron advection to the resistivity diffusion rate α m can be a figure of merit parameter in linear RMP penetration physics. The shielding efficiency is governed by α m , and when α m ≳ 1 , RMPs are effectively shielded. Global simulations using a four-field model [Hazeltine and Meiss, Phys. Rep. 121, 1 (1985)] show that there exists an effective threshold of the perpendicular electron flow ( Ve , ⊥ c ) beyond which RMPs cannot penetrate. Resistivity is found to determine Ve , ⊥ c which increases as resistivity becomes higher, making RMP penetration easier. At low resistivity, small Ve , ⊥ c renders the RMP penetration sensitive to ion collisionality and the change in q95. The kink response is observed to be closely related to the residual level of RMPs at rational surfaces and can be also strongly affected by resistivity.

  2. Linear-response reflection coefficient of the recorder air-jet amplifier

    CERN Document Server

    Price, John C; McKinnon, Daniel D

    2015-01-01

    In a duct-flute such as the recorder, steady-state oscillations are controlled by only two parameters, the blowing pressure and the frequency of the acoustic resonator. As in most feedback oscillators, the oscillation amplitude is determined by gain-saturation of the amplifier, and cannot be controlled independently of other parameters unless the feedback loop is opened. We attempt to open the loop by replacing the recorder body with a waveguide reflectometer: a section of transmission line with microphones, a signal source, and an absorbing termination. We measure the reflection coefficient of the head versus blowing pressure and acoustic frequency, focusing on the simplest case of linear response where saturation does not occur. Our results depend strongly on whether the mean flow from the air-jet into the transmission line is blocked or not. When it is not blocked, the amplifier displays edge-tone oscillations and linear response measurements are thwarted. When it is blocked, the air-jet is deflected somew...

  3. Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states.

    Science.gov (United States)

    Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2014-01-14

    Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.

  4. Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states

    Science.gov (United States)

    Nakatani, Naoki; Wouters, Sebastian; Van Neck, Dimitri; Chan, Garnet Kin-Lic

    2014-01-01

    Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the manifold structure of the matrix product state (MPS) ansatz, which lies at the basis of the DMRG algorithm, a way was found to construct the linear response space for general choices of the MPS gauge in terms of the tangent space vectors [J. Haegeman, J. I. Cirac, T. J. Osborne, I. Pižorn, H. Verschelde, and F. Verstraete, Phys. Rev. Lett. 107, 070601 (2011)]. These two developments led to the formulation of the Tamm-Dancoff and random phase approximations (TDA and RPA) for MPS. This work describes how these LRTs may be efficiently implemented through minor modifications of the DMRG sweep algorithm, at a computational cost which scales the same as the ground-state DMRG algorithm. In fact, the mixed canonical MPS form implicit to the DMRG sweep is essential for efficient implementation of the RPA, due to the structure of the second-order tangent space. We present ab initio DMRG-TDA results for excited states of polyenes, the water molecule, and a [2Fe-2S] iron-sulfur cluster.

  5. A Capacitor-Free, Fast Transient Response Linear Voltage Regulator In a 180nm CMOS

    DEFF Research Database (Denmark)

    Deleuran, Alexander N.; Lindbjerg, Nicklas; Pedersen, Martin K.

    2015-01-01

    A 1.8 V capacitor-free linear regulator with fast transient response based on a new topology with a fast and slow regulation loop is presented. The design has been laid out and simulated in a 0.18 µm CMOS process. The design has a low component count and is tailored for system-on-chip integration....... A current step load from 0-50 mA with a rise time of 1 µs results in an undershoot in the output voltage of 140 mV for a period of 39 ns. The regulator sources up to 50 mA current load.......A 1.8 V capacitor-free linear regulator with fast transient response based on a new topology with a fast and slow regulation loop is presented. The design has been laid out and simulated in a 0.18 µm CMOS process. The design has a low component count and is tailored for system-on-chip integration...

  6. Practical methods for dealing with 'not applicable' item responses in the AMC Linear Disability Score project

    Directory of Open Access Journals (Sweden)

    Zwinderman Aeilko H

    2004-06-01

    Full Text Available Abstract Background Whenever questionnaires are used to collect data on constructs, such as functional status or health related quality of life, it is unlikely that all respondents will respond to all items. This paper examines ways of dealing with responses in a 'not applicable' category to items included in the AMC Linear Disability Score (ALDS project item bank. Methods The data examined in this paper come from the responses of 392 respondents to 32 items and form part of the calibration sample for the ALDS item bank. The data are analysed using the one-parameter logistic item response theory model. The four practical strategies for dealing with this type of response are: cold deck imputation; hot deck imputation; treating the missing responses as if these items had never been offered to those individual patients; and using a model which takes account of the 'tendency to respond to items'. Results The item and respondent population parameter estimates were very similar for the strategies involving hot deck imputation; treating the missing responses as if these items had never been offered to those individual patients; and using a model which takes account of the 'tendency to respond to items'. The estimates obtained using the cold deck imputation method were substantially different. Conclusions The cold deck imputation method was not considered suitable for use in the ALDS item bank. The other three methods described can be usefully implemented in the ALDS item bank, depending on the purpose of the data analysis to be carried out. These three methods may be useful for other data sets examining similar constructs, when item response theory based methods are used.

  7. Practical methods for dealing with 'not applicable' item responses in the AMC Linear Disability Score project

    Science.gov (United States)

    Holman, Rebecca; Glas, Cees AW; Lindeboom, Robert; Zwinderman, Aeilko H; de Haan, Rob J

    2004-01-01

    Background Whenever questionnaires are used to collect data on constructs, such as functional status or health related quality of life, it is unlikely that all respondents will respond to all items. This paper examines ways of dealing with responses in a 'not applicable' category to items included in the AMC Linear Disability Score (ALDS) project item bank. Methods The data examined in this paper come from the responses of 392 respondents to 32 items and form part of the calibration sample for the ALDS item bank. The data are analysed using the one-parameter logistic item response theory model. The four practical strategies for dealing with this type of response are: cold deck imputation; hot deck imputation; treating the missing responses as if these items had never been offered to those individual patients; and using a model which takes account of the 'tendency to respond to items'. Results The item and respondent population parameter estimates were very similar for the strategies involving hot deck imputation; treating the missing responses as if these items had never been offered to those individual patients; and using a model which takes account of the 'tendency to respond to items'. The estimates obtained using the cold deck imputation method were substantially different. Conclusions The cold deck imputation method was not considered suitable for use in the ALDS item bank. The other three methods described can be usefully implemented in the ALDS item bank, depending on the purpose of the data analysis to be carried out. These three methods may be useful for other data sets examining similar constructs, when item response theory based methods are used. PMID:15200681

  8. Non-linear finite element analysis for prediction of seismic response of buildings considering soil-structure interaction

    Directory of Open Access Journals (Sweden)

    E. Çelebi

    2012-11-01

    Full Text Available The objective of this paper focuses primarily on the numerical approach based on two-dimensional (2-D finite element method for analysis of the seismic response of infinite soil-structure interaction (SSI system. This study is performed by a series of different scenarios that involved comprehensive parametric analyses including the effects of realistic material properties of the underlying soil on the structural response quantities. Viscous artificial boundaries, simulating the process of wave transmission along the truncated interface of the semi-infinite space, are adopted in the non-linear finite element formulation in the time domain along with Newmark's integration. The slenderness ratio of the superstructure and the local soil conditions as well as the characteristics of input excitations are important parameters for the numerical simulation in this research. The mechanical behavior of the underlying soil medium considered in this prediction model is simulated by an undrained elasto-plastic Mohr-Coulomb model under plane-strain conditions. To emphasize the important findings of this type of problems to civil engineers, systematic calculations with different controlling parameters are accomplished to evaluate directly the structural response of the vibrating soil-structure system. When the underlying soil becomes stiffer, the frequency content of the seismic motion has a major role in altering the seismic response. The sudden increase of the dynamic response is more pronounced for resonance case, when the frequency content of the seismic ground motion is close to that of the SSI system. The SSI effects under different seismic inputs are different for all considered soil conditions and structural types.

  9. Linear, Star, and Comb Oxidation-Responsive Polymers: Effect of Branching Degree and Topology on Aggregation and Responsiveness.

    Science.gov (United States)

    d'Arcy, Richard; Gennari, Arianna; Donno, Roberto; Tirelli, Nicola

    2016-12-01

    Families of amphiphilic oxidation-responsive polymers (poly(ethylene glycol)-polysulfides) with different architectures (linear, 4, 6, and 8-armed stars and 10, 15, and 20-armed combs) and compositions (variable ethylene sulfide/propylene sulfide ratio) are prepared. In water, all the polymers assemble in spherical micelles, with critical micellar concentrations <0.01 mg mL(-1) for all the branched polymers. Triple-detection gel permeation chromatography (GPC) and asymmetric field flow fractionation (AFFF) with dynamic and static light scattering detection, respectively, show an increasing compaction of the polymeric coil and a strong reduction of the aggregation number with increasing degree of branching. The key finding of this study is that the kinetics of the oxidative response sharply depend on the branching; in particular, it is highlighted that the degree of branching influences the lag time before a response can be observed rather than the speed of the response itself, a phenomenon that is attributed to a branching-dependent solubility of the oxidant in the polysulfide matrix.

  10. A Fresh Look at Linear Ordinary Differential Equations with Constant Coefficients. Revisiting the Impulsive Response Method Using Factorization

    Science.gov (United States)

    Camporesi, Roberto

    2016-01-01

    We present an approach to the impulsive response method for solving linear constant-coefficient ordinary differential equations of any order based on the factorization of the differential operator. The approach is elementary, we only assume a basic knowledge of calculus and linear algebra. In particular, we avoid the use of distribution theory, as…

  11. The vestibular evoked response to linear, alternating, acceleration pulses without acoustic masking as a parameter of vestibular function

    NARCIS (Netherlands)

    Oei, MLYM; Segenhout, JM; Wit, HP; Albers, FWJ

    In this study, short latency vestibular evoked potentials (VsEPs) were recorded in five guinea pigs in response to alternating linear acceleration pulses with and without acoustic masking. A steel bolt was implanted in the skull and coupled to a shaker. Linear acceleration pulses (n = 400) in

  12. The vestibular evoked response to linear, alternating, acceleration pulses without acoustic masking as a parameter of vestibular function

    NARCIS (Netherlands)

    Oei, MLYM; Segenhout, JM; Wit, HP; Albers, FWJ

    2001-01-01

    In this study, short latency vestibular evoked potentials (VsEPs) were recorded in five guinea pigs in response to alternating linear acceleration pulses with and without acoustic masking. A steel bolt was implanted in the skull and coupled to a shaker. Linear acceleration pulses (n = 400) in upward

  13. Fully relativistic description of spin-orbit torques by means of linear response theory

    Science.gov (United States)

    Wimmer, S.; Chadova, K.; Seemann, M.; Ködderitzsch, D.; Ebert, H.

    2016-08-01

    Symmetry and magnitude of spin-orbit torques (SOT), i.e., current-induced torques on the magnetization of systems lacking inversion symmetry, are investigated in a fully relativistic linear response framework based on the Kubo formalism. By applying all space-time symmetry operations contained in the magnetic point group of a solid to the relevant response coefficient, the torkance expressed as torque-current correlation function, restrictions to the shape of the direct and inverse response tensors are obtained. These are shown to apply to the corresponding thermal analogs as well, namely the direct and inverse thermal SOT in response to a temperature gradient or heat current. Using an implementation of the Kubo-Bastin formula for the torkance into a first-principles multiple-scattering Green function framework and accounting for disorder effects via the so-called coherent potential approximation, all contributions to the SOT in pure systems, dilute as well as concentrated alloys can be treated on equal footing. This way, material specific values for all torkance tensor elements in the fcc (111) trilayer alloy system Pt| FexCo1 -x|Cu are obtained over a wide concentration range and discussed in comparison to results for electrical and spin conductivity, as well as to previous work—in particular concerning symmetry with respect to magnetization reversal and the nature of the various contributions.

  14. One-dimensional linear calculation of the heat flux from infrared and thermocouple measurements at Jet tokamak; Calcul 1D lineaire du flux de chaleur par inversion des mesures de temperatures infrarouges et des thermocouples du Tokamak Jet

    Energy Technology Data Exchange (ETDEWEB)

    Poyet, M

    2005-07-01

    Our work is dedicated to the assessment of the heat released in the Jet tokamak divertor tiles. We have performed the computation of the heat flux from temperature data collected by thermo-couples through a 1 dimensional linear model. This method has implied solving an inverse problem whose matrix is singular, we have succeeded in using Tikhonov's regularization technique. Then we have compared these values of the heat flux with those deduced from infra-red measurements. Infra-red measurements are impaired by the deposition of particles on the surface. Both methods give unrealistic negative values at the end of the plasma discharge. The use of a non-linear 1-dimensional model that would allow the diffusion coefficient to vary is expected to improve the calculation. (A.C.)

  15. Alanine aminotransferase and risk of the metabolic syndrome: a linear dose-response relationship.

    Directory of Open Access Journals (Sweden)

    Setor K Kunutsor

    Full Text Available BACKGROUND: Elevated baseline circulating alanine aminotransferase (ALT level has been demonstrated to be associated with an increased risk of the metabolic syndrome (MetS, but the nature of the dose-response relationship is uncertain. METHODS: We performed a systematic review and meta-analysis of published prospective cohort studies to characterize in detail the nature of the dose-response relationship between baseline ALT level and risk of incident MetS in the general population. Relevant studies were identified in a literature search of MEDLINE, EMBASE, and Web of Science up to December 2013. Prospective studies in which investigators reported relative risks (RRs of MetS for 3 or more categories of ALT levels were eligible. A potential nonlinear relationship between ALT levels and MetS was examined using restricted cubic splines. RESULTS: Of the 489 studies reviewed, relevant data were available on 29,815 non-overlapping participants comprising 2,125 incident MetS events from five prospective cohort studies. There was evidence of a linear association (P for nonlinearity=0.38 between ALT level and risk of MetS, characterised by a graded increase in MetS risk at ALT levels 6-40 U/L. The risk of MetS increased by 14% for every 5 U/L increment in circulating ALT level (95% CI: 12-17%. Evidence was lacking of heterogeneity and publication bias among the contributing studies. CONCLUSIONS: Baseline ALT level is associated with risk of the MetS in a linear dose-response manner. Studies are needed to determine whether the association represents a causal relationship.

  16. The dose-response relationship for cardiovascular disease is not necessarily linear.

    Science.gov (United States)

    Schneider, Uwe; Ernst, Marina; Hartmann, Matthias

    2017-04-27

    The probability for a complication after radiotherapy is usually a function of dose and volume in the organ or tissue of interest. In most epidemiological studies the risk for a complication is stratified in terms of dose, but not irradiated volume. We show that the obtained risk cannot generally be applied to radiotherapy patients.The epidemiological data of Darby et al. (N Engl J Med 368:2527, 2013) who found a linear relationship between the excess relative risk of major coronary events as function of mean heart dose in patients treated with tangential breast irradiation are analyzed. We have used the relative seriality model for a partly irradiated heart ("a lot to a little") which models radiation therapy using two tangential fields. The relative seriality model was then used to predict NTCP of cardiovascular disease for a homogenously irradiated heart ("a little to a lot"). The relative seriality model was fitted to the data of Darby et al. (N Engl J Med 368:2527, 2013) for tangential breast irradiation. For the situation "a little to a lot" it was found that the dose-response relationship is sigmoidal and contradicts the findings of Darby et al. (N Engl J Med 368:2527, 2013). It was shown in this work that epidemiological studies which predict a linear dose-response relationship for cardiovascular disease can be reproduced by bio-physical models for normal tissue complication. For irradiation situations which were not included in the epidemiological studies, e.g. a homogenous irradiation of the heart ("a little to a lot") the dose-response curve can be different. This could have consequences whether or not IMRT should be used for treating breast cancer. We believe that the results of epidemiological studies should not be generally used to predict normal tissue complications. It is better to use such data to optimize bio-physical models which can then be applied (with caution) to general treatment situations.

  17. The influence of drug kinetics in blood on the calculation of oral bioavailability in linear pharmacokinetics: the traditional equation may considerably overestimate the true value.

    Science.gov (United States)

    Berezhkovskiy, Leonid M

    2006-04-01

    A common calculation of oral bioavailability is based on the comparison of the areas under the concentration-time curves after intravenous and oral drug administration. It does not take into account that after the oral dosing a drug enters the systemic circulation in different states, that is, as free fraction, protein bound and partitioned into blood cells, and plasma lipids, while after intravenous input it is introduced into the systemic circulation only as a free fraction. Consideration of this difference leads to a novel equation for the oral bioavailability. In general, the traditional calculation overestimates the oral bioavailability. For a widely applied model of a linear pharmacokinetic system with central (plasma) drug elimination it is shown that the traditional calculation of the oral bioavailability could substantially overestimate the true value. If the existence of an immediate equilibrium between different drug fractions in blood is assumed, the obtained equation becomes identical to the traditional one. Thus the deviation of oral bioavailability from the value given by a common calculation appears to be a kinetic phenomenon. The difference could be significant for the drugs with the rate constant of elimination from plasma of the same order of magnitude or greater than the dissociation rate constant of drug-protein complexes, or the off-rate constant of partitioning from the blood cells, if the blood concentration profiles were used to calculate the oral bioavailability.

  18. Theoretical study and calculation of the response of a fast neutron dosemeter based on track detection

    Energy Technology Data Exchange (ETDEWEB)

    Decossas, J.L.; Vareille, J.C.; Moliton, J.P.; Teyssier, J.L. (Limoges Univ., 87 (France). Lab. d' Electronique des Polymeres sous Faisceaux Ioniques)

    1983-01-01

    A fast neutron dosemeter is generally composed of a radiator in which n-p elastic scattering occurs and a detector which registers protons. A theoretical study, and the calculation (FORTRAN program) of the response of such a dosemeter is presented involving two steps: 1) The proton flux emerging from a thick radiator on which monoenergetic neutrons are normally incident is studied. This is characterised by its energy spectrum depending on the neutron energy and on the radiator thickness. 2) Proton detection being achieved with a solid state nuclear track detector whose performance is known, the number of registered tracks are calculated. The dosemeter sensitivity (tracks cm/sup -2/. Sv/sup -1/) is deduced. Then, the calculations show that it is possible to optimise the radiator thickness to obtain the smallest variation in sensitivity with neutron energy. The theoretical results are in good agreement with the experimental ones found in the literature.

  19. Full potential linearized augmented plane wave calculations of structural and electronic properties of GeC, SnC and GeSn

    Energy Technology Data Exchange (ETDEWEB)

    Khenata, R.; Baltache, H.; Sahnoun, M.; Driz, M.; Rerat, M.; Abbar, B

    2003-08-01

    A theoretical study of structural and electronic properties of GeC, SnC and GeSn is presented using the full potential linearized augmented plane wave method. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. Results are given for lattice constant, bulk modulus and its pressure derivative in both zinc-blende and rocksalt structures. Band structure, density of states and band gap pressure coefficients in zinc-blende structure are also given. The results are compared with previous calculations and with experimental measurements.

  20. Cancer risk assessment: Optimizing human health through linear dose-response models.

    Science.gov (United States)

    Calabrese, Edward J; Shamoun, Dima Yazji; Hanekamp, Jaap C

    2015-07-01

    This paper proposes that generic cancer risk assessments be based on the integration of the Linear Non-Threshold (LNT) and hormetic dose-responses since optimal hormetic beneficial responses are estimated to occur at the dose associated with a 10(-4) risk level based on the use of a LNT model as applied to animal cancer studies. The adoption of the 10(-4) risk estimate provides a theoretical and practical integration of two competing risk assessment models whose predictions cannot be validated in human population studies or with standard chronic animal bioassay data. This model-integration reveals both substantial protection of the population from cancer effects (i.e. functional utility of the LNT model) while offering the possibility of significant reductions in cancer incidence should the hormetic dose-response model predictions be correct. The dose yielding the 10(-4) cancer risk therefore yields the optimized toxicologically based "regulatory sweet spot". Copyright © 2015 Elsevier Ltd. All rights reserved.

  1. Indoor calibration of Sky Quality Meters: Linearity, spectral responsivity and uncertainty analysis

    Science.gov (United States)

    Pravettoni, M.; Strepparava, D.; Cereghetti, N.; Klett, S.; Andretta, M.; Steiger, M.

