International Nuclear Information System (INIS)
Hansen, J.P.; Taulbjerg, K.; University of Tennessee, Knoxville, Tennessee 37996)
1989-01-01
Partial cross sections for electron capture in 1--50-keV collisions of Ar 6+ and Ar 8+ with atomic hydrogen have been calculated using an atomic expansion including two complete principal shells of final states (n=4,5 for Ar 6+ and n=5,6 for Ar 8+ ). The qualitative structure of the results is in good accord with a reaction window picture. The results for Ar 6+ ions are in agreement with published experimental data when precaution is taken with respect to uncertainties in absolute normalization of the data and with respect to a proper analysis of translation energy spectra at lower impact energies. The limited experimental data for Ar 8+ do not agree with the present results
Barriga-Carrasco, Manuel D; Casas, David; Morales, Roberto
2016-03-01
The energy loss of argon ions in a target depends on their velocity and charge density. At the energies studied in this work, it depends mostly on the free and bound electrons in the target. Here the random-phase approximation is used for analyzing free electrons at any degeneracy. For the plasma-bound electrons, an interpolation between approximations for low and high energies is applied. The Brandt-Kitagawa (BK) model is employed to depict the projectile charge space distribution, and the stripping criterion of Kreussler et al. is used to determine its equilibrium charge state Q(eq). This latter criterion implies that the equilibrium charge state depends slightly on the electron density and temperature of the plasma. On the other hand, the effective charge Q(eff) is obtained as the ratio between the energy loss of the argon ion and that of the proton for the same plasma conditions. This effective charge Q(eff) is larger than the equilibrium charge state Q(eq) due to the incorporation of the BK charge distribution. Though our charge-state estimations are not exactly the same as the experimental values, our energy loss agrees quite well with the experiments. It is noticed that the energy loss in plasmas is higher than that in the same cold target of about, ∼42-62.5% and increases with carbon plasma ionization. This confirms the well-known enhanced plasma stopping. It is also observed that only a small part of this energy loss enhancement is due to an increase of the argon charge state, namely only ∼2.2 and 5.1%, for the partially and the fully ionized plasma, respectively. The other contribution is connected with a better energy transfer to the free electrons at plasma state than to the bound electrons at solid state of about, ∼38.8-57.4%, where higher values correspond to a fully ionized carbon plasma.
Energy Technology Data Exchange (ETDEWEB)
Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.; Berdiyorov, Golibjon R. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P. O. Box 5825, Doha (Qatar)
2016-04-28
We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.
Space-charge calculations in synchrotrons
Energy Technology Data Exchange (ETDEWEB)
Machida, S.
1993-05-01
One obvious bottleneck of achieving high luminosity in hadron colliders, such as the Superconducting Super Collider (SSC), is the beam emittance growth, due to space-charge effects in low energy injector synchrotrons. Although space-charge effects have been recognized since the alternating-gradient synchrotron was invented, and the Laslett tune shift usually calculated to quantify these effects, our understanding of the effects is limited, especially when the Laslett tune shift becomes a large fraction of the integer. Using the Simpsons tracking code, which we developed to study emittance preservation issues in proton synchrotrons, we investigated space-charge effects in the SSC Low Energy Booster (LEB). We observed detailed dependence on parameters such as beam intensity, initial emittance, injection energy, lattice function, and longitudinal motion. A summary of those findings, as well as the tracking technique we developed for the study, are presented.
Three-dimensional space charge calculation method
International Nuclear Information System (INIS)
Lysenko, W.P.; Wadlinger, E.A.
1981-01-01
A method is presented for calculating space-charge forces suitable for use in a particle tracing code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface by using a weighted residual method. Using a discrete particle distribution as our source input, examples are shown of off-axis, bunched beams of noncircular crosssection in radio-frequency quadrupole (RFQ) and drift-tube linac geometries
Numerical calculation of impurity charge state distributions
International Nuclear Information System (INIS)
Crume, E.C.; Arnurius, D.E.
1977-09-01
The numerical calculation of impurity charge state distributions using the computer program IMPDYN is discussed. The time-dependent corona atomic physics model used in the calculations is reviewed, and general and specific treatments of electron impact ionization and recombination are referenced. The complete program and two examples relating to tokamak plasmas are given on a microfiche so that a user may verify that his version of the program is working properly. In the discussion of the examples, the corona steady-state approximation is shown to have significant defects when the plasma environment, particularly the electron temperature, is changing rapidly
Experimental validation of calculated atomic charges in ionic liquids
Fogarty, Richard M.; Matthews, Richard P.; Ashworth, Claire R.; Brandt-Talbot, Agnieszka; Palgrave, Robert G.; Bourne, Richard A.; Vander Hoogerstraete, Tom; Hunt, Patricia A.; Lovelock, Kevin R. J.
2018-05-01
A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.
Secondary charged particle spectra and kerma calculations
International Nuclear Information System (INIS)
Coyne, J.J.; Gerstenberg, H.M.; Hennen, L.A.
1985-01-01
The calculation of kerma factors from known cross sections is not as simple as is often implied. The kerma factors are strongly influenced by the reaction mechanism assumed. An important example of this dependence on the reaction mechanism is the contribution of the 12 C(n,n')3α reaction to the total kerma in carbon. First, a short review will be given of the ENDF/B-V carbon cross sections which were used in the calculation of carbon kerma factors. Using the reaction channels implied in the ENDF/B-V evaluation, the contribution of various reactions to the total kerma factors in carbon will be given. A detailed analysis of the reaction mechanisms which could contribute to the (n,n')3α reaction in carbon has been carried out. First their contribution to kerma, independent of cross section, will be calculated and then the initial spectra of alpha particles produced by the various reaction mechanisms will be given. A discussion of possible ways of experimentally distinguishing the reaction mechanisms will be made by comparing their different initial spectra and their variation in kerma with neutron energy. Finally, the event-size spectra for tissue-equivalent proportional counters will be presented, giving only the contributions from the (n,n')3α reaction and its various possible reaction channels. 3 refs., 11 figs., 4 tabs
First principle calculations of charge ordering in manganites
International Nuclear Information System (INIS)
Baldomir, D.; Pardo, V.; Castro, J.; Iglesias, M.; Arias, J.E.; Rivas, J.
2007-01-01
Electronic structure calculations were performed on the compound La 0.5 Ca 0.5 MnO 3 to study the relationship between the magnetic ordering, the charge ordering and the geometry of the compound. Charge ordering is intimately related to the magnetic ordering. An antiferromagnetic ordering induces charge disproportionation via a Jahn-Teller distortion. A full disproportionation in Mn 3+ /Mn 4+ occurs for the experimental geometry and allows to predict the experimentally found antiferromagnetic insulating state
Atomic charges of sulfur in ionic liquids: experiments and calculations.
Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J
2017-12-14
Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.
Direct Calculation of the Scattering Amplitude Without Partial Wave Analysis
Shertzer, J.; Temkin, A.; Fisher, Richard R. (Technical Monitor)
2001-01-01
Two new developments in scattering theory are reported. We show, in a practical way, how one can calculate the full scattering amplitude without invoking a partial wave expansion. First, the integral expression for the scattering amplitude f(theta) is simplified by an analytic integration over the azimuthal angle. Second, the full scattering wavefunction which appears in the integral expression for f(theta) is obtained by solving the Schrodinger equation with the finite element method (FEM). As an example, we calculate electron scattering from the Hartree potential. With minimal computational effort, we obtain accurate and stable results for the scattering amplitude.
3D electric field calculation with surface charge method
International Nuclear Information System (INIS)
Yamada, S.
1992-01-01
This paper describes an outline and some examples of three dimensional electric field calculations with a computer code developed at NIRS. In the code, a surface charge method is adopted because of it's simplicity in the mesh establishing procedure. The charge density in a triangular mesh is assumed to distribute with a linear function of the position. The electric field distribution is calculated for a pair of drift tubes with the focusing fingers on the opposing surfaces. The field distribution in an acceleration gap is analyzed with a Fourier-Bessel series expansion method. The calculated results excellently reproduces the measured data with a magnetic model. (author)
Three-dimensional space-charge calculation method
International Nuclear Information System (INIS)
Lysenko, W.P.; Wadlinger, E.A.
1980-09-01
A method is presented for calculating space-charge forces on individual particles in a particle tracing simulation code. Poisson's equation is solved in three dimensions with boundary conditions specified on an arbitrary surface. When the boundary condition is defined by an impressed radio-frequency field, the external electric fields as well as the space-charge fields are determined. A least squares fitting procedure is used to calculate the coefficients of expansion functions, which need not be orthogonal nor individually satisfy the boundary condition
Charged-particle calculations using Boltzmann transport methods
International Nuclear Information System (INIS)
Hoffman, T.J.; Dodds, H.L. Jr.; Robinson, M.T.; Holmes, D.K.