    2016-09-01

    The indoor calibration of brightness sensors requires extremely low values of irradiance in the most accurate and reproducible way. In this work the testing equipment of an ISO 17025 accredited laboratory for electrical testing, qualification and type approval of solar photovoltaic modules was modified in order to test the linearity of the instruments from few mW/cm2 down to fractions of nW/cm2, corresponding to levels of simulated brightness from 6 to 19 mag/arcsec2. Sixteen Sky Quality Meter (SQM) produced by Unihedron, a Canadian manufacturer, were tested, also assessing the impact of the ageing of their protective glasses on the calibration coefficients and the drift of the instruments. The instruments are in operation on measurement points and observatories at different sites and altitudes in Southern Switzerland, within the framework of OASI, the Environmental Observatory of Southern Switzerland. The authors present the results of the calibration campaign: linearity; brightness calibration, with and without protective glasses; transmittance measurement of the glasses; and spectral responsivity of the devices. A detailed uncertainty analysis is also provided, according to the ISO 17025 standard.

  2. Non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements

    Science.gov (United States)

    Ghosez, Philippe

    2006-03-01

    The non-linear response of infinite periodic solids to homogenous electric fields and cooperative atomic displacements will be discussed in the framework of density functional perturbation theory. The approach is based on the “2n + 1” theorem applied to an electric field dependent energy functional. We will focus on the non-linear optical susceptibilities, Raman scattering efficiencies and electrooptic coefficients. Different formulations of third-order energy derivatives will be examined and their convergence with respect to the k-point sampling will be discussed. The method will be applied to conventional semiconductors and to ferroelectric oxides. In the latter case, we will also describe how the first- principles results can be combined to an effective Hamiltonian approach in order to provide access to the temperature dependence of the optical properties. This work was done in collabration with M. Veithen and X. Gonze and was supported by the VolkwagenStiftung, FNRS-Belgium and the FAME-NoE.

  3. Global hybrids from the semiclassical atom theory satisfying the local density linear response

    CERN Document Server

    Fabiano, E; Cortona, P; Della Sala, F

    2015-01-01

    We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\\% o...

  4. A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory.

    Science.gov (United States)

    Maurer, Marina; Ochsenfeld, Christian

    2013-05-07

    An atomic-orbital (AO) based formulation for calculating nuclear magnetic resonance chemical shieldings at the second-order Møller-Plesset perturbation theory level is introduced, which provides a basis for reducing the scaling of the computational effort with the molecular size from the fifth power to linear and for a specific nucleus to sublinear. The latter sublinear scaling in the rate-determining steps becomes possible by avoiding global perturbations with respect to the magnetic field and by solving for quantities that involve the local nuclear magnetic spin perturbation instead. For avoiding the calculation of the second-order perturbed density matrix, we extend our AO-based reformulation of the Z-vector method within a density matrix-based scheme. Our pilot implementation illustrates the fast convergence with respect to the required number of Laplace points and the asymptotic scaling behavior in the rate-determining steps.

  5. Quantum Kramers model: Corrections to the linear response theory for continuous bath spectrum

    Science.gov (United States)

    Rips, Ilya

    2017-01-01

    Decay of the metastable state is analyzed within the quantum Kramers model in the weak-to-intermediate dissipation regime. The decay kinetics in this regime is determined by energy exchange between the unstable mode and the stable modes of thermal bath. In our previous paper [Phys. Rev. A 42, 4427 (1990), 10.1103/PhysRevA.42.4427], Grabert's perturbative approach to well dynamics in the case of the discrete bath [Phys. Rev. Lett. 61, 1683 (1988), 10.1103/PhysRevLett.61.1683] has been extended to account for the second order terms in the classical equations of motion (EOM) for the stable modes. Account of the secular terms reduces EOM for the stable modes to those of the forced oscillator with the time-dependent frequency (TDF oscillator). Analytic expression for the characteristic function of energy loss of the unstable mode has been derived in terms of the generating function of the transition probabilities for the quantum forced TDF oscillator. In this paper, the approach is further developed and applied to the case of the continuous frequency spectrum of the bath. The spectral density functions of the bath of stable modes are expressed in terms of the dissipative properties (the friction function) of the original bath. They simplify considerably for the one-dimensional systems, when the density of phonon states is constant. Explicit expressions for the fourth order corrections to the linear response theory result for the characteristic function of the energy loss and its cumulants are obtained for the particular case of the cubic potential with Ohmic (Markovian) dissipation. The range of validity of the perturbative approach in this case is determined (γ /ωbrate for the quantum and for the classical Kramers models. Results for the classical escape rate are in very good agreement with the numerical simulations for high barriers. The results can serve as an additional proof of the robustness and accuracy of the linear response theory.

  6. Testing For The Linearity of Responses To Multiple Anthropogenic Climate Forcings

    Science.gov (United States)

    Forest, C. E.; Stone, P. H.; Sokolov, A. P.

    To test whether climate forcings are additive, we compare climate model simulations in which anthropogenic forcings are applied individually and in combination. Tests are performed with different values for climate system properties (climate sensitivity and rate of heat uptake by the deep ocean) as well as for different strengths of the net aerosol forcing, thereby testing for the dependence of linearity on these properties. The MIT 2D Land-Ocean Climate Model used in this study consists of a zonally aver- aged statistical-dynamical atmospheric model coupled to a mixed-layer Q-flux ocean model, with heat anomalies diffused into the deep ocean. Following our previous stud- ies, the anthropogenic forcings are the changes in concentrations of greenhouse gases (1860-1995), sulfate aerosol (1860-1995), and stratospheric and tropospheric ozone (1979-1995). The sulfate aerosol forcing is applied as a surface albedo change. For an aerosol forcing of -1.0 W/m2 and an effective ocean diffusitivity of 2.5 cm2/s, the nonlinearity of the response of global-mean surface temperatures to the combined forcing shows a strong dependence on climate sensitivity. The fractional change in decadal averages ([(TG + TS + TO) - TGSO]/TGSO) for the 1986-1995 period compared to pre-industrial times are 0.43, 0.90, and 1.08 with climate sensitiv- ities of 3.0, 4.5, and 6.2 C, respectively. The values of TGSO for these three cases o are 0.52, 0.62, and 0.76 C. The dependence of linearity on climate system properties, o the role of climate system feedbacks, and the implications for the detection of climate system's response to individual forcings will be presented. Details of the model and forcings can be found at http://web.mit.edu/globalchange/www/.

  7. Calibration of the linear response range of x-ray imaging plates and their reader based on image grayscale values

    Science.gov (United States)

    Ren, Kuan; Xu, Tao; Zheng, Jianhua; Dong, Jianjun; Wei, Minxi; Li, Chaoguang; Cao, Zhurong; Du, Huabing; Yan, Ji; Yang, Guohong; Yi, Rongqing; Zhang, Jiyan; Huang, Tianxuan; Liu, Shenye; Wang, Feng; Yang, Zhiwen; Li, Jin; Chen, Yaohua; Lan, Ke; Ren, Guoli; Liu, Jie; Ding, Yongkun; Jiang, Shaoen

    2017-08-01

    X-ray imaging plates are one of the most important X-ray imaging detectors and are widely used in inertial-confinement fusion experiments. However, their linear response range, which is the foundation of their quantitative data analysis, has not been sufficiently deeply investigated. In this work, we develop an X-ray fluorescer calibration system and carefully explore the linear response range of X-ray imaging plates. For the first time, nearly the entire grayscale range of the X-ray imaging plate linear response—7819-64 879 in the range of 0-65 535—has been observed. Further, we discuss the uncertainties involved in the calibration process. This work demonstrates the excellent linear response qualities of X-ray imaging plates and provides a significant foundation for expanding their quantitative applied range.

  8. Calculations of the response of shielded detectors to gamma rays at MeV-range energies

    Energy Technology Data Exchange (ETDEWEB)

    R. C. Byrd

    2000-03-01

    Nuclear instruments designed to detect gamma rays at energies from 0.1 to 10 MeV respond primarily to the electrons produced by gamma-ray scattering and absorption in either the instrument itself or in the surrounding materials. Although tabulated attenuation coefficients are very useful for estimating macroscopic quantities such as bulk energy depositions, such quantities are averages over several different phenomena at the microscopic level. For detectors with active elements that are thin compared with an electron range, the competing effects of inscattering and outscattering result in complicated responses, as evidenced by the strong energy dependence of the resulting pulse-height spectra. Thus, for some applications the macroscopic averages are entirely sufficient, but for others a full microscopic analysis is needed. The author first reviews the literature on the responses of several types of detectors to gamma rays at energies below 10 MeV, and then they use a series of simple Monte Carlo calculations to illustrate the important physics issues. These simple calculations are followed by thorough studies of the energy and angle responses of two proposed instruments, including their responses to instantaneous pulses of large numbers of simultaneous incident photons.

  9. Detector response calculated with libamtrack compared with data for different solid state detectors

    DEFF Research Database (Denmark)

    Herrmann, Rochus; Greilich, Steffen; Grzanka, Leszek;

    with Monte Carlo particle transport codes such as FLUKA, Geant4 or SHIELD-HIT, LIBAMTRACK can be used for predictive dose-response calculations of detectors irradiated with ion beams, even for mixed radiation fields. Here, we compare the relative effectiveness (RE) calculated using LIBAMTRACK for alanine....... Greilich et al. “Amorphous track models: A numerical comparison study”, Radiat. Meas., in press; doi:10.1016/j.radmeas.2010.05.039 [3] Palmans H. “Effect of alanine energy response and phantom materials on depth dose measurements in ocular proton beams.”, Technol Cancer Res Treat.;2:6;579-86;(2003) [4......] Olsen K.J. and Hansen J.W, “The response of the alanine dosemeter to low energy protons and high energy heavy charged particles.”, Radiat Prot Dosimetry 31(1-4):81-84;(1990) [5] Waligórski, M.P.R. et al., “The response of the alanine detector after charged-particle and neutron irradiations”, Appl Radiat...

  10. MARIOLA: A model for calculating the response of mediterranean bush ecosystem to climatic variations

    Energy Technology Data Exchange (ETDEWEB)

    Uso-Domenech, J.L.; Ramo, M.P. [Department of Mathematics, Campus de Penyeta Roja, University Jaume I, Castellon (Spain); Villacampa-Esteve, Y. [Department of Analysis and Applied Mathematics, University of Alicante (Spain); Stuebing-Martinez, G. [Department of Botany, University of Valencia (Spain); Karjalainen, T. [Faculty of Forestry, University of Joensuu (Finland)

    1995-07-01

    The paper summarizes the bush ecosystem model developed for assessing the effects of climatic change on the behaviour of mediterranean bushes assuming that temperature, humidity and rain-fall are the basic dimensions of the niche occupied by shrub species. In this context, changes in the monthly weather pattern serve only to outline the growth conditions due to the nonlinearity of response of shrubs to climatic factors. The plant-soil-atmosphere system is described by means of ordinary non-linear differential equations for the state variables: green biomass, woody biomass, the residues of green and woody biomasses, faecal detritus of mammals on the soil, and the total organic matter of the soil. The behaviour of the flow variables is described by means of equations obtained from non-linear multiple regressions from the state variables and the input variables. The model has been applied with success to the behaviour of Cistus albidus in two zones of the Province of Alicante (Spain). The data base for the parametrical locations (zone 1) and validation (zone 2) is based upon measurements taken weekly over a 2-year period. The model is used to simulate the response of this shrub to a decreasing tendency in precipitation combined with a simultaneous rise in temperature. A period of 10 years is simulated and it is observed that plants with woody biomass smaller than 85 g die between the first and the third month and other plants` biomass decreases during this period, and strongly thereafter

  11. Studies of cyclization reactions of linear cumulenes and heterocumulenes using the neutralization-reionization procedure and/or ab initio calculations.

    Science.gov (United States)

    Wang, Tianfang; Bowie, John H

    2011-01-01

    A number of linear cumulenes and heterocumulenes have been made by charge stripping of anions of known bond connectivity in the source of a mass spectrometer. Some of these reactive molecules have been identified in interstellar molecular clouds. The structures of these neutrals may be investigated by reionization to a decomposing positive ion [the neutralization-reionization technique ((-)NR(+))], and/or by ab initio calculations. Energized linear cumulenes and heterocumulenes may undergo cyclization to form stable cyclic isomers. To cite a selection of the examples described in this review: (i) four-atom systems CCCC and some heterocumulenes CCCX (X=B, N, Al, Si, P) involve the formation of stable four-membered ring rhombic (also called kite and fan) structures. One of the cyclic molecules, cyclo-C(3) Si, has been detected in interstellar molecular clouds, (ii) five-atom cumulene and heterocumulene systems are more complex. Linear CCCCC rearranges the carbon skeleton by forming a C substituted rhomboid system, CCCCO forms a three-membered cyclic isomer, while nitrogen containing five-atom cumulenes effect nitrile to isonitrile interconversion via three-centered cyclized intermediates, and (iii) CCCCCC and CCCCBO cyclize to give unique six-membered ring systems.

  12. On spurious detection of linear response and misuse of the fluctuation-dissipation theorem in finite time series

    Science.gov (United States)

    Gottwald, Georg A.; Wormell, J. P.; Wouters, Jeroen

    2016-09-01

    Using a sensitive statistical test we determine whether or not one can detect the breakdown of linear response given observations of deterministic dynamical systems. A goodness-of-fit statistics is developed for a linear statistical model of the observations, based on results for central limit theorems for deterministic dynamical systems, and used to detect linear response breakdown. We apply the method to discrete maps which do not obey linear response and show that the successful detection of breakdown depends on the length of the time series, the magnitude of the perturbation and on the choice of the observable. We find that in order to reliably reject the assumption of linear response for typical observables sufficiently large data sets are needed. Even for simple systems such as the logistic map, one needs of the order of 106 observations to reliably detect the breakdown with a confidence level of 95 %; if less observations are available one may be falsely led to conclude that linear response theory is valid. The amount of data required is larger the smaller the applied perturbation. For judiciously chosen observables the necessary amount of data can be drastically reduced, but requires detailed a priori knowledge about the invariant measure which is typically not available for complex dynamical systems. Furthermore we explore the use of the fluctuation-dissipation theorem (FDT) in cases with limited data length or coarse-graining of observations. The FDT, if applied naively to a system without linear response, is shown to be very sensitive to the details of the sampling method, resulting in erroneous predictions of the response.

  13. On the linear response and scattering of an interacting molecule-metal system

    Energy Technology Data Exchange (ETDEWEB)

    Masiello, David J.; Schatz, George C.

    2010-01-01

    A many-body Green’s function approach to the microscopic theory of plasmon-enhanced spectroscopy is presented within the context of localized surface-plasmon resonancespectroscopy and applied to investigate the coupling between quantum-molecular and classical-plasmonic resonances in monolayer-coated silver nanoparticles. Electronic propagators or Green’s functions, accounting for the repeated polarizationinteraction between a single molecule and its image in a nearby nanoscale metal, are explicitly computed and used to construct the linear-response properties of the combined molecule-metal system to an external electromagnetic perturbation. Shifting and finite lifetime of states appear rigorously and automatically within our approach and reveal an intricate coupling between molecule and metal not fully described by previous theories. Self-consistent incorporation of this quantum-molecular response into the continuum-electromagnetic scattering of the molecule-metal target is exploited to compute the localized surface-plasmon resonance wavelength shift with respect to the bare metal from first principles.

  14. Modelling the non-linear response of Spanish electricity demand to temperature variations

    Energy Technology Data Exchange (ETDEWEB)

    Moral-Carcedo, J. [Universidad Autonoma de Madrid (Spain). Dpto. Analisis Economico; Vicens-Otero, J. [Universidad de Madrid (Spain). Dpto. Economia Aplicada

    2005-05-01

    The demand for electricity is a key variable because its links to economic activity and development; however, the electricity consumption also depends on other non-economic variables, notably the weather. The aim of this study is to analyse the effect of temperatures on the variability of the Spanish daily electricity demand, and especially to characterise the non-linearity of the response of demand to variations in temperature. In this article, we explore the ability of Smooth Transition (STR), Threshold Regression (TR), and Switching Regressions (SR) models, to handle both aspects. As we conclude, the use of LSTR approach offers two main advantages. First, it captures adequately the smooth response of electricity demand to temperature variations in intermediate ranges of temperatures. Second, it provides a method to analyse the validity of temperature thresholds used to build the ''cooling degree days'' (CDD) and ''heating degree days'' (HDD) variables traditionally employed in the literature. (author)

  15. Non-linear lattice response of Sm oxypnictides to hydrostatic pressure

    Science.gov (United States)

    Liarokapis, E.; Calamiotou, M.; Zhigadlo, N. D.; Katrych, S.; Karpinski, J.

    2013-10-01

    Hydrostatic pressure Raman measurements at room temperature have been carried out on the SmFeAsO (Sm1111) series of oxypnictides with various substitutions (F for O and Co for Fe) and transition temperature in order to investigate lattice modifications and their connection to doping and superconductivity. Synchrotron XRD data on some of these compounds indicated that at low doping the lattice constants vary smoothly with pressure, but with further increasing of the carrier concentration there is a deviation from the normal equation of state and these effects are related with modifications in the superconducting FeAs4 tetrahedra. The hydrostatic pressure Raman measurements indicate that the A1g mode of the rare earth atom for the superconducting compounds deviates from the linear pressure dependence at the same pressures where the XRD results show pressure-induced lattice anomalies. A similar anomaly is found for the As phonon of the same symmetry. As in cuprates, the effect is diminished in the non-superconducting compounds and it is not related with the F substitution being present in the Sm(Fe1-xCox)AsO as well. The calculated Grüneisen parameters indicate a more anharmonic phonon for the Fe atom compared with the Sm and As atoms.

  16. Electron-related linear and nonlinear optical responses in vertically coupled triangular quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Orozco, J.C. [Unidad Académica de Física. Universidad Autónoma de Zacatecas, Calzada Solidaridad esquina con Paseo la Bufa S/N, C.P. 98060. Zacatecas, Zac. (Mexico); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A., E-mail: cduque@fisica.udea.edu.co [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

    2014-11-01

    The conduction band states of GaAs-based vertically coupled double triangular quantum dots in two dimensions are investigated within the effective mass and parabolic approximation, using a diagonalization procedure to solve the corresponding Schrödinger-like equation. The effect of an externally applied static electric field is included in the calculation, and the variation of the lowest confined energy levels as a result of the change of the field strength is reported for different geometrical setups. The linear and nonlinear optical absorptions and the relative change of the refractive index, associated with the energy transition between the ground and the first excited state in the system, are studied as a function of the incident light frequency for distinct configurations of inter-dot distance and electric field intensities. The blueshift of the resonant absorption peaks is detected as a consequence of the increment in the field intensity, whereas the opposite effect is obtained from the increase of inter-dot vertical distance. It is also shown that for large enough values of the electric field there is a quenching of the optical absorption due to field-induced change of symmetry of the first excited state wavefunction, in the case of triangular dots of equal shape and size.

  17. The linear response function of an idealized atmosphere: construction using Green's functions, applications, and implications for the practical use of the fluctuation-dissipation theorem

    CERN Document Server

    Hassanzadeh, Pedram

    2015-01-01

    A linear response function (LRF) determines the mean-response of a nonlinear climate system to weak imposed forcings, and an eddy flux matrix (EFM) determines the eddy momentum and heat flux responses to mean-flow changes. Neither LRF nor EFM can be calculated from first principles due the lack of a complete theory for turbulent eddies. Here the LRF and EFM for an idealized dry atmosphere are computed by applying numerous localized weak forcings, one at a time, to a GCM with Held-Suarez physics and calculating the mean-responses. The LRF and EFM for zonally-averaged responses are then constructed using these forcings and responses through matrix inversion. Tests demonstrate that LRF and EFM are fairly accurate. Spectral analysis of the LRF shows that the most excitable dynamical mode, the neutral vector, strongly resembles the model's Annular Mode. The framework described here can be employed to compute the LRF/EFM for zonally-asymmetric responses and more complex GCMs. The potential applications of the LRF/E...

  18. Contributions of DNA repair and damage response pathways to the non-linear genotoxic responses of alkylating agents

    Science.gov (United States)

    Klapacz, Joanna; Pottenger, Lynn H.; Engelward, Bevin P.; Heinen, Christopher D.; Johnson, George E.; Clewell, Rebecca A.; Carmichael, Paul L.; Adeleye, Yeyejide; Andersen, Melvin E.