1981-01-01
Several aspects of radiation damage effects in fusion reactor neutron and ion irradiation environments are amenable to treatment by transport theory methods. In this paper, multigroup transport techniques are developed for the calculation of charged particle range distributions, reflection coefficients, and sputtering yields. The Boltzmann transport approach can be implemented, with minor changes, in standard neutral particle computer codes. With the multigroup discrete ordinates code, ANISN, determination of ion and target atom distributions as functions of position, energy, and direction can be obtained without the stochastic error associated with atomistic computer codes such as MARLOWE and TRIM. With the multigroup Monte Carlo code, MORSE, charged particle effects can be obtained for problems associated with very complex geometries. Results are presented for several charged particle problems. Good agreement is obtained between quantities calculated with the multigroup approach and those obtained experimentally or by atomistic computer codes
Poudel, Lokendra; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Podgornik, Rudolf; Steinmetz, Nicole F; Ching, Wai-Yim
2015-05-18
The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments-isolated, solvated, and intercalated in a DNA complex-are studied by first-principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure as well as on the partial charge distribution. Significant improvement in estimating the DOX-DNA interaction energy is achieved. The results are further elucidated by resolving the total density of states and surface charge density into different functional groups. It is concluded that the presence of the solvent and the details of the interaction geometry matter greatly in determining the stability of DOX complexation. Ab initio calculations on realistic models are an important step toward a more accurate description of the long-range interactions in biomolecular systems. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Inventory charge calculations in the nuclear fuel cycle
International Nuclear Information System (INIS)
Salmon, R.
1975-09-01
Simplified methods are presented for the calculation of inventory charges or carrying charges on fuel, which represent the indirect component of the fuel cycle cost. These methods permit rapid calculation of the changes in fuel cycle cost caused by changes in the amount or timing of fuel cycle expenditures. The methods are developed by applying the discounted cash flow procedure to a single batch of fuel. In typical cases, this would be a batch representing equilibrium or steady-state reactor operation. The cost equations used are the same as those used in the computer code REFCO, described in ORNL-4695, which was based on the discounted cash flow procedure with continuous discounting. Equivalent procedures using the fixed charge rate concept also are developed. This is done in such a way that consistency with the discounted cash flow procedure is maintained. The fixed charge rate used here is defined in terms of tax rates and the interest rates on debt and equity capital. An effective inventory time is also defined. This is a function of the lead or lag time, the interest rates on capital, and the exposure time of the batch. Tabulated values of the effective inventory time and other useful functions, such as the ratio of indirect to direct cost, are included. Cost calculations using these tables agree with those produced by REFCO, the accuracy being within 0.001 mill/kWhr in the cases studied. (U.S.)
Energy Technology Data Exchange (ETDEWEB)
Zolghadr, Amin Reza, E-mail: arzolghadr@shirazu.ac.ir [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Ghatee, Mohammad Hadi [Department of Chemistry, Shiraz University, Shiraz 71946-84795 (Iran, Islamic Republic of); Moosavi, Fatemeh [Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779 (Iran, Islamic Republic of)
2016-08-22
Partial atomic charges using various quantum mechanical calculations for [C{sub n}mim]Cl (n = 1, 4) ionic liquids (ILs) are obtained and used for development of molecular dynamics simulation (MD) force fields. The isolated ion pairs are optimized using HF, B3LYP, and MP2 methods for electronic structure with 6-311++G(d,p) basis set. Partial atomic charges are assigned to the atomic center with CHELPG and NBO methods. The effect of these sets of partial charges on the static and dynamic properties of ILs is evaluated by performing a series of MD simulations and comparing the essential thermodynamic properties with the available experimental data and available molecular dynamics simulation results. In contrast to the general trends reported for ionic liquids with BF{sub 4}, PF{sub 6}, and iodide anions (in which restrained electrostatic potential (RESP) charges are preferred), partial charges derived by B3LYP-NBO method are relatively good in prediction of the structural, dynamical, and thermodynamic energetic properties of the chloride based ILs.
Raznikova, M O; Raznikov, V V
2015-01-01
In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.
Decoherence of coupled Josephson charge qubits due to partially correlated low-frequency noise
International Nuclear Information System (INIS)
Hu, Yong; Zhou, Zheng-Wei; Cai, Jian-Ming; Guo, Guang-Can
2007-01-01
Josephson charge qubits are promising candidates for scalable quantum computing. However, their performances are strongly degraded by decoherence due to low-frequency background noise, typically with a 1/f spectrum. In this paper, we investigate the decoherence process of two Cooper pair boxes (CPBs) coupled via a capacitor. Going beyond the common and uncorrelated noise models and the Bloch-Redfield formalism of previous works, we study the coupled system's quadratic dephasing under the condition of partially correlated noise sources. Based on reported experiments and generally accepted noise mechanisms, we introduce a reasonable assumption for the noise correlation, with which the calculation of multiqubit decoherence can be simplified to a problem on the single-qubit level. For the conventional Gaussian 1/f noise case, our results demonstrate that the quadratic dephasing rates are not very sensitive to the spatial correlation of the noises. Furthermore, we discuss the feasibility and efficiency of dynamical decoupling in the coupled CPBs
Dose calculations algorithm for narrow heavy charged-particle beams
Energy Technology Data Exchange (ETDEWEB)
Barna, E A; Kappas, C [Department of Medical Physics, School of Medicine, University of Patras (Greece); Scarlat, F [National Institute for Laser and Plasma Physics, Bucharest (Romania)
1999-12-31
The dose distributional advantages of the heavy charged-particles can be fully exploited by using very efficient and accurate dose calculation algorithms, which can generate optimal three-dimensional scanning patterns. An inverse therapy planning algorithm for dynamically scanned, narrow heavy charged-particle beams is presented in this paper. The irradiation `start point` is defined at the distal end of the target volume, right-down, in a beam`s eye view. The peak-dose of the first elementary beam is set to be equal to the prescribed dose in the target volume, and is defined as the reference dose. The weighting factor of any Bragg-peak is determined by the residual dose at the point of irradiation, calculated as the difference between the reference dose and the cumulative dose delivered at that point of irradiation by all the previous Bragg-peaks. The final pattern consists of the weighted Bragg-peaks irradiation density. Dose distributions were computed using two different scanning steps equal to 0.5 mm, and 1 mm respectively. Very accurate and precise localized dose distributions, conform to the target volume, were obtained. (authors) 6 refs., 3 figs.
Photoinduced partial charge transfer between conjugated polymer and fullerene in solutions
International Nuclear Information System (INIS)
Lin Hongzhen; Weng Yufeng; Huang Hongmin; He Qingguo; Zheng Min; Bai Fenglian
2004-01-01
Photoinduced charge transfer between a conjugated polymer and C 60 and the related processes were investigated in dilute solutions. The substantial fluorescence quenching is correlated with the efficient exciton diffusion within the polymer chains, according to which a sphere-of-action mechanism is proposed. An emissive exciplex was found formed between the conjugated polymer and fullerene in a nonpolar solvent, indicating the occurrence of a photoinduced partial charge transfer process. The low-energy sites in the polymer are believed to play a crucial role in the partial charge transfer. The asymmetry of the exciplex provides a method for evaluating the tendency of photoinduced charge separation between the donor and the acceptor. This method allows screening candidates for photovoltaic applications
International Nuclear Information System (INIS)
Thompson, S.L.; Herrmann, W.
1977-01-01
Calculations, using the two-dimensional Eulerian finite-difference code CSQ, were performed for the problem of a small spherical high-explosive charge detonated in a closed heavy-walled cylindrical container partially filled with water. Data from corresponding experiments, specifically performed to validate codes used for hypothetical core disruptive accidents of liquid metal fast breeder reactors, are available in the literature. The calculations were performed specifically to test whether Eulerian methods could handle this type of problem, to determine whether water cavitation, which plays a large role in the loadings on the roof of the containment vessel, could be described adequately by an equilibrium liquid-vapor mixed phase model, and to investigate the trade-off between accuracy and cost of the calculations by using different sizes of computational meshes. Comparison of the experimental and computational data shows that the Eulerian method can handle the problem with ease, giving good predictions of wall and floor loadings. While roof loadings are qualitatively correct, peak impulse appears to be affected by numerical resolution and is underestimated somewhat
ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.
Kim, Seongho
2015-11-01
Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.
Calculation of similarity solutions of partial differential equations
International Nuclear Information System (INIS)
Dresner, L.
1980-08-01
When a partial differential equation in two independent variables is invariant to a group G of stretching transformations, it has similarity solutions that can be found by solving an ordinary differential equation. Under broad conditions, this ordinary differential equation is also invariant to another stretching group G', related to G. The invariance of the ordinary differential equation to G' can be used to simplify its solution, particularly if it is of second order. Then a method of Lie's can be used to reduce it to a first-order equation, the study of which is greatly facilitated by analysis of its direction field. The method developed here is applied to three examples: Blasius's equation for boundary layer flow over a flat plate and two nonlinear diffusion equations, cc/sub t/ = c/sub zz/ and c/sub t/ = (cc/sub z/)/sub z/
Metamorphism and partial melting of ordinary chondrites: Calculated phase equilibria
Johnson, T. E.; Benedix, G. K.; Bland, P. A.