    2016-01-01

    From a risk assessment perspective, DNA-reactive agents are conventionally assumed to have genotoxic risks at all exposure levels, thus applying a linear extrapolation for low-dose responses. New approaches discussed here, including more diverse and sensitive methods for assessing DNA damage and DNA repair, strongly support the existence of measurable regions where genotoxic responses with increasing doses are insignificant relative to control. Model monofunctional alkylating agents have in vitro and in vivo datasets amenable to determination of points of departure (PoDs) for genotoxic effects. A session at the 2013 Society of Toxicology meeting provided an opportunity to survey the progress in understanding the biological basis of empirically-observed PoDs for DNA alkylating agents. Together with the literature published since, this review discusses cellular pathways activated by endogenous and exogenous alkylation DNA damage. Cells have evolved conserved processes that monitor and counteract a spontaneous steady-state level of DNA damage. The ubiquitous network of DNA repair pathways serves as the first line of defense for clearing of the DNA damage and preventing mutation. Other biological pathways discussed here that are activated by genotoxic stress include post-translational activation of cell cycle networks and transcriptional networks for apoptosis/cell death. The interactions of various DNA repair and DNA damage response pathways provide biological bases for the observed PoD behaviors seen with genotoxic compounds. Thus, after formation of DNA adducts, the activation of cellular pathways can lead to the avoidance a mutagenic outcome. The understanding of the cellular mechanisms acting within the low-dose region will serve to better characterize risks from exposures to DNA-reactive agents at environmentally-relevant concentrations. PMID:27036068

  19. A non-linear association between self-reported negative emotional response to stress and subsequent allostatic load

    DEFF Research Database (Denmark)

    Dich, Nadya; Doan, Stacey N; Kivimäki, Mika

    2014-01-01

    Previous research suggests that high levels of negative emotions may affect health. However, it is likely that the absence of an emotional response following stressful events may also be problematic. Accordingly, we investigated whether a non-linear association exists between negative emotional...... cardiovascular, metabolic and immune function biomarkers at three clinical follow-up examinations. A non-linear association between negative emotional response and allostatic load was observed: being at either extreme end of the distribution of negative emotional response increased the risk of physiological...

  20. CHARADE: A characteristic code for calculating rate-dependent shock-wave response

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, J.N.; Tonks, D.L.

    1991-01-01

    In this report we apply spatially one-dimensional methods and simple shock-tracking techniques to the solution of rate-dependent material response under flat-plate-impact conditions. This method of solution eliminates potential confusion of material dissipation with artificial dissipative effects inherent in finite-difference codes, and thus lends itself to accurate calculation of elastic-plastic deformation, shock-to-detonation transition in solid explosives, and shock-induced structural phase transformation. Equations are presented for rate-dependent thermoelastic-plastic deformation for (100) planar shock-wave propagation in materials of cubic symmetry (or higher). Specific numerical calculations are presented for polycrystalline copper using the mechanical threshold stress model of Follansbee and Kocks with transition to dislocation drag. A listing of the CHARADE (for characteristic rate dependence) code and sample input deck are given. 26 refs., 11 figs.

  1. First-principles calculation of nonlinear optical responses by Wannier interpolation

    Science.gov (United States)

    Wang, Chong; Liu, Xiaoyu; Kang, Lei; Gu, Bing-Lin; Xu, Yong; Duan, Wenhui

    2017-09-01

    Various nonlinear optical (NLO) responses, like shift current and second harmonic generation (SHG), are revealed to be closely related to topological quantities involving the Berry connection and Berry curvature. First-principles prediction of NLO responses is of great importance to fundamental research and device design, but efficient computational methods are still lacking. The main challenge is that the calculations require a very dense k -point sampling that is computationally expensive and a proper treatment of the gauge problem for topological quantities. Here we present a Wannier interpolation method for first-principles calculation of NLO responses, which overcomes the challenge. This method interpolates physical quantities accurately for any desired k point with little computational cost and constructs a smooth gauge by the perturbation theory. To demonstrate the method, we study shift current of monolayer GeS and WS2 as well as SHG of bulk GaAs, getting good agreements with previous results. We show that the traditional sum rule method converges slowly with the number of bands, whereas the perturbation way does not. Moreover, our method is easily adapted to build tight-binding models for the following theoretical investigations. Last but not least, the method is compatible with most first-principles approaches, including density functional theory and beyond. With these advantages, Wannier interpolation is a promising method for first-principles studies of NLO phenomena.

  2. Continuous-flow multi-analyte biosensor cartridge with controllable linear response range.

    Science.gov (United States)

    Frey, Olivier; Talaei, Sara; van der Wal, Peter D; Koudelka-Hep, Milena; de Rooij, Nico F

    2010-09-01

    This article presents the design and fabrication of a microfluidic biosensor cartridge for the continuous and simultaneous measurement of biologically relevant analytes in a sample solution. The biosensor principle is based on the amperometric detection of hydrogen peroxide using enzyme-modified electrodes. The low-integrated and disposable cartridge is fabricated in PDMS and SU-8 by rapid prototyping. The device is designed in such a way that it addresses two major challenges of biosensors using microfluidics approaches. Firstly, the enzymatic membrane is deposited on top of the platinum electrodes via a microfluidic deposition channel from outside the cartridge. This decouples the membrane deposition from the cartridge fabrication and enables the user to decide when and with what mixture he wants to modify the electrode. Secondly, by using laminar sheath-flow of the sample and a buffer solution, a dynamic diffusion layer is created. The analyte has to diffuse through the buffer solution layer before it can reach the immobilized enzyme membrane on the electrode. Controlling of the thickness of the diffusion layer by variation of the flow-rate of the two layers enables the user to adjust the sensitivity and the linear region of the sensor. The point where the buffer and sample stream join proved critical in creating the laminar sheath-flow. Results of computational simulations considering fluid dynamics and diffusion are presented. The consistency of the device was investigated through detection of glucose and lactate and are in accordance with the CFD simulations. A sensitivity of 157+/-28 nA/mM for the glucose sensor and 79+/-12 nA/mM for the lactate sensor was obtained. The linear response range of these biosensors could be increased from initially 2 mM up to 15 mM with a limit of detection of 0.2 mM.

  3. Non-linear CO2 flux response to seven years of experimentally induced permafrost thaw.

    Science.gov (United States)

    Mauritz, Marguerite; Bracho, Rosvel; Celis, Gerardo; Hutchings, Jack; Natali, Susan M; Pegoraro, Elaine; Salmon, Verity G; Schädel, Christina; Webb, Elizabeth E; Schuur, Edward A G

    2017-02-16

    Rapid Arctic warming is expected to increase global greenhouse gas concentrations as permafrost thaw exposes immense stores of frozen carbon (C) to microbial decomposition. Permafrost thaw also stimulates plant growth, which could offset C loss. Using data from seven years of experimental Air and Soil warming in moist acidic tundra, we show that Soil warming had a much stronger effect on CO2 flux than Air warming. Soil warming caused rapid permafrost thaw and increased ecosystem respiration (Reco), gross primary productivity (GPP), and net summer CO2 storage (NEE). Over seven years Reco, GPP, and NEE also increased in Control (i.e., ambient plots), but this change could be explained by slow thaw in Control areas. In the initial stages of thaw, Reco , GPP, and NEE increased linearly with thaw across all treatments, despite different rates of thaw. As thaw in Soil warming continued to increase linearly, ground surface subsidence created saturated micro-sites, and suppressed Reco , GPP, and NEE. However Reco and GPP remained high in areas with large Eriophorum vaginatum biomass. In general NEE increased with thaw, but was more strongly correlated with plant biomass than thaw, indicating that higher Reco in deeply thawed areas during summer months was balanced by GPP. Summer CO2 flux across treatments fit a single quadratic relationship that captured the functional response of CO2 flux to thaw, water table depth, and plant biomass. These results demonstrate the importance of indirect thaw effects on CO2 flux: plant growth and water table dynamics. Non-summer Reco models estimated that the area was an annual CO2 source during all years of observation. Non-summer CO2 loss in warmer, more deeply thawed soils exceeded the increases in summer GPP, and thawed tundra was a net annual CO2 source. This article is protected by copyright. All rights reserved.

  4. Reappraisal of nuclear quadrupole moments of atomic halogens via relativistic coupled cluster linear response theory for the ionization process.

    Science.gov (United States)

    Chaudhuri, Rajat K; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha

    2013-11-27

    The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of (35)Cl, (79)Br, and (127)I nuclei. The EFGs resulting from these calculations are combined with experimental nuclear quadrupole coupling constants (NQCC) to determine the nuclear quadrupole moments (NQM), Q of the halide nuclei. Our estimated NQMs [(35)Cl = -81.12 mb, (79)Br = 307.98 mb, and (127)I = -688.22 mb] agree well with the new atomic values [(35)Cl = -81.1(1.2), (79)Br = 302(5), and (127)I = -680(10) mb] obtained via Fock space multireference coupled cluster method with the Dirac-Coulomb-Breit Hamiltonian. Although our estimated Q((79)Br) value deviates from the accepted reference value of 313(3) mb, it agrees well with the recently recommended value, Q((79)Br) = 308.7(20) mb. Good agreement with current reference data indicates the accuracy of the proposed value for these halogen nuclei and lends credence to the results obtained via CCLRT approach. The electron affinities yielded by this method with no extra cost are also in good agreement with experimental values, which bolster our belief that the NQMs values for halogen nuclei derived here are reliable.

  5. Gauge-invariant theories of linear response for strongly correlated superconductors

    Science.gov (United States)

    Boyack, Rufus; Anderson, Brandon M.; Wu, Chien-Te; Levin, K.

    2016-09-01

    We present a diagrammatic theory for determining consistent electromagnetic response functions in strongly correlated fermionic superfluids. While a gauge-invariant electromagnetic response is well understood at the BCS level, a treatment of correlations beyond BCS theory requires extending this theoretical formalism. The challenge in such systems is to maintain gauge invariance, while simultaneously incorporating additional self-energy terms arising from strong correlation effects. Central to our approach is the application of the Ward-Takahashi identity, which introduces collective mode contributions in the response functions and guarantees that the f -sum rule is satisfied. We outline a powerful method, which determines these collective modes in the presence of correlation effects and in a manner compatible with gauge invariance. Since this method is based on fundamental aspects of quantum field theory, the underlying principles are broadly applicable to strongly correlated superfluids. As an illustration of the technique, we apply it to a simple class of theoretical models that contain a frequency-independent order parameter. These models include BCS-BEC crossover theories of the ultracold Fermi gases, along with models specifically associated with the high-Tc cuprates. Finally, as an alternative approach, we contrast with the path integral formalism. Here, the calculation of gauge-invariant response appears more straightforward. However, the collective modes introduced are those of strict BCS theory, without any modification from additional correlations. As the path integral simultaneously addresses electrodynamics and thermodynamics, we emphasize that it should be subjected to a consistency test beyond gauge invariance, namely that of the compressibility sum rule. We show how this sum rule fails in the conventional path integral approach.

  6. An Analytic Linear Accelerator Source Model for Monte Carlo dose calculations. II. Model Utilization in a GPU-based Monte Carlo Package and Automatic Source Commissioning

    CERN Document Server

    Tian, Zhen; Li, Yongbao; Shi, Feng; Jiang, Steve B; Jia, Xun

    2015-01-01

    We recently built an analytical source model for GPU-based MC dose engine. In this paper, we present a sampling strategy to efficiently utilize this source model in GPU-based dose calculation. Our source model was based on a concept of phase-space-ring (PSR). This ring structure makes it effective to account for beam rotational symmetry, but not suitable for dose calculations due to rectangular jaw settings. Hence, we first convert PSR source model to its phase-space let (PSL) representation. Then in dose calculation, different types of sub-sources were separately sampled. Source sampling and particle transport were iterated. So that the particles being sampled and transported simultaneously are of same type and close in energy to alleviate GPU thread divergence. We also present an automatic commissioning approach to adjust the model for a good representation of a clinical linear accelerator . Weighting factors were introduced to adjust relative weights of PSRs, determined by solving a quadratic minimization ...

  7. Open Photoacoustic Cell for Blood Sugar Measurement: Numerical Calculation of Frequency Response

    CERN Document Server

    Baumann, Bernd; Teschner, Mark

    2015-01-01

    A new approach for continuous and non-invasive monitoring of the glucose concentration in human epidermis has been suggested recently. This method is based on photoacoustic (PA) analysis of human interstitial fluid. The measurement can be performed in vitro and in vivo and, therefore, may form the basis for a non-invasive monitoring of the blood sugar level for diabetes patients. It requires a windowless PA cell with an additional opening that is pressed onto the human skin. Since signals are weak, advantage is taken of acoustic resonances of the cell. Recently, a numerical approach based on the Finite Element (FE) Method has been successfully used for the calculation of the frequency response function of closed PA cells. This method has now been adapted to obtain the frequency response of the open cell. Despite the fact that loss due to sound radiation at the opening is not included, fairly good accordance with measurement is achieved.

  8. Optimization of linear-logarithmic CMOS image sensor using a photogate and a cascode MOSFET for reducing pixel response variation

    Science.gov (United States)

    Bae, Myunghan; Choi, Byoung-Soo; Kim, Sang-Hwan; Lee, Jimin; Oh, Chang-Woo; Shin, Jang-Kyoo

    2017-02-01

    Recently, CMOS image sensors (CISs) have become more and more complex because they require high-performances such as wide dynamic range, low-noise, high-speed operation, high-resolution and so on. First of all, wide dynamic range (WDR) is the first requirement for high-performance CIS. Several techniques have been proposed to improve the dynamic range. Although logarithmic pixel can achieve wide dynamic range, it leads to a poor signal-to-noise ratio due to small output swings. Furthermore, the fixed pattern noise of logarithmic pixel is significantly greater compared with other CISs. In this paper, we propose an optimized linear-logarithmic pixel. Compared to a conventional 3-transistor active pixel sensor structure, the proposed linear-logarithmic pixel is using a photogate and a cascode MOSFET in addition. The photogate which is surrounding a photodiode carries out change of sensitivity in the linear response and thus increases the dynamic range. The logarithmic response is caused by a cascode MOSFET. Although the dynamic range of the pixel has been improved, output curves of each pixel were not uniform. In general, as the number of devices increases in the pixel, pixel response variation is more pronounced. Hence, we optimized the linear-logarithmic pixel structure to minimize the pixel response variation. We applied a hard reset method and an optimized cascode MOSFET to the proposed pixel for reducing pixel response variation. Unlike the conventional reset operation, a hard reset using a p-type MOSFET fixes the voltage of each pixel to the same voltage. This reduces non-uniformity of the response in the linear response. The optimized cascode MOSFET achieves less variation in the logarithmic response. We have verified that the optimized pixel shows more uniform response than the conventional pixel, by both simulation and experiment.

  9. Calculation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics

    Science.gov (United States)

    Heitzer, Henry Matthew

    The dielectric response of a material is critically important in numerous scientific processes spanning the fields of biology, chemistry, materials science, and physics. While important across these fundamental disciplines, it remains difficult to determine theoretically the dielectric environment of a system. With recent advances in nanotechnology, biochemistry, and molecular electronics, it has become necessary to determine the dielectric response in molecular systems that are difficult to measure experimentally, such as nanoscale interfaces, highly disordered biological environments, or molecular materials that are difficult to synthesize. In these scenarios it is highly advantageous to determine the dielectric response through efficient and accurate calculations. A good example of where a theoretical prediction of dielectric response is critical is in the development of high capacitance molecular dielectrics. Molecular dielectrics offer the promise of cheap, flexible, and mass producible electronic devices when used in conjunction with organic semiconducting materials to form Organic Field Effect Transistors (OFETs). To date, molecular dielectrics suffer from poor dielectric properties resulting in low capacitances. A low capacitance dielectric material requires a much larger power source to operate the device in OFETs, leading to modest device performance. Development of better performing dielectric materials has been hindered due to the time it takes to synthesize and fabricate new molecular materials. An accurate and efficient theoretical technique could drastically decrease this time by screening potential dielectric materials and providing design rules for future molecular dielectrics. Here in, the methodology used to calculate dielectric properties of molecular materials is described. The validity of the technique is demonstrated on model systems, capturing the frequency dependence of the dielectric response and achieving quantitative accuracy compared

  10. Glycemic Response and Fermentation of Crystalline Short Linear α-Glucans from Debranched Waxy Maize Starch.

    Science.gov (United States)

    Brewer, Lauren R; Weber, Casey; Haub, Mark; Cai, Liming; Shi, Yong-Cheng

    2015-11-04

    The glycemic index (GI) is used to rank foods based on postprandial blood glucose response. GI test requires that 50 g of available carbohydrate be used. Available carbohydrate is often calculated as total carbohydrate minus dietary fiber; yet, AOAC fiber methods do not always include resistant starch (RS). The objective of this study was to examine GI response and fermentation properties of crystalline short-chain α-glucan (CSCA), which has high RS content, but no total dietary fiber (TDF) content as measured by AOAC method 991.43. Using the standard GI method, 10 adults were fed 50 g of waxy maize starch and CSCA, consumed alone and in mixed formulation. Breath hydrogen was also determined over 6 h. Fifty grams of CSCA was not entirely available in vivo, and breath hydrogen testing indicated that CSCA was as likely to ferment. Products high in RS, but with no TDF, would yield reduced GI values, and this calls for the need of a method to define available carbohydrate.

  11. Non-linear optical response of an impurity in a cylindrical quantum dot under the action of a magnetic field

    Science.gov (United States)

    Portacio, Alfonso A.; Rodríguez, Boris A.; Villamil, Pablo

    2017-04-01

    The linear and nonlinear optical response in a cylindrical quantum dot (CQD) of GaAs / Ga0.6Al0.4 As with a donor impurity in a uniform magnetic field applied in the axial direction of the cylinder is studied theoretically. The calculations were carried out in approximations of effective mass and two-level quantum systems. Using the variational method, the binding energies and the wave functions of the 1s-like y 2pz-like states for different positions of the impurity inside the CQD were found. It was found that the binding energy is greatest in the center of the CQD and diminishes as the impurity moves radially and/or axially. The optical rectification, the change in the refractive index, and the optical absorption were studied as functions of the energy of a photon incident on the CQD and different intensities of the magnetic field, with an impurity located at various positions. It was found that in a CDQ with an impurity inside, the effect of the variation of the intensity of the magnetic field on the optical response is much less than the effect produced by the variation of the position of the impurity. The physical reason for this behavior is that in nanostructures with impurities the Coulomb confinement is stronger than the magnetic confinement. It was also found that when the impurity is in the center of the quantum dot, the optical rectification coefficient is zero, due to the symmetry that the wave function of the impurity exhibits at this geometric point. When the impurity moves in the axial direction, the symmetry is broken and the optical rectification coefficient is different from zero, and its value increases as the impurity moves away from the center of the CQD.

  12. The non-linear response of a muscle in transverse compression: assessment of geometry influence using a finite element model.

    Science.gov (United States)

    Gras, Laure-Lise; Mitton, David; Crevier-Denoix, Nathalie; Laporte, Sébastien

    2012-01-01

    Most recent finite element models that represent muscles are generic or subject-specific models that use complex, constitutive laws. Identification of the parameters of such complex, constitutive laws could be an important limit for subject-specific approaches. The aim of this study was to assess the possibility of modelling muscle behaviour in compression with a parametric model and a simple, constitutive law. A quasi-static compression test was performed on the muscles of dogs. A parametric finite element model was designed using a linear, elastic, constitutive law. A multi-variate analysis was performed to assess the effects of geometry on muscle response. An inverse method was used to define Young's modulus. The non-linear response of the muscles was obtained using a subject-specific geometry and a linear elastic law. Thus, a simple muscle model can be used to have a bio-faithful, biomechanical response.

  13. Midpoint Distribution of Directed Polymers in the Stationary Regime: Exact Result Through Linear Response

    Science.gov (United States)

    Maes, Christian; Thiery, Thimothée

    2017-09-01

    We obtain an exact result for the midpoint probability distribution function (pdf) of the stationary continuum directed polymer, when averaged over the disorder. It is obtained by relating that pdf to the linear response of the stochastic Burgers field to some perturbation. From the symmetries of the stochastic Burgers equation we derive a fluctuation-dissipation relation so that the pdf gets given by the stationary two space-time points correlation function of the Burgers field. An analytical expression for the latter was obtained by Imamura and Sasamoto (J Stat Phys 150:908-939, 2013), thereby rendering our result explicit. In the large length limit that implies that the pdf is nothing but the scaling function f_{KPZ}(y) introduced by Prähofer and Spohn (J Stat Phys 115(1):255-279, 2004). Using the KPZ-universality paradigm, we find that this function can therefore also be interpreted as the pdf of the position y of the maximum of the Airy process minus a parabola and a two-sided Brownian motion. We provide a direct numerical test of the result through simulations of the Log-Gamma polymer.