2016-01-01
Constraining the metamorphic pressures (P) and temperatures (T) recorded by meteorites is key to understanding the size and thermal history of their asteroid parent bodies. New thermodynamic models calibrated to very low P for minerals and melt in terrestrial mantle peridotite permit quantitative investigation of high-T metamorphism in ordinary chondrites using phase equilibria modelling. Isochemical P-T phase diagrams based on the average composition of H, L and LL chondrite falls and contoured for the composition and abundance of olivine, ortho- and clinopyroxene, plagioclase and chromite provide a good match with values measured in so-called equilibrated (petrologic type 4-6) samples. Some compositional variables, in particular Al in orthopyroxene and Na in clinopyroxene, exhibit a strong pressure dependence when considered over a range of several kilobars, providing a means of recognising meteorites derived from the cores of asteroids with radii of several hundred kilometres, if such bodies existed at that time. At the low pressures (recorders of peak conditions. The intersection of isopleths of these variables may allow pressures to be quantified, even at low P, permitting constraints on the minimum size of parent asteroid bodies. The phase diagrams predict the onset of partial melting at 1050-1100 °C by incongruent reactions consuming plagioclase, clinopyroxene and orthopyroxene, whose compositions change abruptly as melting proceeds. These predictions match natural observations well and support the view that type 7 chondrites represent a suprasolidus continuation of the established petrologic types at the extremes of thermal metamorphism. The results suggest phase equilibria modelling has potential as a powerful quantitative tool in investigating, for example, progressive oxidation during metamorphism, the degree of melting and melt loss or accumulation required to produce the spectrum of differentiated meteorites, and whether the onion shell or rubble pile
Forensic analysis of explosions: Inverse calculation of the charge mass
Voort, M.M. van der; Wees, R.M.M. van; Brouwer, S.D.; Jagt-Deutekom, M.J. van der; Verreault, J.
2015-01-01
Forensic analysis of explosions consists of determining the point of origin, the explosive substance involved, and the charge mass. Within the EU fP7 project Hyperion, TNO developed the Inverse Explosion Analysis (TNO-IEA) tool to estïmate the charge mass and point of origin based on observed damage
International Nuclear Information System (INIS)
Illias, Hazlee A; Chen, George; Lewin, Paul L
2011-01-01
In this work, a model representing partial discharge (PD) behaviour of a spherical cavity within a homogeneous dielectric material has been developed to study the influence of cavity surface charge distribution on the electric field distribution in both the cavity and the material itself. The charge accumulation on the cavity surface after a PD event and charge movement along the cavity wall under the influence of electric field magnitude and direction has been found to affect the electric field distribution in the whole cavity and in the material. This in turn affects the likelihood of any subsequent PD activity in the cavity and the whole sequence of PD events. The model parameters influencing cavity surface charge distribution can be readily identified; they are the cavity surface conductivity, the inception field and the extinction field. Comparison of measurement and simulation results has been undertaken to validate the model.
Energy Technology Data Exchange (ETDEWEB)
Illias, Hazlee A [Department of Electrical Engineering, Faculty of Engineering, University of Malaya, 50603 Kuala Lumpur (Malaysia); Chen, George; Lewin, Paul L, E-mail: h.illias@um.edu.my [Tony Davies High Voltage Laboratory, School of Electronics and Computer Science, University of Southampton, Southampton, SO17 1BJ (United Kingdom)
2011-06-22
In this work, a model representing partial discharge (PD) behaviour of a spherical cavity within a homogeneous dielectric material has been developed to study the influence of cavity surface charge distribution on the electric field distribution in both the cavity and the material itself. The charge accumulation on the cavity surface after a PD event and charge movement along the cavity wall under the influence of electric field magnitude and direction has been found to affect the electric field distribution in the whole cavity and in the material. This in turn affects the likelihood of any subsequent PD activity in the cavity and the whole sequence of PD events. The model parameters influencing cavity surface charge distribution can be readily identified; they are the cavity surface conductivity, the inception field and the extinction field. Comparison of measurement and simulation results has been undertaken to validate the model.
Density functional theory calculations of charge transport properties ...
Indian Academy of Sciences (India)
ZIRAN CHEN
2017-08-04
Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.
Lifetimes of partial charge transfer exciplexes of 9-cyanophenanthrene and 9-cyanoanthracene
Dolotova, Elena; Dogadkin, Denis; Soboleva, Irina; Kuzmin, Michael; Nicolet, Olivier; Vauthey, Eric
2003-01-01
The fluorescence decays of several exciplexes with partial charge transfer have been investigated in solvents of various polarity. The measured lifetimes are found to be in reasonable agreement with the activation enthalpy and entropy of exciplex decay obtained earlier from the temperature dependence of the exciplex emission quantum yields. For exciplexes with 9-cyanophenanthrene substantial contribution of the higher local excited state into the exciplex electronic structure is found and bor...
Ion trajectories calculation in a three dimensional beam subjected to a space charge
International Nuclear Information System (INIS)
Tauth, T.
1978-04-01
Physical and geometrical conditions allowing a first approximation of necessary sizes to numerical integration of the ions movement equations subjected to electrical and magnetic crossed fields and space charge action are investigated here. To take into consideration the effect of the last one, two artifices are put forward: replacing charged particles by equivalent particles in calculating the coulomb force, electrical field calculation produced in different points situated on the beam envelope by the uniform charges distribution [fr
Incorporating partial shining effects in proton pencil-beam dose calculation
International Nuclear Information System (INIS)
Li Yupeng; Zhang Xiaodong; Lii Mingfwu; Sahoo, Narayan; Zhu, Ron X; Gillin, Michael; Mohan, Radhe
2008-01-01
A range modulator wheel (RMW) is an essential component in passively scattered proton therapy. We have observed that a proton beam spot may shine on multiple steps of the RMW. Proton dose calculation algorithms normally do not consider the partial shining effect, and thus overestimate the dose at the proximal shoulder of spread-out Bragg peak (SOBP) compared with the measurement. If the SOBP is adjusted to better fit the plateau region, the entrance dose is likely to be underestimated. In this work, we developed an algorithm that can be used to model this effect and to allow for dose calculations that better fit the measured SOBP. First, a set of apparent modulator weights was calculated without considering partial shining. Next, protons spilled from the accelerator reaching the modulator wheel were simplified as a circular spot of uniform intensity. A weight-splitting process was then performed to generate a set of effective modulator weights with the partial shining effect incorporated. The SOBPs of eight options, which are used to label different combinations of proton-beam energy and scattering devices, were calculated with the generated effective weights. Our algorithm fitted the measured SOBP at the proximal and entrance regions much better than the ones without considering partial shining effect for all SOBPs of the eight options. In a prostate patient, we found that dose calculation without considering partial shining effect underestimated the femoral head and skin dose
Generic calculation of two-body partial decay widths at the full one-loop level
Goodsell, Mark D.; Liebler, Stefan; Staub, Florian
2017-11-01
We describe a fully generic implementation of two-body partial decay widths at the full one-loop level in the SARAH and SPheno framework compatible with most supported models. It incorporates fermionic decays to a fermion and a scalar or a gauge boson as well as scalar decays into two fermions, two gauge bosons, two scalars or a scalar and a gauge boson. We present the relevant generic expressions for virtual and real corrections. Whereas wave-function corrections are determined from on-shell conditions, the parameters of the underlying model are by default renormalised in a \\overline{ {DR}} (or \\overline{ {MS}}) scheme. However, the user can also define model-specific counter-terms. As an example we discuss the renormalisation of the electric charge in the Thomson limit for top-quark decays in the standard model. One-loop-induced decays are also supported. The framework additionally allows the addition of mass and mixing corrections induced at higher orders for the involved external states. We explain our procedure to cancel infrared divergences for such cases, which is achieved through an infrared counter-term taking into account corrected Goldstone boson vertices. We compare our results for sfermion, gluino and Higgs decays in the minimal supersymmetric standard model (MSSM) against the public codes SFOLD, FVSFOLD and HFOLD and explain observed differences. Radiatively induced gluino and neutralino decays are compared against the original implementation in SPheno in the MSSM. We exactly reproduce the results of the code CNNDecays for decays of neutralinos and charginos in R-parity violating models. The new version SARAH 4.11.0 by default includes the calculation of two-body decay widths at the full one-loop level. Current limitations for certain model classes are described.