  14. Energy loss of ions in a magnetized plasma: conformity between linear response and binary collision treatments.

    Science.gov (United States)

    Nersisyan, H B; Zwicknagel, G; Toepffer, C

    2003-02-01

    The energy loss of a heavy ion moving in a magnetized electron plasma is considered within the linear response (LR) and binary collision (BC) treatments with the purpose to look for a connection between these two models. These two complementary approaches yield close results if no magnetic field is present, but there develop discrepancies with growing magnetic field at ion velocities that are lower than, or comparable with, the thermal velocity of the electrons. We show that this is a peculiarity of the Coulomb interaction which requires cutoff procedures to account for its singularity at the origin and its infinite range. The cutoff procedures in the LR and BC treatments are different as the order of integrations in velocity and in ordinary (Fourier) spaces is reversed in both treatments. While BC involves a velocity average of Coulomb logarithms, there appear in LR Coulomb logarithms of velocity averaged cutoffs. The discrepancies between LR and BC vanish, except for small contributions of collective modes, for smoothened potentials that require no cutoffs. This is shown explicitly with the help of an improved BC in which the velocity transfer is treated up to second order in the interaction in Fourier space.

  15. Non-linear magnetohydrodynamic modeling of plasma response to resonant magnetic perturbations

    Energy Technology Data Exchange (ETDEWEB)

    Orain, F.; Bécoulet, M.; Dif-Pradalier, G.; Nardon, E.; Passeron, C.; Latu, G.; Grandgirard, V.; Fil, A.; Ratnani, A. [CEA, IRFM, F-13108 Saint-Paul-Lez-Durance (France); Huijsmans, G. [ITER Organization, Route de Vinon, F-13115 Saint-Paul-Lez-Durance (France); Pamela, S. [IIFS-PIIM. Aix Marseille Université - CNRS, 13397 Marseille Cedex20 (France); Chapman, I.; Kirk, A.; Thornton, A. [EURATOM/CCFE Fusion Association, Culham Science Centre, Oxon OX14 3DB (United Kingdom); Hoelzl, M. [Max-Planck-Institut für Plasmaphysik, EURATOM Association, Garching (Germany); Cahyna, P. [Association EURATOM/IPP.CR, Prague (Czech Republic)

    2013-10-15

    The interaction of static Resonant Magnetic Perturbations (RMPs) with the plasma flows is modeled in toroidal geometry, using the non-linear resistive MHD code JOREK, which includes the X-point and the scrape-off-layer. Two-fluid diamagnetic effects, the neoclassical poloidal friction and a source of toroidal rotation are introduced in the model to describe realistic plasma flows. RMP penetration is studied taking self-consistently into account the effects of these flows and the radial electric field evolution. JET-like, MAST, and ITER parameters are used in modeling. For JET-like parameters, three regimes of plasma response are found depending on the plasma resistivity and the diamagnetic rotation: at high resistivity and slow rotation, the islands generated by the RMPs at the edge resonant surfaces rotate in the ion diamagnetic direction and their size oscillates. At faster rotation, the generated islands are static and are more screened by the plasma. An intermediate regime with static islands which slightly oscillate is found at lower resistivity. In ITER simulations, the RMPs generate static islands, which forms an ergodic layer at the very edge (ψ≥0.96) characterized by lobe structures near the X-point and results in a small strike point splitting on the divertor targets. In MAST Double Null Divertor geometry, lobes are also found near the X-point and the 3D-deformation of the density and temperature profiles is observed.

  16. Non-linear magnetohydrodynamic modeling of plasma response to resonant magnetic perturbations

    Science.gov (United States)

    Orain, F.; Bécoulet, M.; Dif-Pradalier, G.; Huijsmans, G.; Pamela, S.; Nardon, E.; Passeron, C.; Latu, G.; Grandgirard, V.; Fil, A.; Ratnani, A.; Chapman, I.; Kirk, A.; Thornton, A.; Hoelzl, M.; Cahyna, P.

    2013-10-01

    The interaction of static Resonant Magnetic Perturbations (RMPs) with the plasma flows is modeled in toroidal geometry, using the non-linear resistive MHD code JOREK, which includes the X-point and the scrape-off-layer. Two-fluid diamagnetic effects, the neoclassical poloidal friction and a source of toroidal rotation are introduced in the model to describe realistic plasma flows. RMP penetration is studied taking self-consistently into account the effects of these flows and the radial electric field evolution. JET-like, MAST, and ITER parameters are used in modeling. For JET-like parameters, three regimes of plasma response are found depending on the plasma resistivity and the diamagnetic rotation: at high resistivity and slow rotation, the islands generated by the RMPs at the edge resonant surfaces rotate in the ion diamagnetic direction and their size oscillates. At faster rotation, the generated islands are static and are more screened by the plasma. An intermediate regime with static islands which slightly oscillate is found at lower resistivity. In ITER simulations, the RMPs generate static islands, which forms an ergodic layer at the very edge (ψ ≥0.96) characterized by lobe structures near the X-point and results in a small strike point splitting on the divertor targets. In MAST Double Null Divertor geometry, lobes are also found near the X-point and the 3D-deformation of the density and temperature profiles is observed.

  17. Lifespan and oxidative stress show a non-linear response to atmospheric oxygen in Drosophila.

    Science.gov (United States)

    Rascón, Brenda; Harrison, Jon F

    2010-10-15

    Oxygen provides the substrate for most ATP production, but also serves as a source of reactive oxygen species (ROS), which can induce cumulative macromolecular oxidative damage and cause aging. Pure oxygen atmospheres (100 kPa) are known to strongly reduce invertebrate lifespan and induce aging-related physiological changes. However, the nature of the relationship between atmospheric oxygen, oxidative stress, and lifespan across a range of oxygen levels is poorly known. Developmental responses are likely to play a strong role, as prior research has shown strong effects of rearing oxygen level on growth, size and respiratory system morphology. In this study, we examined (1) the effect of oxygen on adult longevity and (2) the effect of the oxygen concentration experienced by larvae on adult lifespan by rearing Drosophila melanogaster in three oxygen atmospheres throughout larval development (10, 21 and 40 kPa), then measuring the lifespan of adults in five oxygen tensions (2, 10, 21, 40, 100 kPa). We also assessed the rate of protein carbonyl production for flies kept at 2, 10, 21, 40 and 100 kPa as adults (all larvae reared in normoxia). The rearing of juveniles in varying oxygen treatments affected lifespan in a complex manner, and the effect of different oxygen tensions on adult lifespan was non-linear, with reduced longevity and heightened oxidative stress at extreme high and low atmospheric oxygen levels. Moderate hypoxia (10 kPa) extended maximum, but not mean lifespan.

  18. Review of Response and Damage of Linear and Nonlinear Systems under Multiaxial Vibration

    Directory of Open Access Journals (Sweden)

    Ed Habtour

    2014-01-01

    Full Text Available A review of past and recent developments in multiaxial excitation of linear and nonlinear structures is presented. The objective is to review some of the basic approaches used in the analytical and experimental methods for kinematic and dynamic analysis of flexible mechanical systems, and to identify future directions in this research area. In addition, comparison between uniaxial and multiaxial excitations and their impact on a structure’s life-cycles is provided. The importance of understanding failure mechanisms in complex structures has led to the development of a vast range of theoretical, numerical, and experimental techniques to address complex dynamical effects. Therefore, it is imperative to identify the failure mechanisms of structures through experimental and virtual failure assessment based on correctly identified dynamic loads. For that reason, techniques for mapping the dynamic loads to fatigue were provided. Future research areas in structural dynamics due to multiaxial excitation are identified as (i effect of dynamic couplings, (ii modal interaction, (iii modal identification and experimental methods for flexible structures, and (iv computational models for large deformation in response to multiaxial excitation.

  19. X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method.

    Science.gov (United States)

    Ching, Wai-Yim; Rulis, Paul

    2009-03-11

    Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B(12)) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

  20. X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

    Energy Technology Data Exchange (ETDEWEB)

    Ching, W.-Y.; Rulis, Paul [Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110 (United States)

    2009-03-11

    Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a {sigma}31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B{sub 12}) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

  1. X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

    Science.gov (United States)

    Ching, Wai-Yim; Rulis, Paul

    2009-03-01

    Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B12) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

  2. The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations

    DEFF Research Database (Denmark)

    Hansen, Bjarke Knud Vilster; Møller, Søren; Spanget-Larsen, Jens

    2006-01-01

    The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more...... than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal...... of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations....

  3. Coupling electromagnetic pulse-shaped waves into wire-like interconnection structures with a non-linear protection – Time domain calculations by the PEEC method

    Directory of Open Access Journals (Sweden)

    G. Wollenberg

    2004-01-01

    Full Text Available An interconnection system whose loads protected by a voltage suppressor and a low-pass filter against overvoltages caused by coupling pulse-shaped electromagnetic waves is analyzed. The external wave influencing the system is assumed as a plane wave with HPM form. The computation is provided by a full-wave PEEC model for the interconnection structure incorporated in the SPICE code. Thus, nonlinear elements of the protection circuit can be included in the calculation. The analysis shows intermodulation distortions and penetrations of low frequency interferences caused by intermodulations through the protection circuits. The example examined shows the necessity of using full-wave models for interconnections together with non-linear circuit solvers for simulation of noise immunity in systems protected by nonlinear devices.

  4. Calculation of Linear Dichroism in the Ce 4d-Core XAS and 4f Electronic State of CeRh3B2

    Science.gov (United States)

    Jo, Takeo; Imada, Shin

    1990-07-01

    Linear dichroism in Ce 4d-core photoabsorption for CeRh3B2 with a hexagonal structure is discussed on the basis of an impurity Anderson model. The model takes into account the hybridization between the 4f orbit and conduction band states, multiplets arising from electrostatic interactions between electrons and crystalline anisotropy. In the paramagnetic state of the compound, the difference in the multiplet structure of 4d XAS is calculated between two incident beams with polarizations parallel and perpendicular to the c-axis with varying the crystalline field to increase the occupancy of the 4f state with the azimuthal quantum number m{=}0. The result shows that the dichroism is a promising characteristic to check recent theoretical predictions on the occupancy of the 4f state with m{=}0 in CeRh3B2 and therefore, to measure the crystal anisotropy.

  5. The Harmonic Calculation of Novel Linear Combination Sampling SPWM%新型线性组合采样法SPWM谐波数值分析

    Institute of Scientific and Technical Information of China (English)

    严海龙; 王榕生

    2012-01-01

    This article first illustrates the shortcoming of the asymmetric regular sampling SPWM, it requires a large sampling numbers, and so occupy a large processor resources. Then a detailed analysis of the linear combination sampling method to solve this problem is given. Through the comparison of symmetric regular sampling method and two-vertex sampling method, this article leads to novel linear combination sampling method, and then uses Matlab numerical calculation functions for harmonic analysis of several sampling SPWM wave, also finally gives a few key procedures in the analysis process. The analysis results validated the linear combination sampling method, it also proved that the two-vertex sampling method is not practical.%阐明了常用的不对称规则采样法SPWM的采样次数多、占用处理器资源大的问题,详细分析了能够解决这一问题的线性组合采样法的整体原理。通过双顶点采样法与对称规则采样法的比较,引出新型线性组合采样法,并利用Matlab强大的数值计算功能对几种采样法SPWM波行进行谐波分析,同时给出了分析过程中的关键程序段。分析结果证明了线性组合采样法的有效性,也证明了双顶点采样法是不实用的。

  6. Ka波段螺旋波纹波导回旋行波管%Linear calculation of Ka-band gyro-TWT with helical waveguide

    Institute of Scientific and Technical Information of China (English)

    薛智浩; 刘濮鲲; 杜朝海

    2012-01-01

    螺旋波纹波导回旋行波管与采用圆波导的回旋行波管相比,有较大的带宽.介绍了它的线性注波互作用理论,并用该理论计算了不同的磁场与波导表面微扰幅度对Ka波段螺旋波纹波导回旋行渡管线性增益的影响.计算结果与已报道的实验结果基本符合,说明该理论可以初步确定螺旋波纹波导回旋行波管的各项参数.%Gyrotron traveling-wave tube (gyro-TWT) with helical waveguide has wider instantaneous frequency bandwidth than that with smooth waveguide. This paper introduces the linear theory of its beam-wave interaction, and calculates the influence on linear gain of Ka-band gyro-TWT caused by changing the applied magnetic field and the amplitude of the groove. The results accord with those reported, indicating that the theory can be used to preliminarily determine the parameters of gyro-TWT assembly.

  7. Rapid response calculation of LNG cargo containment system under sloshing load using wavelet transformation

    Science.gov (United States)

    Kim, Yooil

    2013-06-01

    Reliable strength assessment of the Liquefied Natural Gas (LNG) cargo containment system under the sloshing impact load is very difficult task due to the complexity of the physics involved in, both in terms of the hydrodynamics and structural mechanics. Out of all those complexities, the proper selection of the design sloshing load which is applied to the structural model of the LNG cargo containment system, is one of the most challenging one due to its inherent randomness as well as the statistical analysis which is tightly linked to the design sloshing load selection. In this study, the response based strength assessment procedure of LNG cargo containment system has been developed and proposed as an alternative design methodology. Sloshing pressure time history, measured from the model test, is decomposed into wavelet basis function targeting the minimization of the number of the basis function together with the maximization of the numerical efficiency. Then the response of the structure is obtained using the finite element method under each wavelet basis function of different scale. Finally, the response of the structure under entire sloshing impact time history is rapidly calculated by synthesizing the structural response under wavelet basis function. Through this analysis, more realistic response of the system under sloshing impact pressure can be obtained without missing the details of pressure time history such as rising pattern, oscillation due to air entrapment and decay pattern and so on. The strength assessment of the cargo containment system is then performed based on the statistical analysis of the stress peaks selected out of the obtained stress time history.

  8. Rapid response calculation of LNG cargo containment system under sloshing load using wavelet transformation

    Directory of Open Access Journals (Sweden)

    Yooil Kim

    2013-06-01

    Full Text Available Reliable strength assessment of the Liquefied Natural Gas (LNG cargo containment system under the sloshing impact load is very difficult task due to the complexity of the physics involved in, both in terms of the hydrodynamics and structural mechanics. Out of all those complexities, the proper selection of the design sloshing load which is applied to the structural model of the LNG cargo containment system, is one of the most challenging one due to its inherent randomness as well as the statistical analysis which is tightly linked to the design sloshing load selection. In this study, the response based strength assessment procedure of LNG cargo containment system has been developed and proposed as an alternative design methodology. Sloshing pressure time history, measured from the model test, is decomposed into wavelet basis function targeting the minimization of the number of the basis function together with the maximization of the numerical efficiency. Then the response of the structure is obtained using the finite element method under each wavelet basis function of different scale. Finally, the response of the structure under entire sloshing impact time history is rapidly calculated by synthesizing the structural response under wavelet basis function. Through this analysis, more realistic response of the system under sloshing impact pressure can be obtained without missing the details of pressure time history such as rising pattern, oscillation due to air entrapment and decay pattern and so on. The strength assessment of the cargo containment system is then performed based on the statistical analysis of the stress peaks selected out of the obtained stress time history.

  9. Evolution of Channels Draining Mount St. Helens: Linking Non-Linear and Rapid, Threshold Responses

    Science.gov (United States)

    Simon, A.

    2010-12-01

    The catastrophic eruption of Mount St. Helens buried the valley of the North Fork Toutle River (NFT) to a depth of up to 140 m. Initial integration of a new drainage network took place episodically by the “filling and spilling” (from precipitation and seepage) of depressions formed during emplacement of the debris avalanche deposit. Channel incision to depths of 20-30 m occurred in the debris avalanche and extensive pyroclastic flow deposits, and headward migration of the channel network followed, with complete integration taking place within 2.5 years. Downstream reaches were converted from gravel-cobble streams with step-pool sequences to smoothed, infilled channels dominated by sand-sized materials. Subsequent channel evolution was dominated by channel widening with the ratio of changes in channel width to changes in channel depth ranging from about 60 to 100. Widening resulted in significant adjustment of hydraulic variables that control sediment-transport rates. For a given discharge over time, flow depths were reduced, relative roughness increased and flow velocity and boundary shear stress decreased non-linearly. These changes, in combination with coarsening of the channel bed with time resulted in systematically reduced rates of degradation (in upstream reaches), aggradation (in downstream reaches) and sediment-transport rates through much of the 1990s. Vertical adjustments were, therefore, easy to characterize with non-linear decay functions with bed-elevation attenuating with time. An empirical model of bed-level response was then created by plotting the total dimensionless change in elevation against river kilometer for both initial and secondary vertical adjustments. High magnitude events generated from the generated from upper part of the mountain, however, can cause rapid (threshold) morphologic changes. For example, a rain-on-snow event in November 2006 caused up to 9 m of incision along a 6.5 km reach of Loowit Creek and the upper NFT. The event

  10. Fatigue life prediction using multiaxial energy calculations with the mean stress effect to predict failure of linear and nonlinear elastic solids

    Science.gov (United States)

    Nagode, Marko; Šeruga, Domen

    An approach is presented that enables the calculation of elastic strain energy in linear and nonlinear elastic solids during arbitrary thermomechanical load cycles. The approach uses the simple fact that the variation of both strain and complementary energies always forms a rectangular shape in stress-strain space, hence integration is no longer required to calculate the energy. Furthermore, the approach considers the mean stress effect so that predictions of fatigue damage are more realistically representative of real-life experimental observations. By doing so, a parameter has been proposed to adjust the mean stress effect. This parameter α is based on the well-known Smith-Watson-Topper energy criterion, but allows consideration of other arbitrary mean stress effects, e.g. the Bergmann type criterion. The approach has then been incorporated into a numerical method which can be applied to uniaxial and multiaxial, proportional and non-proportional loadings to predict fatigue damage. The end result of the method is the cyclic evolution of accumulated damage. Numerical examples show how the method presented in this paper could be applied to a nonlinear elastic material.

  11. Monte-Carlo calculation of the response functions for two prototype cosmic neutron metrology instruments

    Energy Technology Data Exchange (ETDEWEB)

    Benson, Chris; Joyce, Malcolm J.; Winsby, Andrew [Lancaster University, Engineering Department, Bailrigg, Lancaster LA1 4YR (United Kingdom); Silvie, Jon [BAE SYSTEMS, Barrow-in-Furness, LA14 1AF (United Kingdom)

    2002-08-01

    The response functions for two cosmic neutron detection systems have been calculated using Monte-Carlo computational methods. The detection systems that form the focus of this research are modified Leake detector designs in which a central thermal neutron detector is surrounded by a sphere of high-density polyethylene. In this arrangement, the surrounding polyethylene moderates the incident fast neutrons that are then detected by the central detector; in this case a {sup 3}He-filled proportional counter. In order to extend the response of these detector systems to cater for cosmic neutron environments, a shell of high-Z material has been included in each to promote (n, xn) reactions in the polyethylene moderator. We have used shells of lead and copper for this purpose to bring the high-energy component of the cosmic field, extending up to several GeV, within the capability of the detector systems. In particular, copper has been used in comparison with lead since the former is easier and safer to machine and handle. The overall diameter of the instruments studies in this work is 208 mm. Calculations of the neutron response have been performed with MCNP4C, for the thermal-20 MeV energy range, and with MCNPX 2.1.5/LA150N neutron libraries for the higher-energy cosmic region of the spectrum beyond 20 MeV. The results of these calculations are compared with experimental data that have been recorded with the instruments at the CERN Cosmic Reference Field Facility (CERF), Geneva, Switzerland. This comparison is discussed in respect of the likely applications of these detector systems to high-energy neutron field measurement on-board aircraft and in the vicinity of high-energy particle accelerators. The former application is gaining considerable research attention following the revised estimates of relative biological effectiveness of cosmic neutron fields and the related recommendation that aircrew be regarded occupationally-exposed radiation workers, on behalf of the

  12. Frequency Response of Synthetic Vocal Fold Models with Linear and Nonlinear Material Properties

    Science.gov (United States)

    Shaw, Stephanie M.; Thomson, Scott L.; Dromey, Christopher; Smith, Simeon

    2012-01-01

    Purpose: The purpose of this study was to create synthetic vocal fold models with nonlinear stress-strain properties and to investigate the effect of linear versus nonlinear material properties on fundamental frequency (F[subscript 0]) during anterior-posterior stretching. Method: Three materially linear and 3 materially nonlinear models were…

  13. An introduction to linear ordinary differential equations using the impulsive response method and factorization

    CERN Document Server

    Camporesi, Roberto

    2016-01-01

    This book presents a method for solving linear ordinary differential equations based on the factorization of the differential operator. The approach for the case of constant coefficients is elementary, and only requires a basic knowledge of calculus and linear algebra. In particular, the book avoids the use of distribution theory, as well as the other more advanced approaches: Laplace transform, linear systems, the general theory of linear equations with variable coefficients and variation of parameters. The case of variable coefficients is addressed using Mammana’s result for the factorization of a real linear ordinary differential operator into a product of first-order (complex) factors, as well as a recent generalization of this result to the case of complex-valued coefficients.