Generic calculation of two-body partial decay widths at the full one-loop level
Energy Technology Data Exchange (ETDEWEB)
Goodsell, Mark D. [UPMC Univ. Paris 06 (France); Centre National de la Recherche Scientifique (CNRS), 75 - Paris (France); Sorbonne Univ., Paris (France); Liebler, Stefan [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Staub, Florian [Karlsruhe Institute for Technology, Karlsruhe (Germany). Inst. for Theoretical Physics; Karlsruhe Institute for Technology, Eggenstein-Leopoldshafen (Germany). Inst. for Nuclear Physics
2017-04-15
We describe a fully generic implementation of two-body partial decay widths at the full one-loop level in the SARAH and SPheno framework compatible with most supported models. It incorporates fermionic decays to a fermion and a scalar or a gauge boson as well as scalar decays into two fermions, two gauge bosons, two scalars or a scalar and a gauge boson. We present the relevant generic expressions for virtual and real corrections. Whereas wavefunction corrections are determined from on-shell conditions, the parameters of the underlying model are by default renormalised in a DR (or MS) scheme. However, the user can also define model-specific counter-terms. As an example we discuss the renormalisation of the electric charge in the Thomson limit for top-quark decays in the standard model. One-loop induced decays are also supported. The framework additionally allows the addition of mass and mixing corrections induced at higher orders for the involved external states. We explain our procedure to cancel infra-red divergences for such cases, which is achieved through an infra-red counter-term taking into account corrected Goldstone boson vertices. We compare our results for sfermion, gluino and Higgs decays in the minimal supersymmetric standard model (MSSM) against the public codes SFOLD, FVSFOLD and HFOLD and explain observed differences. Radiative induced gluino and neutralino decays are compared against the original implementation in SPheno in the MSSM. We exactly reproduce the results of the code CNNDecays for decays of neutralinos and charginos in R-parity violating models. The new version SARAH 4.11.0 by default includes the calculation of two-body decay widths at the full one-loop level. Current limitations for certain model classes are described.
Generic calculation of two-body partial decay widths at the full one-loop level
Energy Technology Data Exchange (ETDEWEB)
Goodsell, Mark D. [Sorbonne Universites, UPMC Univ Paris 06, UMR 7589, LPTHE, Paris (France); CNRS, UMR 7589, LPTHE, Paris (France); Liebler, Stefan [DESY, Hamburg (Germany); Staub, Florian [Karlsruhe Institute of Technology, Institute for Theoretical Physics (ITP), Karlsruhe (Germany); Karlsruhe Institute of Technology, Institute for Nuclear Physics (IKP), Eggenstein-Leopoldshafen (Germany)
2017-11-15
We describe a fully generic implementation of two-body partial decay widths at the full one-loop level in the SARAH and SPheno framework compatible with most supported models. It incorporates fermionic decays to a fermion and a scalar or a gauge boson as well as scalar decays into two fermions, two gauge bosons, two scalars or a scalar and a gauge boson. We present the relevant generic expressions for virtual and real corrections. Whereas wave-function corrections are determined from on-shell conditions, the parameters of the underlying model are by default renormalised in a DR (or MS) scheme. However, the user can also define model-specific counter-terms. As an example we discuss the renormalisation of the electric charge in the Thomson limit for top-quark decays in the standard model. One-loop-induced decays are also supported. The framework additionally allows the addition of mass and mixing corrections induced at higher orders for the involved external states. We explain our procedure to cancel infrared divergences for such cases, which is achieved through an infrared counter-term taking into account corrected Goldstone boson vertices. We compare our results for sfermion, gluino and Higgs decays in the minimal supersymmetric standard model (MSSM) against the public codes SFOLD, FVSFOLD and HFOLD and explain observed differences. Radiatively induced gluino and neutralino decays are compared against the original implementation in SPheno in the MSSM. We exactly reproduce the results of the code CNNDecays for decays of neutralinos and charginos in R-parity violating models. The new version SARAH 4.11.0 by default includes the calculation of two-body decay widths at the full one-loop level. Current limitations for certain model classes are described. (orig.)
Generic calculation of two-body partial decay widths at the full one-loop level
International Nuclear Information System (INIS)
Goodsell, Mark D.; Liebler, Stefan; Staub, Florian; Karlsruhe Institute for Technology, Eggenstein-Leopoldshafen
2017-04-01
We describe a fully generic implementation of two-body partial decay widths at the full one-loop level in the SARAH and SPheno framework compatible with most supported models. It incorporates fermionic decays to a fermion and a scalar or a gauge boson as well as scalar decays into two fermions, two gauge bosons, two scalars or a scalar and a gauge boson. We present the relevant generic expressions for virtual and real corrections. Whereas wavefunction corrections are determined from on-shell conditions, the parameters of the underlying model are by default renormalised in a DR (or MS) scheme. However, the user can also define model-specific counter-terms. As an example we discuss the renormalisation of the electric charge in the Thomson limit for top-quark decays in the standard model. One-loop induced decays are also supported. The framework additionally allows the addition of mass and mixing corrections induced at higher orders for the involved external states. We explain our procedure to cancel infra-red divergences for such cases, which is achieved through an infra-red counter-term taking into account corrected Goldstone boson vertices. We compare our results for sfermion, gluino and Higgs decays in the minimal supersymmetric standard model (MSSM) against the public codes SFOLD, FVSFOLD and HFOLD and explain observed differences. Radiative induced gluino and neutralino decays are compared against the original implementation in SPheno in the MSSM. We exactly reproduce the results of the code CNNDecays for decays of neutralinos and charginos in R-parity violating models. The new version SARAH 4.11.0 by default includes the calculation of two-body decay widths at the full one-loop level. Current limitations for certain model classes are described.