  14. Development of NRESP98 Monte Carlo codes for the calculation of neutron response functions of neutron detectors. Calculation of the response function of spherical BF{sub 3} proportional counter

    Energy Technology Data Exchange (ETDEWEB)

    Hashimoto, M.; Saito, K.; Ando, H. [Power Reactor and Nuclear Fuel Development Corp., Oarai, Ibaraki (Japan). Oarai Engineering Center

    1998-05-01

    The method to calculate the response function of spherical BF{sub 3} proportional counter, which is commonly used as neutron dose rate meter and neutron spectrometer with multi moderator system, is developed. As the calculation code for evaluating the response function, the existing code series NRESP, the Monte Carlo code for the calculation of response function of neutron detectors, is selected. However, the application scope of the existing NRESP is restricted, the NRESP98 is tuned as generally applicable code, with expansion of the geometrical condition, the applicable element, etc. The NRESP98 is tested with the response function of the spherical BF{sub 3} proportional counter. Including the effect of the distribution of amplification factor, the detailed evaluation of the charged particle transportation and the effect of the statistical distribution, the result of NRESP98 calculation fit the experience within {+-}10%. (author)

  15. A critical study of different Monte Carlo scoring methods of dose average linear-energy-transfer maps calculated in voxelized geometries irradiated with clinical proton beams.

    Science.gov (United States)

    Cortés-Giraldo, M A; Carabe, A

    2015-04-07

    We compare unrestricted dose average linear energy transfer (LET) maps calculated with three different Monte Carlo scoring methods in voxelized geometries irradiated with proton therapy beams with three different Monte Carlo scoring methods. Simulations were done with the Geant4 (Geometry ANd Tracking) toolkit. The first method corresponds to a step-by-step computation of LET which has been reported previously in the literature. We found that this scoring strategy is influenced by spurious high LET components, which relative contribution in the dose average LET calculations significantly increases as the voxel size becomes smaller. Dose average LET values calculated for primary protons in water with voxel size of 0.2 mm were a factor ~1.8 higher than those obtained with a size of 2.0 mm at the plateau region for a 160 MeV beam. Such high LET components are a consequence of proton steps in which the condensed-history algorithm determines an energy transfer to an electron of the material close to the maximum value, while the step length remains limited due to voxel boundary crossing. Two alternative methods were derived to overcome this problem. The second scores LET along the entire path described by each proton within the voxel. The third followed the same approach of the first method, but the LET was evaluated at each step from stopping power tables according to the proton kinetic energy value. We carried out microdosimetry calculations with the aim of deriving reference dose average LET values from microdosimetric quantities. Significant differences between the methods were reported either with pristine or spread-out Bragg peaks (SOBPs). The first method reported values systematically higher than the other two at depths proximal to SOBP by about 15% for a 5.9 cm wide SOBP and about 30% for a 11.0 cm one. At distal SOBP, the second method gave values about 15% lower than the others. Overall, we found that the third method gave the most consistent

  16. The bending vibration response and approximate calculation of elastic cylindrical shell

    Institute of Scientific and Technical Information of China (English)

    CHEN Xiao-li; SHENG Mei-ping; HE Chen

    2006-01-01

    Useful structure characteristics of elastic cylindrical shells have led them to being widely applied in virtual projects ,so it is important to conduct vibration research on the shells and find it's a simpler corresponding compact calculation method. Utilising the input and transfer point mobility of a thin plate structure, a theoretical expression of the cylindrical shell's bending vibration responsewas deduced and numerical simulations were done to simplify the theoretical expression within an acceptable error margin, greatly reducing the amount of computations. Furthermore, whole vibration response distributions of the cylindrical shell were analyzed. It was found thathe vibration energy propagates in helical form under mono-frequency excitation, while under bandwidth frequency excitation, it attenuates around in term of fluctuation. The axial attenuation rate of the vibration energy is larger than the circumferential attenuation rate.

  17. First principles calculations of the optical and plasmonic response of Au alloys and intermetallic compounds.

    Science.gov (United States)

    Keast, V J; Barnett, R L; Cortie, M B

    2014-07-30

    Pure Au is widely used in plasmonic applications even though its use is compromised by significant losses due to damping. There are some elements that are less lossy than Au (e.g. Ag or Al) but they will normally oxidize or corrode under ambient conditions. Here we examine whether alloying Au with a second element would be beneficial for plasmonic applications. In order to evaluate potential alternatives to pure Au, the density of states (DOS), dielectric function and plasmon quality factor have been calculated for alloys and compounds of Au with Al, Cd, Mg, Pd, Pt, Sn, Ti, Zn and Zr. Substitutional alloying of Au with Al, Cd, Mg and Zn was found to slightly improve the plasmonic response. Of the large number of intermetallic compounds studied, only AuAl2, Au3Cd, AuMg, AuCd and AuZn were found to be suitable for plasmonic applications.

  18. NASA Langley developments in response calculations needed for failure and life prediction

    Science.gov (United States)

    Housner, Jerrold M.

    1993-10-01

    NASA Langley developments in response calculations needed for failure and life predictions are discussed. Topics covered include: structural failure analysis in concurrent engineering; accuracy of independent regional modeling demonstrated on classical example; functional interface method accurately joins incompatible finite element models; interface method for insertion of local detail modeling extended to curve pressurized fuselage window panel; interface concept for joining structural regions; motivation for coupled 2D-3D analysis; compression panel with discontinuous stiffener coupled 2D-3D model and axial surface strains at the middle of the hat stiffener; use of adaptive refinement with multiple methods; adaptive mesh refinement; and studies on quantity effect of bow-type initial imperfections on reliability of stiffened panels.

  19. The horizontal angular vestibulo-ocular reflex: a non-linear mechanism for context-dependent responses.

    Science.gov (United States)

    Ranjbaran, Mina; Galiana, Henrietta L

    2012-01-01

    A bilateral model for the horizontal angular vestibulo-ocular reflex (AVOR) is presented in this paper. It is shown that by assigning proper non-linear neural computations at the premotor level, the model is capable of replicating target-distance dependent VOR responses. Moreover, the model behavior in case of sensory plugging is also consistent with reported experimental observations.

  20. Further results on the disturbance response of a double integrator controlled by a saturating linear static state feedback

    NARCIS (Netherlands)

    Wang, Xu; Saberi, Ali; Stoorvogel, Anton A.; Grip, H°avard Fjær

    2012-01-01

    In this paper, we study the response to external disturbances of a double integrator with a saturating feedback. For a class of disturbances that have bounded integrals over all intervals, we show that a linear static feedback law can always be designed to ensure boundedness of the states. Moreover,

  1. Linear interference and the northern annular mode response to El Niño and climate change

    Science.gov (United States)

    Fletcher, Christopher G.; Minokhin, Ivan

    2015-12-01

    The northern annular mode (NAM) characterizes a significant fraction of wintertime climate variability in the Northern Hemisphere. Understanding the processes governing changes in the NAM on interannual and longer timescales is therefore of critical importance. Previous work reveals a consensus around the negative NAM response to El Niño events (ELN), but considerable disagreement among model projections of the NAM response to climate change (CC), despite the tropical oceans warming in both cases. This work presents numerical simulations with two atmospheric GCMs that reveal robust opposite-signed NAM responses to prescribed sea-surface temperature (SST) anomalies representing ELN (negative NAM) and CC (positive NAM). The primary driver of the sign and amplitude of the NAM response is the linear interference between the planetary waves generated in response to the SST perturbations, and the climatological stationary waves. However, the linear interference framework breaks down in the case involving CC, because the total wave driving of the NAM involves a balance between a strong negative contribution from the eddies related to linear interference, and a strong positive contribution from nonlinear and higher frequency eddies. In addition, the response to CC is less robust in the two models, which may be related to the models' parameterizations causing differences in the sensitivity to imposed SST anomalies.

  2. Non-linear response of electrode-electrolyte interface at high current density

    Energy Technology Data Exchange (ETDEWEB)

    Ruiz, G.A. [Departamento de Bioingenieria, FACET-INSIBIO/UNT-CONICET, CC 327 Correo Central, 4000 Tucuman (Argentina)] e-mail: gruiz@herrera.unt.edu.ar; Felice, C.J. [Departamento de Bioingenieria, FACET-INSIBIO/UNT-CONICET, CC 327 Correo Central, 4000 Tucuman (Argentina); Valentinuzzi, M.E. [Departamento de Bioingenieria, FACET-INSIBIO/UNT-CONICET, CC 327 Correo Central, 4000 Tucuman (Argentina)

    2005-08-01

    A distributed parameter non-linear circuit is presented as fractal model of an electrode-electrolyte interface. It includes the charge transfer resistance and the double layer capacitance at each fractal level. The circuit explains the linear behavior of its series equivalent resistance R {sub eq} with signals of amplitudes <20 mV and constant frequency; however, for amplitudes beyond that limit, non-linearity is manifested in the dc component of the R {sub eq} Fourier spectrum. As a consequence, both the equivalent resistance and reactance drop with voltage, facts reported experimentally by other authors.

  3. Predicting the nonlinear optical response in the resonant region from the linear characterization: a self-consistent theory for the first-, second-, and third-order (non)linear optical response

    Science.gov (United States)

    Pérez-Moreno, Javier; Clays, Koen; Kuzyk, Mark G.

    2010-08-01

    We introduce a self-consistent theory for the description of the optical linear and nonlinear response of molecules that is based strictly on the results of the experimental characterization. We show how the Thomas-Kuhn sum-rules can be used to eliminate the dependence of the nonlinear response on parameters that are not directly measurable. Our approach leads to the successful modeling of the dispersion of the nonlinear response of complex molecular structures with different geometries (dipolar and octupolar), and can be used as a guide towards the modeling in terms of fundamental physical parameters.

  4. Calculating the dynamics of High Explosive Violent Response (HEVR) after ignition

    Energy Technology Data Exchange (ETDEWEB)

    Reaugh, J E

    2008-10-15

    . Such measures include damage to the confinement, the velocity and fragment size distributions from what was the confinement, and air blast. In the first phase (advisory) model described in [1], the surface to volume ratio and the ignition parameter are calibrated by comparison with experiments using the UK explosive. In order to achieve the second phase (interactive) model, and so calculate the pressure developed and the velocity imparted to the confinement, we need to calculate the spread of the ignition front, the subsequent burn behavior behind that front, and the response of unburned and partially burned explosive to pressurization. A preliminary model to do such calculations is described here.

  5. Yield response of winter wheat cultivars to environments modeled by different variance-covariance structures in linear mixed models

    Energy Technology Data Exchange (ETDEWEB)

    Studnicki, M.; Mądry, W.; Noras, K.; Wójcik-Gront, E.; Gacek, E.

    2016-11-01

    The main objectives of multi-environmental trials (METs) are to assess cultivar adaptation patterns under different environmental conditions and to investigate genotype by environment (G×E) interactions. Linear mixed models (LMMs) with more complex variance-covariance structures have become recognized and widely used for analyzing METs data. Best practice in METs analysis is to carry out a comparison of competing models with different variance-covariance structures. Improperly chosen variance-covariance structures may lead to biased estimation of means resulting in incorrect conclusions. In this work we focused on adaptive response of cultivars on the environments modeled by the LMMs with different variance-covariance structures. We identified possible limitations of inference when using an inadequate variance-covariance structure. In the presented study we used the dataset on grain yield for 63 winter wheat cultivars, evaluated across 18 locations, during three growing seasons (2008/2009-2010/2011) from the Polish Post-registration Variety Testing System. For the evaluation of variance-covariance structures and the description of cultivars adaptation to environments, we calculated adjusted means for the combination of cultivar and location in models with different variance-covariance structures. We concluded that in order to fully describe cultivars adaptive patterns modelers should use the unrestricted variance-covariance structure. The restricted compound symmetry structure may interfere with proper interpretation of cultivars adaptive patterns. We found, that the factor-analytic structure is also a good tool to describe cultivars reaction on environments, and it can be successfully used in METs data after determining the optimal component number for each dataset. (Author)

  6. Yield response of winter wheat cultivars to environments modeled by different variance-covariance structures in linear mixed models

    Directory of Open Access Journals (Sweden)

    Marcin Studnicki

    2016-06-01

    Full Text Available The main objectives of multi-environmental trials (METs are to assess cultivar adaptation patterns under different environmental conditions and to investigate genotype by environment (G×E interactions. Linear mixed models (LMMs with more complex variance-covariance structures have become recognized and widely used for analyzing METs data. Best practice in METs analysis is to carry out a comparison of competing models with different variance-covariance structures. Improperly chosen variance-covariance structures may lead to biased estimation of means resulting in incorrect conclusions. In this work we focused on adaptive response of cultivars on the environments modeled by the LMMs with different variance-covariance structures. We identified possible limitations of inference when using an inadequate variance-covariance structure. In the presented study we used the dataset on grain yield for 63 winter wheat cultivars, evaluated across 18 locations, during three growing seasons (2008/2009-2010/2011 from the Polish Post-registration Variety Testing System. For the evaluation of variance-covariance structures and the description of cultivars adaptation to environments, we calculated adjusted means for the combination of cultivar and location in models with different variance-covariance structures. We concluded that in order to fully describe cultivars adaptive patterns modelers should use the unrestricted variance-covariance structure. The restricted compound symmetry structure may interfere with proper interpretation of cultivars adaptive patterns. We found, that the factor-analytic structure is also a good tool to describe cultivars reaction on environments, and it can be successfully used in METs data after determining the optimal component number for each dataset.

  7. Self-Produced Locomotion and the Development of Responsiveness to Linear Perspective and Texture Gradients.

    Science.gov (United States)

    Arterberry, Martha; And Others

    1989-01-01

    Results indicate that seven-month-old infants are sensitive to the depth cues of linear perspective and texture gradients. Self-produced locomotor experience is not necessary for the development of sensitivity to static-monocular depth information. (RJC)

  8. Step-response of a torsional device with multiple discontinuous non-linearities: Formulation of a vibratory experiment

    Science.gov (United States)

    Krak, Michael D.; Dreyer, Jason T.; Singh, Rajendra

    2016-03-01

    A vehicle clutch damper is intentionally designed to contain multiple discontinuous non-linearities, such as multi-staged springs, clearances, pre-loads, and multi-staged friction elements. The main purpose of this practical torsional device is to transmit a wide range of torque while isolating torsional vibration between an engine and transmission. Improved understanding of the dynamic behavior of the device could be facilitated by laboratory measurement, and thus a refined vibratory experiment is proposed. The experiment is conceptually described as a single degree of freedom non-linear torsional system that is excited by an external step torque. The single torsional inertia (consisting of a shaft and torsion arm) is coupled to ground through parallel production clutch dampers, which are characterized by quasi-static measurements provided by the manufacturer. Other experimental objectives address physical dimensions, system actuation, flexural modes, instrumentation, and signal processing issues. Typical measurements show that the step response of the device is characterized by three distinct non-linear regimes (double-sided impact, single-sided impact, and no-impact). Each regime is directly related to the non-linear features of the device and can be described by peak angular acceleration values. Predictions of a simplified single degree of freedom non-linear model verify that the experiment performs well and as designed. Accordingly, the benchmark measurements could be utilized to validate non-linear models and simulation codes, as well as characterize dynamic parameters of the device including its dissipative properties.

  9. Self-consistent parametrization of DFT + U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes

    Science.gov (United States)

    Shishkin, Maxim; Sato, Hirofumi

    2016-02-01

    The accuracy of DFT +U calculations, applied to the study of electronic structure and energetics of strongly correlated materials, heavily depends on U parameters, chosen for adequate treatment of d and f states. Computational evaluation of U parameters, which does not require fitting to experimental measurements or results of computationally expensive schemes, is highly desirable for the study of novel materials and even more so for materials not yet synthesized to date. Within this work, we show that the linear response method could provide U parameters which can yield redox potentials of battery cathode materials in much better agreement with experiment than conventional density functional theory (DFT). In our approach, we evaluate U values self-consistently, ensuring agreement between U calculated using linear response with the value used for DFT +U calculations. We find that such self-consistency is necessary for determination of adequate values of U . We also studied the impact of using various PAW (projector augmented wave) potentials for transition-metal ions, that differ by the number of electrons treated as valence. We find that redox potentials are reasonably well reproduced for all cases, although a slightly higher degree of accuracy corresponds to PAW potentials with semicore electrons treated as valence. Importantly, we find that converged values of U are substantially different for various PAW potentials of transition-metal ions of the same material. Overall, we find that self-consistent DFT +U /linear response calculations provide quite accurate values of redox potentials for materials with purely ionic bonding (e.g., LiFePO4, LiCoPO4, LiCoO2, LiMnPO4, NaFePO4), whereas for materials with covalent p d hybridization (e.g., LiNiO2) or conducting materials (e.g., LiTiS2) the agreement with experimental redox voltage is lower. This emphasizes the need for application of more advanced techniques (e.g., DFT +U +V method) for accurate study of partially

  10. Multiple linear regression to estimate time-frequency electrophysiological responses in single trials.

    Science.gov (United States)

    Hu, L; Zhang, Z G; Mouraux, A; Iannetti, G D

    2015-05-01

    Transient sensory, motor or cognitive event elicit not only phase-locked event-related potentials (ERPs) in the ongoing electroencephalogram (EEG), but also induce non-phase-locked modulations of ongoing EEG oscillations. These modulations can be detected when single-trial waveforms are analysed in the time-frequency domain, and consist in stimulus-induced decreases (event-related desynchronization, ERD) or increases (event-related synchronization, ERS) of synchrony in the activity of the underlying neuronal populations. ERD and ERS reflect changes in the parameters that control oscillations in neuronal networks and, depending on the frequency at which they occur, represent neuronal mechanisms involved in cortical activation, inhibition and binding. ERD and ERS are commonly estimated by averaging the time-frequency decomposition of single trials. However, their trial-to-trial variability that can reflect physiologically-important information is lost by across-trial averaging. Here, we aim to (1) develop novel approaches to explore single-trial parameters (including latency, frequency and magnitude) of ERP/ERD/ERS; (2) disclose the relationship between estimated single-trial parameters and other experimental factors (e.g., perceived intensity). We found that (1) stimulus-elicited ERP/ERD/ERS can be correctly separated using principal component analysis (PCA) decomposition with Varimax rotation on the single-trial time-frequency distributions; (2) time-frequency multiple linear regression with dispersion term (TF-MLRd) enhances the signal-to-noise ratio of ERP/ERD/ERS in single trials, and provides an unbiased estimation of their latency, frequency, and magnitude at single-trial level; (3) these estimates can be meaningfully correlated with each other and with other experimental factors at single-trial level (e.g., perceived stimulus intensity and ERP magnitude). The methods described in this article allow exploring fully non-phase-locked stimulus-induced cortical

  11. Seismic response of structures: from non-stationary to non-linear effects

    Science.gov (United States)

    Carlo Ponzo, Felice; Ditommaso, Rocco; Mucciarelli, Marco; Smith, Tobias

    2013-04-01

    The need for an effective seismic protection of buildings, and all the problems related to their management and maintenance over time, have led to a growing interest associated to develop of new integrated techniques for structural health monitoring and for damage detection and location during both ambient vibration and seismic events. It is well known that the occurrence of damage on any kind of structure is able to modify its dynamic characteristics. Indeed, the main parameters affected by the changes in stiffness characteristics are: periods of vibration, mode shapes and all the related equivalent viscous damping factors. With the aim to evaluate structural dynamic characteristics, their variation over time and after earthquakes, several Non Destructive Evaluation (NDE) methods have been proposed in the last years. Most of these are based on simplified relationship that provide the maximum inter-story drift evaluated combining structural variations in terms of: peak ground acceleration and/or structural eigenfrequencies and/or equivalent viscous damping factors related the main modes of the monitored structure. The NDE methods can be classified into four different levels. The progress of the level increases the quality and the number of the information. The most popular are certainly Level I methods being simple in implementation and economic in management. These kinds of methods are mainly based on the fast variation (less than 1 minute) of the structural fundamental frequency and the related variation of the equivalent viscous damping factor. Generally, it is possible to distinguish two types of variations: the long term variations, which may also be linked to external factors (temperature change, water content in the foundation soils, etc.) and short period variations (for example, due to seismic events), where apparent frequencies variations could occurred due to non-stationary phenomena (particular combination of input and structural response). In these

  12. Responses of the central nervous system to high linear energy transfer radiation: NSCOR project highlights

    Science.gov (United States)

    Nelson, Gregory; Fike, John; Limoli, Charles; Obenaus, André; Raber, Jacob; Soltesz, Ivan; Vlkolinský, Roman

    2014-01-01

    Overview: The five-university NSCOR project investigates the responses of the central nervous system to space-like charged particle exposure by evaluating: synaptic function, in vitro and in vivo neurogenesis, behavior and behaviorally induced gene expression, and oxidative stress of the mouse hippocampus and cultured neural precursor cells. To test the role of reactive oxygen species in mediating the effects of radiation exposure, we compare responses in a catalase overexpressing transgenic mouse strain to wild type. We also use computational models of the hippocampus in three dimensions, informed by experimental measurements, to provide insight into network behavior. Radiation exposure protocols include single, acute whole-body exposures to 1H, 28Si and 56Fe ions and mixed field exposures using 1H + 56Fe ions (24 h later). The animal models are 10-week-old C57BL/6J and MCATtg males which are evaluated at 30 and 90 days postirradiation. In vitro models are cultured murine and human neural stem cells irradiated with 1H, 16O, 28Si and 56Fe ions at multiple energies and are evaluated at times from days to weeks. Highlights: Neural stem cells organized into neurospheres were irradiated with several ions at doses as low as 0.75 cGy. Data show that significant oxidative stress occurs that alters survival, proliferation and differentiation. Overall trends indicate that changes in oxidative stress (persisting for weeks) correlate with particle linear energy transfer (LET). 56Fe ions elicited the largest and most persistent changes in stress markers, including antioxidant enzyme expression levels. The hippocampus-dependent contextual fear conditioning (CFC) and novel object recognition (NOR) paradigms were used to assess cognition and showed cognitive deficits after irradiation with the NOR paradigm more sensitive than CFC. Analysis of neurogenesis indicates that overall neurogenesis is inhibited at doses ≥1 Gy, but newly born activated microglia are significantly

  13. Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations.

    Science.gov (United States)

    Lamhasni, T; Ait Lyazidi, S; Hnach, M; Haddad, M; Desmaële, D; Spanget-Larsen, J; Nguyen, D D; Ducasse, L

    2013-09-01

    The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by time dependent density functional theory (TD-DFT) calculations. Experimentally, the directions of the transitions moments with respect to the long axis of the molecule were deduced from the orientation K factors, determined by means of "trial-and-error" procedure. The absorption spectrum presents two parts. The main transition in the lowest energy part, observed around 365 nm and showing the highest K value 0.8, is longitudinally in-plane polarized. The highest energy part which is extended between 230 and 320 nm, large, diffuse, and of weak intensity, shows estimated K values between 0.2 and 0.5. This complex structure is transversally polarized with some contamination by the longitudinal character of the first strong band. The TD-DFT results agree fairly well with the LD measurements.

  14. General Method for Calculating the Response and Noise Spectra of Active Fabry-Perot Semiconductor Waveguides With External Optical Injection

    DEFF Research Database (Denmark)

    Blaaberg, Søren; Mørk, Jesper

    2009-01-01

    of the input field can be calculated. Both responses and noise spectra are given through semianalytical expressions taking into account the longitudinal extent and finite end-facet reflectivities of the active device. Different examples of responses and spectra are presented for semiconductor optical...

  15. Note: An in situ method for measuring the non-linear response of a Fabry-Perot cavity

    Science.gov (United States)

    Bu, Wenhao; Liu, Mengke; Xie, Dizhou; Yan, Bo

    2016-09-01

    The transfer cavity is a very important frequency reference for laser stabilization and is widely used for applications such as precision measurements and laser cooling of ions or molecules. But the non-linear response of the piezoelectric ceramic transducer (PZT) in the Fabry-Perot cavity limits the performance of the laser stabilization. Thus, measuring and controlling such non-linearity is essential. Here we report an in situ, optical method to characterize this non-linearity by measuring the resonant signals of a dual-frequency laser. The differential measurement makes it insensitive to the laser and cavity drifts, while maintaining a very high sensitivity. It can be applied for various applications with PZTs, especially in an optical lab.

  16. An in-situ method for measuring the non-linear response of a Fabry-Perot cavity

    CERN Document Server

    Bu, Wenhao; Xie, Dizhou; Yan, Bo

    2016-01-01

    High finesse Fabry-Perot(FP) cavity is a very important frequency reference for laser stabiliza- tion, and is widely used for applications such as precision measurement, laser cooling of ions or molecules. But the non-linear response of the piezoelectric ceramic transducer (PZT) in the FP cav- ity limits the performance of the laser stabilization. Measuring and controlling such non-linearity are important. Here we report an in-situ, optical method to characterize this non-linearity by measuring the resonance signals of a dual-frequency laser. The di?erential measurement makes it insensitive to laser and cavity drifting, and has a very high sensitivity. It can be applied for various applications with PZT, especially in an optical lab.

  17. Linear and third-order nonlinear optical responses of multilayered Ag:Si{sub 3}N{sub 4} nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Toudert, J [Instituto de Ciencia de Materiales de Sevilla, CSIC, c/Americo Vespucio 49, Isla de la Cartuja, E-41092 Sevilla (Spain); Fernandez, H; Solis, J [Laser Processing Group, Instituto de Optica, CSIC, Serrano 121, E-28006 Madrid (Spain); Babonneau, D; Camelio, S; Girardeau, T, E-mail: johann.toudert@gmail.co [Laboratoire de Physique des Materiaux (PHYMAT), UMR CNRS 6630, Universite de Poitiers, Batiment SP2MI, Boulevard Marie et Pierre Curie, F-86962 Futuroscope Chasseneuil (France)

    2009-11-25

    The linear and third-order nonlinear responses of tailored Si{sub 3}N{sub 4}/Ag/Si{sub 3}N{sub 4} trilayers and (Si{sub 3}N{sub 4}/Ag){sub n}/Si{sub 3}N{sub 4} multilayers grown by alternating ion-beam sputtering have been studied by combining complementary characterization techniques such as transmission electron microscopy, spectroscopic ellipsometry and degenerate four-wave mixing. The linear optical response dominated by the surface plasmon resonance of Ag nanoparticles has been measured over the whole visible range while the third-order nonlinear susceptibility has been probed at the surface plasmon resonance wavelength. Due to the weak in-plane interaction between Ag nanoparticles, the linear and nonlinear optical responses of the Si{sub 3}N{sub 4}/Ag/Si{sub 3}N{sub 4} trilayers are mainly influenced by the size and shape of the nanoparticles. A maximum value of 1.1 x 10{sup -7} esu has been found at 635 nm for the effective third-order nonlinear susceptibility of the trilayer with the highest amount of silver. The linear optical response of the (Si{sub 3}N{sub 4}/Ag){sub n}/Si{sub 3}N{sub 4} multilayers is shown to be dominated by the surface plasmon resonance of isolated layers of weakly interacting nanoparticles at wavelengths shorter than 600 nm whereas a contribution due to vertical interactions has been shown for higher wavelengths. Below the vertical percolation threshold, their nonlinear optical response at the surface plasmon resonance wavelength is similar to the one of an isolated assembly of nanoparticles, and the effective third-order nonlinear susceptibility is slightly increased by decreasing the thickness of the Si{sub 3}N{sub 4} spacer.

  18. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  19. Response of Critical Speed to Different Macrocycle Phases during Linear Periodization on Young Swimmers

    Directory of Open Access Journals (Sweden)

    João Bartholomeu NETO

    2016-03-01

    Full Text Available Sport training programs to young swimmers have to aggregate different physical stimulus to collaborate with overall physical development, which can lead to reach best results in competitions. Linear periodization seems to be a powerful tool that allow the organization of these stimulus. However, this model has been not studied. Regarding physical capacities, aerobic fitness is inversely related with fatigue and exercise performance. Although aerobic capacity evaluation used to be expensive, critical speed (CS is easy and non - expensive tool capable to make this measurement. Thus, the aim of this study was evaluate the effects of linear periodization in CS on well - trained young swimmers. Sixteen athletes (age: 14.06  1.22 years, height: 163.52  10.99 cm, weight: 57.4  12.7 kg, body mass index: 21.24  37; 7 ♀, were underwent to a linear macrocycle training with 23 weeks divided in four mesocycles: general endurance (i.e., 4 weeks, specific endurance (i.e., 8 weeks, competitive (i.e., 7 weeks and taper (i.e., 4 weeks. Results showed significantly improve on CS after competitive and taper mesocycle phases, which was composed by higher training intensity in comparison with other macrocycle phases. Therefore, the results of the present study indicate a collaboration of mesocycle intensity on the cumulative effects of linear periodization in CS improve on young swimmers.

  20. Non-parametric system identification from non-linear stochastic response

    DEFF Research Database (Denmark)

    Rüdinger, Finn; Krenk, Steen

    2001-01-01

    An estimation method is proposed for identification of non-linear stiffness and damping of single-degree-of-freedom systems under stationary white noise excitation. Non-parametric estimates of the stiffness and damping along with an estimate of the white noise intensity are obtained by suitable p...

  1. Linear Viscoelastic and Dielectric Relaxation Response of Unentangled UPy-Based Supramolecular Networks

    DEFF Research Database (Denmark)

    Shabbir, Aamir; Javakhishvili, Irakli; Cerveny, Silvina

    2016-01-01

    Supramolecular polymers possess versatile mechanical properties and a unique ability to respond to external stimuli. Understanding the rich dynamics of such associative polymers is essential for tailoring user-defined properties in many products. Linear copolymers of 2-methoxyethyl acrylate (MEA)...

  2. Linear Viscoelastic and Dielectric Relaxation Response of Unentangled UPy-Based Supramolecular Networks

    DEFF Research Database (Denmark)

    Shabbir, Aamir; Javakhishvili, Irakli; Cerveny, Silvina;

    2016-01-01

    Supramolecular polymers possess versatile mechanical properties and a unique ability to respond to external stimuli. Understanding the rich dynamics of such associative polymers is essential for tailoring user-defined properties in many products. Linear copolymers of 2-methoxyethyl acrylate (MEA)...

  3. Response of Non-Linear Systems to Renewal Impulses by Path Integration

    DEFF Research Database (Denmark)

    Nielsen, Søren R.K.; Iwankiewicz, R.

    The cell-to-cell mapping (path integration) technique has been devised for MDOF non-linear and non-hysteretic systems subjected to random trains of impulses driven by an ordinary renewal point process with gamma-distributed integer parameter interarrival times (an Erlang process). Since the renewal...... additional discrete-valued state variables for which the stochastic equations are also formulated....

  4. Calculation of Excore Detector Responses upon Control Rods Movement in PGSFR

    Energy Technology Data Exchange (ETDEWEB)

    Ha, Pham Nhu Viet; Lee, Min Jae; Kang, Chang Moo; Kim, Sang Ji [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-05-15

    The Prototype Generation-IV Sodium-cooled Fast Reactor (PGSFR) safety design concept, which aims at achieving IAEA's safety objectives and GIF's safety goals for Generation-IV reactor systems, is mainly focused on the defense in depth for accident detection, prevention, control, mitigation and termination. In practice, excore neutron detectors are widely used to determine the spatial power distribution and power level in a nuclear reactor core. Based on the excore detector signals, the reactor control and protection systems infer the corresponding core power and then provide appropriate actions for safe and reliable reactor operation. To this end, robust reactor power monitoring, control and core protection systems are indispensable to prevent accidents and reduce its detrimental effect should one occur. To design such power monitoring and control systems, numerical investigation of excore neutron detector responses upon various changes in the core power level/distribution and reactor conditions is required in advance. In this study, numerical analysis of excore neutron detector responses (DRs) upon control rods (CRs) movement in PGSFR was carried out. The objective is to examine the sensitivity of excore neutron detectors to the core power change induced by moving CRs and thereby recommend appropriate locations to locate excore neutron detectors for the designing process of the PGSFR power monitoring systems. Section 2 describes the PGSFR core model and calculation method as well as the numerical results for the excore detector spatial weighting functions, core power changes and detector responses upon various scenarios of moving CRs in PGSFR. The top detector is conservatively safe because it overestimated the core power level. However, the lower and bottom detectors still functioned well in this case because they exhibited a minor underestimation of core power of less than ∼0.5%. As a secondary CR was dropped into the core, the lower detector was

  5. Linear and nonlinear optical response of one-dimensional semiconductors: finite-size and Franz–Keldysh effects

    Science.gov (United States)

    Bonabi, Farzad; Pedersen, Thomas G.

    2017-04-01

    The dipole moment formalism for the optical response of finite electronic structures breaks down in infinite ones, for which a momentum-based method is better suited. Focusing on simple chain structures, we compare the linear and nonlinear optical response of finite and infinite one-dimensional semiconductors. This comparison is then extended to cases including strong electro-static fields breaking translational invariance. For large electro-static fields, highly non-perturbative Franz–Keldysh (FK) features are observed in both linear and nonlinear spectra. It is demonstrated that dipole and momentum formalisms agree in the limit of large structures provided the intraband momentum contributions are carefully treated. This convergence is established even in the presence of non-perturbative electro-static fields.

  6. Analytical expression for position sensitivity of linear response beam position monitor having inter-electrode cross talk

    Science.gov (United States)

    Kumar, Mukesh; Ojha, A.; Garg, A. D.; Puntambekar, T. A.; Senecha, V. K.

    2017-02-01

    According to the quasi electrostatic model of linear response capacitive beam position monitor (BPM), the position sensitivity of the device depends only on the aperture of the device and it is independent of processing frequency and load impedance. In practice, however, due to the inter-electrode capacitive coupling (cross talk), the actual position sensitivity of the device decreases with increasing frequency and load impedance. We have taken into account the inter-electrode capacitance to derive and propose a new analytical expression for the position sensitivity as a function of frequency and load impedance. The sensitivity of a linear response shoe-box type BPM has been obtained through simulation using CST Studio Suite to verify and confirm the validity of the new analytical equation. Good agreement between the simulation results and the new analytical expression suggest that this method can be exploited for proper designing of BPM.

  7. Numerical tailoring of linear response from plasmonic nano-resonators grown on a layer of polystyrene spheres

    Energy Technology Data Exchange (ETDEWEB)

    Benedetti, A., E-mail: alessio.benedetti@uniroma1.it; Belardini, A.; Veroli, A.; Centini, M.; Sibilia, C. [Sapienza Università di Roma, Via A. Scarpa 14, I-00161 Roma (Italy)

    2014-10-28

    We developed a geometrical method to reproduce the morphology of hybrid structures composed by self-ordered dielectric nanospheres covered by anisotropic plasmonic structures. Numerical analysis allowed to investigate the optical response of the considered system, and to identify the relevant parameters to achieve efficient and versatile light manipulation. In particular, we show that the overall structure, acting as a hybrid plasmonic-photonics meta-surface, can be engineered in order to maximize its linear and circular dichroic behavior at optical frequencies.

  8. Number-conserving linear response study of low-velocity ion stopping in a collisional magnetized classical plasma

    Directory of Open Access Journals (Sweden)

    Nersisyan Hrachya B.

    2013-11-01

    Full Text Available The low-velocity stopping power of ions in a magnetized collisional plasma is studied through the linear response theory. The collisions are taken into account through a number-conserving relaxation time approximation. One of the major objectives of this study is to compare and contrast our theoretical results with those obtained through a diffusion coefficient formulation based on Dufty-Berkovsky relation.

  9. Evaluation of linearity of response and angular dependence of an ionization chamber for dosimetry in computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Perini, Ana P.; Neves, Lucio P.; Xavier, Marcos; Caldas, Linda V.E., E-mail: mxavier@ipen.b, E-mail: lcaldas@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Khoury, Helen J., E-mail: khoury@ufpe.b [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Energia Nuclear

    2011-07-01

    In this paper a pencil-type ionization chamber designed and manufactured at Instituto de Pesquisas Energeticas e Nucleares was evaluated for dosimetric applications in computed tomography beams. To evaluate the performance of this chamber two tests were undertaken: linearity of response and angular dependence. The results obtained in these tests showed good results, within the international recommendations. Moreover, this homemade ionization chamber is easy to manufacture, of low cost and efficient. (author)

  10. The stability of a predator-prey system with linear mass-action functional response perturbed by white noise.

    Science.gov (United States)

    Zhang, Qiumei; Wen, Xiangdan; Jiang, Daqing; Liu, Zhenwen

    The present paper deals with the problem of an ecoepidemiological model with linear mass-action functional response perturbed by white noise. The essential mathematical features are analyzed with the help of the stochastic stability, its long time behavior around the equilibrium of deterministic ecoepidemiological model, and the stochastic asymptotic stability by Lyapunov analysis methods. Numerical simulations for a hypothetical set of parameter values are presented to illustrate the analytical findings.

  11. Nonlinear elastic response of strong solids: First-principles calculations of the third-order elastic constants of diamond

    Science.gov (United States)

    Hmiel, A.; Winey, J. M.; Gupta, Y. M.; Desjarlais, M. P.

    2016-05-01

    Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.

  12. Ecological versus case-control studies for testing a linear-no threshold dose-response relationship.

    Science.gov (United States)

    Cohen, B L

    1990-09-01

    The two basic problems with ecological studies are (A) individuals studied are not necessarily the individuals who are at risk, and (B) they are very vulnerable to confounding factors. It is shown that where the study is designed to test a linear-no threshold dose-response theory, (A) does not apply. Where the ecological study deals with the average dose and response in a large number of US counties, the available data and computer capability for reducing effects of confounders are so powerful that (B) may be no more important for the ecological than for a case-control study. The migration problem is treated and found to be relatively unimportant.

  13. Open-loop frequency response analysis of a wind turbine using a high-order linear aeroelastic model

    DEFF Research Database (Denmark)

    Sønderby, Ivan Bergquist; Hansen, Morten Hartvig

    2014-01-01

    Wind turbine controllers are commonly designed on the basis of low-order linear models to capture the aeroelastic wind turbine response due to control actions and disturbances. This paper characterizes the aeroelastic wind turbine dynamics that influence the open-loop frequency response from gene......-minimum phase zeros below the frequency of the first drivetrain mode. To correctly predict the non-minimum phase zeros, it is essential to include lateral tower and blade flap degrees of freedom. Copyright © 2013 John Wiley & Sons, Ltd....

  14. Precision Interval Estimation of the Response Surface by Means of an Integrated Algorithm of Neural Network and Linear Regression

    Science.gov (United States)

    Lo, Ching F.

    1999-01-01

    The integration of Radial Basis Function Networks and Back Propagation Neural Networks with the Multiple Linear Regression has been accomplished to map nonlinear response surfaces over a wide range of independent variables in the process of the Modem Design of Experiments. The integrated method is capable to estimate the precision intervals including confidence and predicted intervals. The power of the innovative method has been demonstrated by applying to a set of wind tunnel test data in construction of response surface and estimation of precision interval.

  15. Comparison of the dynamic response of the ACS and SLS models for linear viscoelasticity

    Energy Technology Data Exchange (ETDEWEB)

    Pound, M.J.; Chin, R.C.Y.; Hedstrom, G.W.

    1984-01-01

    Using asymptotic analysis and numerical computation, the authors compare the behavior of the three-parameter viscoelastic model proposed by Achenbach and Chao (ACS) with that of the Standard Linear Solid (SLS) in one-dimensional wave propagation. Their study shows that the models behave very similarly in both the near and far fields and that the much simpler form of the fundamental solution for the Achenbach-Chao model may make it preferable in many applications. 8 references, 3 figures, 1 table.

  16. Coupled-Cluster and Linear-Response Time-Dependent Density-Functional Theory Perspectives on Particle-Particle Random-Phase Approximation

    Science.gov (United States)

    Peng, Degao; van Aggelen, Helen; Steinmann, Stephan; Yang, Yang; Yang, Weitao; Duke University Team

    2014-03-01

    The particle-particle random-phase approximation (pp-RPA) recently attracts extensive interests in quantum chemistry recently. Pp-RPA is a versatile model to calculate ground-state correlation energies, and double ionization potential/double electron affinity. We inspect particle-particle random-phase approximation in different perspectives to further understand its theoretical fundamentals. Viewed as summation of all ladder diagrams, the pp-RPA correlation energy is proved to be analytically equivalent to the ladder coupled-cluster doubles (ladder-CCD) theory. With this equivalence, we can make use of various well-established coupled-cluster techniques to study pp-RPA. Furthermore, we establish linear-response time-dependent density-functional theory with pairing fields (TDDFT-PF), where pp-RPA can be interpreted as the mean-field approximation to a general theory. TDDFT-PF is closely related to the density-functional theory of superconductors, but is applied to normal systems to capture exact N plus/minus 2 excitations. In the linear-response regime, both the adiabatic and non-adiabatic TDDFT-PF equations are established. This sets the fundamentals for further density-functional developments aiming for pp-RPA. These theoretical perspectives will be very helpful for future study.

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

    DEFF Research Database (Denmark)

    Abrikosov, I. A.; Skriver, Hans Lomholt

    1993-01-01

    energies and work functions for three fcc-based alloys (Cu-Ni, Ag-Pd, and Au-Pt) over the complete concentration range. The calculated mixing enthalpies for the Ag-Pd and Au-Pt systems agrees with experimental values, and the calculated concentration dependence of the lattice parameters agrees...... with experiment for all three systems. We find that the calculated surface energies and work functions in the unsegregated case exhibit a small positive deviation from a linear concentration dependence. Finally, we performed a segregation analysis based on the calculated surface energies by means of a simple...

  18. No Evidence for a Low Linear Energy Transfer Adaptive Response in Irradiated RKO Cells

    Energy Technology Data Exchange (ETDEWEB)

    Sowa, Marianne B.; Goetz, Wilfried; Baulch, Janet E.; Lewis, Adam J.; Morgan, William F.

    2011-01-06

    It has become increasingly evident from reports in the literature that there are many confounding factors that are capable of modulating radiation induced non-targeted responses such as the bystander effect and the adaptive response. In this paper we examine recent data that suggest that the observation of non-targeted responses may not be universally observable for differing radiation qualities. We have conducted a study of the adaptive response following low LET exposures for human colon carcinoma cells and failed to observe adaption for the endpoints of clonogenic survival or micronucleus formation.

  19. A new method for predicting response in complex linear systems. II. [under random or deterministic steady state excitation

    Science.gov (United States)

    Bogdanoff, J. L.; Kayser, K.; Krieger, W.

    1977-01-01

    The paper describes convergence and response studies in the low frequency range of complex systems, particularly with low values of damping of different distributions, and reports on the modification of the relaxation procedure required under these conditions. A new method is presented for response estimation in complex lumped parameter linear systems under random or deterministic steady state excitation. The essence of the method is the use of relaxation procedures with a suitable error function to find the estimated response; natural frequencies and normal modes are not computed. For a 45 degree of freedom system, and two relaxation procedures, convergence studies and frequency response estimates were performed. The low frequency studies are considered in the framework of earlier studies (Kayser and Bogdanoff, 1975) involving the mid to high frequency range.

  20. Calculation of the Energy Dependence of Dosimeter Response to Ionizing Photons

    DEFF Research Database (Denmark)

    Miller, Arne; McLaughlin, W. L.

    1982-01-01

    Using a program in BASIC applied to a desk-top calculator, simplified calculations provide approximate energy dependence correction factors of dosimeter readings of absorbed dose according to Bragg-Gray cavity theories. Burlin's general cavity theory is applied in the present calculations, and ce...... as given here are available for certain dosimeter probe materials and combinations used with intermediate energy photon spectra (0.01–100 MeV)....

  1. FORTRAN programs for calculating nonlinear seismic ground response in two dimensions

    Science.gov (United States)

    Joyner, W.B.

    1978-01-01

    The programs described here were designed for calculating the nonlinear seismic response of a two-dimensional configuration of soil underlain by a semi-infinite elastic medium representing bedrock. There are two programs. One is for plane strain motions, that is, motions in the plane perpendicular to the long axis of the structure, and the other is for antiplane strain motions, that is motions parallel to the axis. The seismic input is provided by specifying what the motion of the rock-soil boundary would be if the soil were absent and the boundary were a free surface. This may be done by supplying a magnetic tape containing the values of particle velocity for every boundary point at every instant of time. Alternatively, a punch card deck may be supplied giving acceleration values at every instant of time. In the plane strain program it is assumed that the acceleration values apply simultaneously to every point on the boundary; in the antiplane strain program it is assumed that the acceleration values characterize a plane shear wave propagating upward in the underlying elastic medium at a specified angle with the vertical. The nonlinear hysteretic behavior of the soil is represented by a three-dimensional rheological model. A boundary condition is used which takes account of finite rigidity in the elastic substratum. The computations are performed by an explicit finite-difference scheme that proceeds step by step in space and time. Computations are done in terms of stress departures from an unspecified initial state. Source listings are provided here along with instructions for preparing the input. A more detailed discussion of the method is presented elsewhere.

  2. Use of non-linear models for the seismic assessment of existing buildings; Utilisation de modeles de calcul non lineaires pour la reevaluation sismique des batiments existants

    Energy Technology Data Exchange (ETDEWEB)

    Combescure, D.; Sollogoub, P.; Jeanvoine, E.; Politopoulos, I

    2000-07-01

    Models for the sizing of new structures are more and more reliable. Meanwhile the seismic prediction of an old building is a more complex problem. The non-linear displacements have to be take into account in the sizing codes. The CEA developed assessment methods of these non-linear deformations. This paper presents the different non-linear models, their particularities and two examples of structure analysis. (A.L.B.)

  3. Linear regression

    CERN Document Server

    Olive, David J

    2017-01-01

    This text covers both multiple linear regression and some experimental design models. The text uses the response plot to visualize the model and to detect outliers, does not assume that the error distribution has a known parametric distribution, develops prediction intervals that work when the error distribution is unknown, suggests bootstrap hypothesis tests that may be useful for inference after variable selection, and develops prediction regions and large sample theory for the multivariate linear regression model that has m response variables. A relationship between multivariate prediction regions and confidence regions provides a simple way to bootstrap confidence regions. These confidence regions often provide a practical method for testing hypotheses. There is also a chapter on generalized linear models and generalized additive models. There are many R functions to produce response and residual plots, to simulate prediction intervals and hypothesis tests, to detect outliers, and to choose response trans...

  4. The modernization paradigm based on monistic multi-linear theory: a response to some comments

    Institute of Scientific and Technical Information of China (English)

    Dong Zhenghua

    2006-01-01

    Long before 1979,Chinese historical research had been dominated by the theory of "the Five Modes of Production",according to which the whole Chinese history as well as the other parts of the world had been developed from the first MOD to the last one by one.The modernization theories prevailed during the 1950s and the 1960s,bringing about another uni-linear model of historical changes.For example,W.W.Rostow designed a five-stage process as a universal frame work of economic development,based on which each society could find its position in this uni-line.The task of the less developed societies is just to introduce modernity from the modernized societies so that they can make some developments.Thus modernization is a uni-direction movement as well as a uni-linear process.After 1979,modernization as a new paradigm has been accepted by an increasing number of Chinese historians.The increasing depth and breadth of the academic researches have encouraged such an acceptance,but,admittedly,as a new conceptual system that corresponded to the historic breakthrough and the new direction towards modernization in China.This acceptance also showed the "crisis of paradigm",that is,the contradiction between the new themes and the old ones that had dominated Chinese humanities and social sciences.The modernization paradigm based on monistic multi-linear theory considers modernization as a unique breakthrough in history,a great transformation around the whole world,and a historical process that does not have a given ultimate aim and value but different models and routes.The monistic multi-finear theory on historical development is open and all-embracing in historical studies.A variety of historical paradigms is favorable to prosperity of Chinese history.

  5. Non-linear analysis of body responses to functional electrical stimulation on hemiplegic subjects.

    Science.gov (United States)

    Yu, W W; Acharya, U R; Lim, T C; Low, H W

    2009-08-01

    Functional electrical stimulation (FES) is a method of applying low-level electrical currents to restore or improve body functions lost through nervous system impairment. FES is applied to peripheral nerves that control specific muscles or muscle groups. Application of advanced signal computing techniques to the medical field has helped to achieve practical solutions to the health care problems accurately. The physiological signals are essentially non-stationary and may contain indicators of current disease, or even warnings about impending diseases. These indicators may be present at all times or may occur at random on the timescale. However, to study and pinpoint these subtle changes in the voluminous data collected over several hours is tedious. These signals, e.g. walking-related accelerometer signals, are not simply linear and involve non-linear contributions. Hence, non-linear signal-processing methods may be useful to extract the hidden complexities of the signal and to aid physicians in their diagnosis. In this work, a young female subject with major neuromuscular dysfunction of the left lower limb, which resulted in an asymmetric hemiplegic gait, participated in a series of FES-assisted walking experiments. Two three-axis accelerometers were attached to her left and right ankles and their corresponding signals were recorded during FES-assisted walking. The accelerometer signals were studied in three directions using the Hurst exponent H, the fractal dimension (FD), the phase space plot, and recurrence plots (RPs). The results showed that the H and FD values increase with increasing FES, indicating more synchronized variability due to FES for the left leg (paralysed leg). However, the variation in the normal right leg is more chaotic on FES.

  6. Calculation of response and thindown of V-79 cell for ion irradiation

    Institute of Scientific and Technical Information of China (English)

    CHEN Li-Xin; LIU Xiao-Wei

    2004-01-01

    A cellular survival model and the cross section calculation with low and high LET for ion irradiation were presented. Based on our formula of surviving fraction calculation, the survival data of Chinese hamster cell (V-79)for ion irradiation including He, Li, B, C, O, Ne and Ar were calculated; the cross sections for ion irradiation including He, Ni, C, Ar, Kr, Xe and U were shown. The calculated results show that the presented model is a good description of radiation effects of V-79 cell for different ion irradiation. In this model splitting energy between ion-kill mode and gamma-kill model is avoided, the calculated results of cross section needn't be multiplied by a factor to fit the experimental data.

  7. Enhanced linear and nonlinear optical phase response of AlGaAs microring resonators.

    Science.gov (United States)

    Heebner, John E; Lepeshkin, Nick N; Schweinsberg, Aaron; Wicks, G W; Boyd, Robert W; Grover, Rohit; Ho, P T

    2004-04-01

    We have constructed and characterized several optical microring resonators with scale sizes of the order of 10 microm. These devices are intended to serve as building blocks for engineerable linear and nonlinear photonic media. Light is guided vertically by an epitaxially grown structure and transversely by deeply etched air-clad sidewalls. We report on the spectral phase transfer characteristics of such resonators. We also report the observation of a pi-rad Kerr nonlinear phase shift accumulated in a single compact ring resonator evidenced by all-optical switching between output ports of a resonator-enhanced Mach-Zehnder interferometer.

  8. Atypical response to treatment in linear IgA bullous dermatosis of childhood: Revision of literature.

    Science.gov (United States)

    Moleiro, Susana; Santos, Vera; Calha, Manuela; Pessoa, Graça

    2011-06-15

    A three-year-old boy presented with 2 months of worsening skin lesions characterized by multiple clear vesicles and bullae. The histopathological and immunohistochemical examinations revealed changes consistent with linear IgA bullous dermatosis of childhood. Treatment with dapsone and prednisolone resulted in gradual clinical improvement. However, within a week of therapy he presented with diabetic ketoacidosis, the onset of type I diabetes mellitus. Since then, keeping this child asymptomatic has been a challenge. This case emphasizes the importance of close monitoring of patients taking systemic corticosteroids; the coexistence of other immune mediated conditions may influence the success of treatment.

  9. Spatially variable water table recharge and the hillslope hydrologic response: Analytical solutions to the linearized hillslope Boussinesq equation

    Science.gov (United States)

    Dralle, David N.; Boisramé, Gabrielle F. S.; Thompson, Sally E.

    2014-11-01

    The linearized hillslope Boussinesq equation, introduced by Brutsaert (1994), describes the dynamics of saturated, subsurface flow from hillslopes with shallow, unconfined aquifers. In this paper, we use a new analytical technique to solve the linearized hillslope Boussinesq equation to predict water table dynamics and hillslope discharge to channels. The new solutions extend previous analytical treatments of the linearized hillslope Boussinesq equation to account for the impact of spatiotemporal heterogeneity in water table recharge. The results indicate that the spatial character of recharge may significantly alter both steady state subsurface storage characteristics and the transient hillslope hydrologic response, depending strongly on similarity measures of controls on the subsurface flow dynamics. Additionally, we derive new analytical solutions for the linearized hillslope-storage Boussinesq equation and explore the interaction effects of recharge structure and hillslope morphology on water storage and base flow recession characteristics. A theoretical recession analysis, for example, demonstrates that decreasing the relative amount of downslope recharge has a similar effect as increasing hillslope convergence. In general, the theory suggests that recharge heterogeneity can serve to diminish or enhance the hydrologic impacts of hillslope morphology.

  10. Non-linear Membrane Properties in Entorhinal Cortical Stellate Cells Reduce Modulation of Input-Output Responses by Voltage Fluctuations.

    Science.gov (United States)

    Fernandez, Fernando R; Malerba, Paola; White, John A

    2015-04-01

    The presence of voltage fluctuations arising from synaptic activity is a critical component in models of gain control, neuronal output gating, and spike rate coding. The degree to which individual neuronal input-output functions are modulated by voltage fluctuations, however, is not well established across different cortical areas. Additionally, the extent and mechanisms of input-output modulation through fluctuations have been explored largely in simplified models of spike generation, and with limited consideration for the role of non-linear and voltage-dependent membrane properties. To address these issues, we studied fluctuation-based modulation of input-output responses in medial entorhinal cortical (MEC) stellate cells of rats, which express strong sub-threshold non-linear membrane properties. Using in vitro recordings, dynamic clamp and modeling, we show that the modulation of input-output responses by random voltage fluctuations in stellate cells is significantly limited. In stellate cells, a voltage-dependent increase in membrane resistance at sub-threshold voltages mediated by Na+ conductance activation limits the ability of fluctuations to elicit spikes. Similarly, in exponential leaky integrate-and-fire models using a shallow voltage-dependence for the exponential term that matches stellate cell membrane properties, a low degree of fluctuation-based modulation of input-output responses can be attained. These results demonstrate that fluctuation-based modulation of input-output responses is not a universal feature of neurons and can be significantly limited by subthreshold voltage-gated conductances.

  11. Investigation of chromophore-chromophore interaction by electro-optic measurements, linear dichroism, x-ray scattering, and density-functional calculations

    DEFF Research Database (Denmark)

    Apitz, Dirk; Bertram, R.P.; Benter, N.;

    2005-01-01

    Free-beam interferometry and angle-resolved absorption spectra are used to investigate the linear electro-optic coefficients and the linear dichroism in photoaddressable bis-azo copolymer thin films. From the first- and second order parameters deduced, the chromophore orientation distribution is ...

  12. A Stream Function Theory Based Calculation of Wave Kinematics for Very Steep Waves Using a Novel Non-linear Stretching Technique

    DEFF Research Database (Denmark)

    Stroescu, Ionut Emanuel; Sørensen, Lasse; Frigaard, Peter Bak

    2016-01-01

    A non-linear stretching method was implemented for stream function theory to solve wave kinematics for physical conditions close to breaking waves in shallow waters, with wave heights limited by the water depth. The non-linear stretching method proves itself robust, efficient and fast, showing good...

  13. Nonlinear optics of complex plasmonic structures: linear and third-order optical response of orthogonally coupled metallic nanoantennas

    Science.gov (United States)

    Metzger, Bernd; Hentschel, Mario; Nesterov, Maxim; Schumacher, Thorsten; Lippitz, Markus; Giessen, Harald

    2016-04-01

    We investigate the polarization-resolved linear and third-order optical response of plasmonic nanostructure arrays that consist of orthogonally coupled gold nanoantennas. By rotating the incident light polarization direction, either one of the two eigenmodes of the coupled system or a superposition of the eigenmodes can be excited. We find that when an eigenmode is driven by the external light field, the generated third-harmonic signals exhibit the same polarization direction as the fundamental field. In contrast, when a superposition of the two eigenmodes is excited, third-harmonic can efficiently be radiated at the perpendicular polarization direction. Furthermore, the interference of the coherent third-harmonic signals radiated from both nanorods proves that the phase between the two plasmonic oscillators changes in the third-harmonic signal over 3π when the laser is spectrally tuned over the resonance, rather than over π as in the case of the fundamental field. Finally, almost all details of the linear and the nonlinear spectra can be described by an anharmonic coupled oscillator model, which we discuss in detail and which provides deep insight into the linear and the nonlinear optical response of coupled plasmonic nanoantennas.

  14. Subharmonic Response of Linear Vibroimpact System with Fractional Derivative Damping to a Randomly Disrobed Periodic Excitation

    Directory of Open Access Journals (Sweden)

    Haiwu Rong

    2015-01-01

    Full Text Available The subharmonic response of single-degree-of-freedom vibroimpact oscillator with fractional derivative damping and one-sided barrier under narrow-band random excitation is investigated. With the help of a special Zhuravlev transformation, the system is reduced to one without impacts, thereby permitting the applications of asymptotic averaging over the period for slowly varying random process. The analytical expression of the response amplitude is obtained in the case without random disorder, while only the approximate analytical expressions for the steady-state moments of the response amplitude are obtained in the case with random disorder. The effects of the fractional order derivative term, damping term, random disorder, and the coefficient of restitution and other system parameters on the system response are discussed. Theoretical analyses and numerical simulations show that fractional derivative makes both the system damping and stiffness coefficients increase, such that it changes the system parameters region at which the response amplitude reaches the maximum. The system energy loss in collision is equivalent to increasing the damping coefficient of the system. System response amplitude will increase when the excitation frequency is close to the resonant frequency and will decay rapidly when the excitation frequency gradually deviates from the resonance frequency.

  15. Complex motor task associated with non-linear BOLD responses in cerebro-cortical areas and cerebellum.

    Science.gov (United States)

    Alahmadi, Adnan A S; Samson, Rebecca S; Gasston, David; Pardini, Matteo; Friston, Karl J; D'Angelo, Egidio; Toosy, Ahmed T; Wheeler-Kingshott, Claudia A M

    2016-06-01

    Previous studies have used fMRI to address the relationship between grip force (GF) applied to an object and BOLD response. However, whilst the majority of these studies showed a linear relationship between GF and neural activity in the contralateral M1 and ipsilateral cerebellum, animal studies have suggested the presence of non-linear components in the GF-neural activity relationship. Here, we present a methodology for assessing non-linearities in the BOLD response to different GF levels, within primary motor as well as sensory and cognitive areas and the cerebellum. To be sensitive to complex forms, we designed a feasible grip task with five GF targets using an event-related visually guided paradigm and studied a cohort of 13 healthy volunteers. Polynomial functions of increasing order were fitted to the data. (1) activated motor areas irrespective of GF; (2) positive higher-order responses in and outside M1, involving premotor, sensory and visual areas and cerebellum; (3) negative correlations with GF, predominantly involving the visual domain. Overall, our results suggest that there are physiologically consistent behaviour patterns in cerebral and cerebellar cortices; for example, we observed the presence of a second-order effect in sensorimotor areas, consistent with an optimum metabolic response at intermediate GF levels, while higher-order behaviour was found in associative and cognitive areas. At higher GF levels, sensory-related cortical areas showed reduced activation, interpretable as a redistribution of the neural activity for more demanding tasks. These results have the potential of opening new avenues for investigating pathological mechanisms of neurological diseases.

  16. Dose-response regressions for algal growth and similar continuous endpoints: Calculation of effective concentrations

    DEFF Research Database (Denmark)

    Christensen, Erik R.; Kusk, Kresten Ole; Nyholm, Niels

    2009-01-01

    % inhibition). For illustration, data from closed, freshwater algal assays are analyzed using the green alga Pseudokirchneriella subcapitata with growth rate as the response parameter. Dose-response regressions for four test chemicals (tetraethylammonium bromide, musculamine, benzonitrile, and 4...

  17. Time correlation function and finite field approaches to the calculation of the fifth order Raman response in liquid xenon.

    Science.gov (United States)

    DeVane, Russell; Space, Brian; Jansen, Thomas L C; Keyes, T

    2006-12-21

    The fifth order, two-dimensional Raman response in liquid xenon is calculated via a time correlation function (TCF) theory and the numerically exact finite field method. Both employ classical molecular dynamics simulations. The results are shown to be in excellent agreement, suggesting the efficacy of the TCF approach, in which the response function is written approximately in terms of a single classical multitime TCF.

  18. Relative Responses of Noble Gases Using a Pulsed Discharge Helium Photoionization Detector:Theoretical Calculation and Experimental Determination

    Institute of Scientific and Technical Information of China (English)

    ZHANG Hai-tao; WU Di; ZHANG Li-xing

    2008-01-01

    The relative response factors(RRFs) for noble gas(Ng) were determined on a pulsed discharge helium photoionization detector,Using ab initio method,the atomic orbitals of noble gas were calculated and used to determine the number of ionizable electrons on the basis of the continuous emission of He2,The molar responses of noble gases is well correlated with the number of ionizable electrons.

  19. Pancreatic beta cell function increases in a linear dose-response manner following exercise training in adults with prediabetes

    DEFF Research Database (Denmark)

    Malin, Steven K; Solomon, Thomas; Blaszczak, Alecia

    2013-01-01

    composition (dual-energy x-ray absorptiometry and computed tomography) were also measured before and after the intervention. Exercise dose was computed using VO2-heart rate derived linear-regression equations. Subjects expended 474.5±8.8 kcal/session (2372.5±44.1 kcal/week) during the intervention, and lost...... ~8% body weight. Exercise increased first and second phase DI (P2000 kcal/week) are necessary to enhance beta-cell function in adults with poor insulin secretion capacity.......While some studies suggest that a linear dose-response relationship exists between exercise and insulin sensitivity, the exercise dose required to enhance pancreatic beta-cell function is unknown. Thirty-five older, obese adults with prediabetes underwent a progressive 12-week supervised exercise...

  20. All-Printed Thin-Film Transistor Based on Purified Single-Walled Carbon Nanotubes with Linear Response

    Directory of Open Access Journals (Sweden)

    Guiru Gu

    2011-01-01

    Full Text Available We report an all-printed thin-film transistor (TFT on a polyimide substrate with linear transconductance response. The TFT is based on our purified single-walled carbon nanotube (SWCNT solution that is primarily consists of semiconducting carbon nanotubes (CNTs with low metal impurities. The all-printed TFT exhibits a high ON/OFF ratio of around 103 and bias-independent transconductance over a certain gate bias range. Such bias-independent transconductance property is different from that of conventional metal-oxide-semiconductor field-effect transistors (MOSFETs due to the special band structure and the one-dimensional (1D quantum confined density of state (DOS of CNTs. The bias-independent transconductance promises modulation linearity for analog electronics.

  1. COMET-PE: an incident fluence response expansion transport method for radiotherapy calculations

    Science.gov (United States)

    Hayward, Robert M.; Rahnema, Farzad

    2013-05-01

    Accurate dose calculation is a central component of radiotherapy treatment planning. A new method of dose calculation has been developed based on transport theory and validated by comparison to Monte Carlo methods. The coarse mesh transport method has been extended to allow coupled photon-electron transport in 3D. The method combines stochastic pre-computation with a deterministic solver to achieve high accuracy and precision. To enhance the method for radiotherapy calculations, a new angular basis was derived, and an analytical source treatment was developed. Validation was performed by comparison to DOSXYZnrc using a heterogeneous interface phantom composed of water, aluminum, and lung. Calculations of both kinetic energy released per unit mass and dose were compared. Good agreement was found with a maximum error and root mean square relative error of less than 1.5% for all cases. The results show that the new method achieves an accuracy comparable to Monte Carlo.

  2. Aging and linear response in the Hébraud-Lequeux model for amorphous rheology

    Science.gov (United States)

    Sollich, Peter; Olivier, Julien; Bresch, Didier

    2017-04-01

    We analyse the aging dynamics of the Hébraud-Lequeux model, a self-consistent stochastic model for the evolution of local stress in an amorphous material. We show that the model exhibits initial-condition dependent freezing: the stress diffusion constant decays with time as D˜ 1/{{t}2} during aging so that the cumulative amount of memory that can be erased, which is given by the time integral of D(t), is finite. Accordingly the shear stress relaxation function, which we determine in the long-time regime, only decays to a plateau and becomes progressively elastic as the system ages. The frequency-dependent shear modulus exhibits a corresponding overall decay of the dissipative part with system age, while the characteristic relaxation times scale linearly with age as expected.

  3. An ultra wide dynamic range CMOS image sensor with a linear response

    Science.gov (United States)

    Park, Jong Ho; Mase, Mitsuhito; Kawahito, Shoji; Sasaki, Masaaki; Wakamori, Yasuo; Ohta, Yukihiro

    2006-02-01

    An ultra wide dynamic range (WDR) CMOS image sensor (CIS) and the details of evaluation are presented. The proposed signal readout technique of extremely short accumulation (ESA) enables the dynamic range of image sensor to be expanded up to 146dB. Including the ESA signals, total of 4 different accumulation time signals are read out in one frame period based on burst readout technique. To achieve the high-speed signal readout required for the multiple exposure signals, column parallel A/D converters are integrated at the upper and lower sides of pixel arrays. The improved 12-bits cyclic ADCs with a built-in correlated double sampling (CDS) circuit has the differential non-linearity (DNL) of +/-0.3LSB.

  4. Characterization of Photon-Counting Detector Responsivity for Non-Linear Two-Photon Absorption Process

    Science.gov (United States)

    Sburlan, S. E.; Farr, W. H.

    2011-01-01

    Sub-band absorption at 1550 nm has been demonstrated and characterized on silicon Geiger mode detectors which normally would be expected to have no response at this wavelength. We compare responsivity measurements to singlephoton absorption for wavelengths slightly above the bandgap wavelength of silicon (approx. 1100 microns). One application for this low efficiency sub-band absorption is in deep space optical communication systems where it is desirable to track a 1030 nm uplink beacon on the same flight terminal detector array that monitors a 1550 nm downlink signal for pointingcontrol. The currently observed absorption at 1550 nm provides 60-70 dB of isolation compared to the response at 1064 nm, which is desirable to avoid saturation of the detector by scattered light from the downlink laser.

  5. Linear Response of Field-Aligned Currents to the Interplanetary Electric Field

    DEFF Research Database (Denmark)

    Weimer, D. R.; R. Edwards, T.; Olsen, Nils

    2017-01-01

    Many studies that have shown that the ionospheric, polar cap electric potentials (PCEP) exhibit a “saturation” behavior in response to the level of the driving by the solar wind. As the magnitude of the interplanetary magnetic field (IMF) and electric field (IEF) increase, the PCEP response...... of the field-aligned currents (FAC) with the solar wind/magnetosphere/ionosphere system has a role. As the FAC are more difficult to measure, their behavior in response to the level of the IEF has not been investigated as thoroughly. In order to resolve the question of whether or not the FAC also exhibit...... saturation, we have processed the magnetic field measurements from the Ørsted, CHAMP, and Swarm missions, spanning more than a decade. As the amount of current in each region needs to be known, a new technique is used to separate and sum the current by region, widely known as R0, R1, and R2. These totals...

  6. Characterization of Photon-Counting Detector Responsivity for Non-Linear Two-Photon Absorption Process

    Science.gov (United States)

    Sburlan, S. E.; Farr, W. H.

    2011-01-01

    Sub-band absorption at 1550 nm has been demonstrated and characterized on silicon Geiger mode detectors which normally would be expected to have no response at this wavelength. We compare responsivity measurements to singlephoton absorption for wavelengths slightly above the bandgap wavelength of silicon (approx. 1100 microns). One application for this low efficiency sub-band absorption is in deep space optical communication systems where it is desirable to track a 1030 nm uplink beacon on the same flight terminal detector array that monitors a 1550 nm downlink signal for pointingcontrol. The currently observed absorption at 1550 nm provides 60-70 dB of isolation compared to the response at 1064 nm, which is desirable to avoid saturation of the detector by scattered light from the downlink laser.

  7. Synthesis, characterization and non-linear optical response of organophilic carbon dots

    KAUST Repository

    Bourlinos, Athanasios B.

    2013-09-01

    For the first time ever we report the nonlinear optical (NLO) properties of carbon dots (C-dots). The C-dots for these experiments were synthesized by mild pyrolysis of lauryl gallate. The resulting C-dots bear lauryl chains and, hence, are highly dispersible in polar organic solvents, like chloroform. Dispersions in CHCl3 show significant NLO response. Specifically, the C-dots show negative nonlinear absorption coefficient and negative nonlinear refraction. Using suspensions with different concentrations these parameters are quantified and compared to those of fullerene a well-known carbon molecule with proven NLO response. © 2013 Elsevier Ltd. All rights reserved.

  8. Theoretical and experimental investigations on linear and nonlinear optical response of metal complexes doped PMMA films

    Science.gov (United States)

    Praveen, P. A.; Babu, R. Ramesh; Ramamurthi, K.

    2017-02-01

    Metal organic complexes, diaceto bis benzimidazole cobalt(II) and diaceto bis benzimidazole copper(II), are synthesized by a simple chemical route. The synthesized powders are doped in PMMA with 1, 3, 5 wt% and deposited as free standing films of thickness  ∼1 μm. For theoretical simulation, metal organic complex (MOC) embedded into the PMMA matrix is subjected to polarizability and hyperpolarizability calculations using the PM6 algorithm in MOPAC2012 package. It is found that the minimum interaction distance between PMMA and MOC is about 34 nm and does not vary with respect to the dopant. The copper complex shows higher interaction energy with the polymer matrix than the cobalt complex. Time dependent Hartree Fock approach is used to calculate the α, β and γ values for static, 0.25 and 0.5 eV energies; the cobalt complex shows higher polarizability and hyperpolarizability than the copper complex. Experimentally, the optical absorption, thermo-optic coefficient, nonlinear absorption coefficient and nonlinear refractive index of the samples are determined. The thermo-optic coefficients of the samples are seen to increase with increasing dopant concentration. From open aperture Z-scan studies the films are found to exhibit reverse saturable absorption behaviour, and from the closed aperture Z-scan all samples are found to exhibit self-focusing effects. The calculated third order susceptibility is in the order of 10‑5 esu. The optical limiting properties are studied at 650 nm using a 20 mW laser and all the samples are found to exhibit good optical limiting in the operating wavelength.

  9. Time correlation function and finite field approaches to the calculation of the fifth order Raman response in liquid xenon

    NARCIS (Netherlands)

    DeVane, Russell; Space, Brian; Jansen, Thomas L. C.; Keyes, T.

    2006-01-01

    The fifth order, two-dimensional Raman response in liquid xenon is calculated via a time correlation function (TCF) theory and the numerically exact finite field method. Both employ classical molecular dynamics simulations. The results are shown to be in excellent agreement, suggesting the efficacy

  10. Practical methods for dealing with 'not applicable' item responses in the AMC Linear Disability Score project

    NARCIS (Netherlands)

    Holman, Rebecca; Glas, Cornelis A.W.; Lindeboom, Robert; Zwinderman, Aeilko H.; de Haan, Rob J.

    2004-01-01

    Background: Whenever questionnaires are used to collect data on constructs, such as functional status or health related quality of life, it is unlikely that all respondents will respond to all items. This paper examines ways of dealing with responses in a 'not applicable' category to items included

  11. Response analysis of a laminar premixed M-flame to flow perturbations using a linearized compressible Navier-Stokes solver

    Energy Technology Data Exchange (ETDEWEB)

    Blanchard, M., E-mail: mathieu.blanchard@ladhyx.polytechnique.fr [LadHyX, CNRS and Ecole Polytechnique, 91128 Palaiseau (France); Schuller, T. [CNRS, UPR 288, Laboratoire d’Energétique Moléculaire et Macroscopique Combustion (EM2C), Grande Voie des Vignes, 92290 Châtenay-Malabry (France); Centrale-Supélec, Grande Voie des Vignes, 92290 Châtenay-Malabry (France); Sipp, D. [ONERA-DAFE, 8 rue des Vertugadins, 92190 Meudon (France); Schmid, P. J. [Department of Mathematics, Imperial College London, London SW7 2AZ (United Kingdom)

    2015-04-15

    The response of a laminar premixed methane-air flame subjected to flow perturbations around a steady state is examined experimentally and using a linearized compressible Navier-Stokes solver with a one-step chemistry mechanism to describe combustion. The unperturbed flame takes an M-shape stabilized both by a central bluff body and by the external rim of a cylindrical nozzle. This base flow is computed by a nonlinear direct simulation of the steady reacting flow, and the flame topology is shown to qualitatively correspond to experiments conducted under comparable conditions. The flame is then subjected to acoustic disturbances produced at different locations in the numerical domain, and its response is examined using the linearized solver. This linear numerical model then allows the componentwise investigation of the effects of flow disturbances on unsteady combustion and the feedback from the flame on the unsteady flow field. It is shown that a wrinkled reaction layer produces hydrodynamic disturbances in the fresh reactant flow field that superimpose on the acoustic field. This phenomenon, observed in several experiments, is fully interpreted here. The additional perturbations convected by the mean flow stem from the feedback of the perturbed flame sheet dynamics onto the flow field by a mechanism similar to that of a perturbed vortex sheet. The different regimes where this mechanism prevails are investigated by examining the phase and group velocities of flow disturbances along an axis oriented along the main direction of the flow in the fresh reactant flow field. It is shown that this mechanism dominates the low-frequency response of the wrinkled shape taken by the flame and, in particular, that it fully determines the dynamics of the flame tip from where the bulk of noise is radiated.

  12. Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

    Science.gov (United States)

    Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

    2015-10-13

    We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence.

  13. Local control theory using trajectory surface hopping and linear-response time-dependent density functional theory.

    Science.gov (United States)

    Curchod, Basile F E; Penfold, Thomas J; Rothlisberger, Ursula; Tavernelli, Ivano

    2013-01-01

    The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for which we demonstrate that this approach can efficiently generate a pulse, on-the-fly, able to control the population transfer between two selected electronic states. Analysis of the computed control pulse yields insights into the photophysics of the process identifying the relevant frequencies associated to the curvature of the initial and final state potential energy curves and their energy differences. The limitations inherent to the use of the trajectory surface hopping approach are also discussed.

  14. Dynamical Linear Response of TDDFT with LDA+U Functional: Strongly Hybridized Frenkel Excitons in NiO

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C.C.; Ku, W.; Hsueh, H.C.

    2010-08-30

    Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of local-density approximation plus U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our computationally inexpensive framework gives detailed insights into the formation of tightly bound Frenkel excitons with reasonable accuracy. Specifically, a strong hybridization of multiple excitons is found to significantly modify the exciton properties. Furthermore, our study exposes a significant generic limitation of adiabatic approximation in TDDFT with hybrid functionals and in existing Bethe-Salpeter-equation approaches, advocating the necessity of strongly energy-dependent kernels in future development.

  15. System Response Kernel Calculation for List-mode Reconstruction in Strip PET Detector

    CERN Document Server

    Białas, P; Strzelecki, A; Bednarski, T; Czerwiński, E; Kapłon, Ł; Kochanowski, A; Korcyl, G; Kowalski, P; Kozik, T; Krzemień, W; Molenda, M; Moskal, P; Niedźwiecki, Sz; Pałka, M; Pawlik, M; Raczyński, L; Rudy, Z; Salabura, P; Sharma, N G; Silarski, M; Słomski, A; Smyrski, J; Wiślicki, W; Zieliński, M

    2013-01-01

    Reconstruction of the image in Positron Emission Tomographs (PET) requires the knowledge of the system response kernel which describes the contribution of each pixel (voxel) to each tube of response (TOR). This is especially important in list-mode reconstruction systems, where an efficient analytical approximation of such function is required. In this contribution, we present a derivation of the system response kernel for a novel 2D strip PET.

  16. Physical origin of third order non-linear optical response of porphyrin nanorods

    Energy Technology Data Exchange (ETDEWEB)

    Mongwaketsi, N., E-mail: nanky@tlabs.ac.za [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa); CSIR Biosciences, P.O. Box 395, Pretoria 0001 (South Africa); Khamlich, S. [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa); Pranaitis, M. [LUNAM Universite, Universite d' Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 bd Lavoisier, 49045 ANGERS cedex (France); Sahraoui, B., E-mail: bouchta.sahraoui@univ-angers.fr [LUNAM Universite, Universite d' Angers, CNRS UMR 6200, Laboratoire MOLTECH-Anjou, 2 bd Lavoisier, 49045 ANGERS cedex (France); Khammar, F. [Universite Cherif Messadia, BP: 1553, Souk-Ahras 41000 (Algeria); Garab, G. [Institute of Plant Biology, Biological Research Centre, P.O. Box 521, Szeged H-6701 (Hungary); Sparrow, R. [CSIR Biosciences, P.O. Box 395, Pretoria 0001 (South Africa); Maaza, M. [NANOAFNET, MRD- iThemba LABS, 1 Old Faure Road, Somerset West 7129 (South Africa)

    2012-06-15

    The non-linear optical properties of porphyrin nanorods were studied using Z-scan, Second and Third harmonic generation techniques. We investigated in details the heteroaggregate behaviour formation of [H{sub 4}TPPS{sub 4}]{sup 2-} and [SnTPyP]{sup 2+} mixture by means of the UV-VIS spectroscopy and aggregates structure and morphology by transmission electron microscopy. The porphyrin nanorods under investigation were synthesized by self assembly and molecular recognition method. They have been optimized in view of future application in the construction of the light harvesting system. The focus of this study was geared towards understanding the influence of the type of solvent used on these porphyrins nanorods using spectroscopic and microscopic techniques. Highlights: Black-Right-Pointing-Pointer We synthesized porphyrin nanorods by self assembly and molecular recognition method. Black-Right-Pointing-Pointer TEM images confirmed solid cylindrical shapes. Black-Right-Pointing-Pointer UV-VIS spectroscopy showed the decrease in the absorbance peaks of the precursors. Black-Right-Pointing-Pointer The enhanced third-order nonlinearities were observed.

  17. Growth and antioxidant response in Hydrocharis dubis (Bl.) Backer exposed to linear alkylbenzene sulfonate.

    Science.gov (United States)

    Wu, Zhonghua; Yu, Dan; Li, Jinlin; Wu, Gongguo; Niu, Xiaona

    2010-04-01

    A two-week exposure experiment was designed to investigate the toxicity of linear alkylbenzene sulfonate (LAS) on the aquatic plant Hydrocharis dubis (Bl.) Backer, focusing on growth, photosynthetic pigments and the activities of antioxidant enzymes. No significant differences were observed in the growth parameters of H. dubis when H. dubis was exposed to lower LAS doses (10 mg l(-1)) resulted in significant decreases in all growth parameters of H. dubis. No significant effect on pigment contents was observed at up to 50 mg l(-1) LAS, beyond which pigment contents declined gradually. Malondialdehyde (MDA) content did not show obvious differences when H. dubis plants were exposed to

  18. Linear and Nonlinear Optical Response in Silver Nanoclusters: Insight from a Computational Investigation (Postprint)

    Science.gov (United States)

    2016-01-05

    u( ) 8 ( ) ( ) ( , )f0 1 2 4 2 1 2 1 2 f0 1 2 2 (1) where g is a line width function, |Sf0(u1, u2 )| 2 is the two-photon probability corresponding to a...i N i i i i i i i i 1 2 2 1 f0 1 2 2 0 f 1 0 f 2 2 (2) where E1 and E2 are the energies of the two photons with unit polarization vectors u1 and u2 ...Ashenfelter et al.,19 labeled “ band 6”, and identified as the nanocluster Ag32(SG)19. In the TDDFT calculations of Bertorelle et al.,20 where the SG

  19. Spectroscopic ellipsometry thin film and first-principles calculations of electronic and linear optical properties of [(C9H19NH3)2PbI2Br2] 2D perovskite

    Science.gov (United States)

    Abid, H.; Hlil, E. K.; Abid, Y.

    2017-03-01

    In this study we report results of first-principles density functional calculations using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA) for the exchange-correlation energy to calculate electronic and linear optical properties of the (C9H19NH3)2PbI2Br2 compound. The linear optical properties, namely, the real ε1 (ω) and imaginary ε2 (ω) parts of dielectric function, the refractive index n (ω) and the extinction coefficient k (ω) are calculated and compared with experimental spectroscopic ellipsometry spectra. The reflectivity R (ω) and electron energy loss function L (ω) are calculated too. Our calculations performed for band structure and density of states show that the valence band maximum and conduction band minimum are located at Γ point resulting in a direct band gap of about (Γv -Γc) of 2.42 eV in good agreement with the experimental data. The investigated compound has a large uniaxial anisotropy of the dielectric function of about 0.0739 and a negative birefringence at zero energy Δn (0) =-0.11.

  20. EMS in Viracept--initial ('traditional') assessment of risk to patients based on linear dose response relations.

    Science.gov (United States)

    Gocke, Elmar; Müller, Lutz; Pfister, Thomas

    2009-11-12

    Prior to having performed in depth toxicological, genotoxicological and DMPK studies on ethyl methanesulfonate (EMS) providing solid evidence for a thresholded dose response relationship, we had prepared and shared with regulatory authorities a preliminary risk estimate based on standard linear dose-effect projections. We estimated that maximal lifetime cancer risk was in the order of 10(-3) (for lifetime ingestion of the maximally contaminated tablets) or 10(-4) for the exposure lasting for 3 months. This estimate was based on a lifetime cancer study with methyl methanesulfonate (MMS; as insufficient data were available for EMS) in rodents and default linear back extrapolation. Analogous estimates were made specifically for breast cancer based on short term tumorigenicity studies with EMS in rats, for the induction of heritable mutations based on specific locus and dominant lethal tests in mice and for the induction of birth defects based on teratogenicity studies in mice. We concluded that even under worst case assumptions of linear dose relations the chance of experiencing these adverse effects would be very small, comprising at most a minute additional burden among the background incidence of the patients.