Symmetrized partial-wave method for density-functional cluster calculations
International Nuclear Information System (INIS)
Averill, F.W.; Painter, G.S.
1994-01-01
The computational advantage and accuracy of the Harris method is linked to the simplicity and adequacy of the reference-density model. In an earlier paper, we investigated one way the Harris functional could be extended to systems outside the limits of weakly interacting atoms by making the charge density of the interacting atoms self-consistent within the constraints of overlapping spherical atomic densities. In the present study, a method is presented for augmenting the interacting atom charge densities with symmetrized partial-wave expansions on each atomic site. The added variational freedom of the partial waves leads to a scheme capable of giving exact results within a given exchange-correlation approximation while maintaining many of the desirable convergence and stability properties of the original Harris method. Incorporation of the symmetry of the cluster in the partial-wave construction further reduces the level of computational effort. This partial-wave cluster method is illustrated by its application to the dimer C 2 , the hypothetical atomic cluster Fe 6 Al 8 , and the benzene molecule
Directory of Open Access Journals (Sweden)
Koji Ogata
2018-02-01
Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.
Multigrid Algorithms for the Fast Calculation of Space-Charge Effects in Accelerator Design
Pöplau, G.; Rienen, van U.; Geer, van der S.B.; Loos, de M.J.
2004-01-01
Numerical prediction of charged particle dynamics in accelerators is essential for the design and understanding of these machines. Methods to calculate the self-fields of the bunch, the so-called space-charge forces, become increasingly important as the demand for high-quality bunches increases. We
Hydraulic simulation of the systems of a nuclear power plant for charges calculation in piping
International Nuclear Information System (INIS)
Masriera, N.
1990-01-01
This work presents a general description of the methodology used by the ENACE S.A. Fluids Working Group for hydraulics simulation of a nuclear power plant system for the calculation charges in piping. (Author) [es
Ab initio calculations of partial molar properties in the single-site approximation
DEFF Research Database (Denmark)
Ruban, Andrei; Skriver, Hans Lomholt
1997-01-01
We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate...
Calculation of partial derivatives of thermophysical properties of sodium for safety analysis
International Nuclear Information System (INIS)
Shan Jianqiang; Qiu Suizhang; Zhu Jizhou; Zhang Guiqin
1997-01-01
According to the characters of safety analysis of LMFBR, the partial derivatives formula of some special thermophysical properties of sodium, including single-and two-phase properties, are calculated based on the basic Maxwell equations, and on the formulae of basic thermophysical properties of sodium which were verified abroad. The present study can provide theoretical base for safety analysis of LMFBR
Temperature field calculation for a metal charge of large cylindrical billets
Energy Technology Data Exchange (ETDEWEB)
Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I
1979-09-01
The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.
International Nuclear Information System (INIS)
Dougar-Jabon, V.D.; Umnov, A.M.; Kutner, V.B.
1996-01-01
It is common knowledge that the electrostatic pit in a core plasma of electron cyclotron resonance sources exerts strict control over generation of ions in high charge states. This work is aimed at finding a dependence of the lifetime of ions on their charge states in the core region and to elaborate a numerical model of ion charge dispersion not only for the core plasmas but for extracted beams as well. The calculated data are in good agreement with the experimental results on charge distributions and magnitudes for currents of beams extracted from the 14 GHz DECRIS source. copyright 1996 American Institute of Physics
Full charge-density calculation of the surface energy of metals
DEFF Research Database (Denmark)
Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt
1994-01-01
of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....
Extracting scattering phase shifts in higher partial waves from lattice QCD calculations
Energy Technology Data Exchange (ETDEWEB)
Luu, Thomas; Savage, Martin J.
2011-06-01
Lüscher’s method is routinely used to determine meson-meson, meson-baryon, and baryon-baryon s-wave scattering amplitudes below inelastic thresholds from lattice QCD calculations—presently at unphysical light-quark masses. In this work we review the formalism and develop the requisite expressions to extract phase shifts describing meson-meson scattering in partial waves with angular momentum l≤6 and l=9. The implications of the underlying cubic symmetry, and strategies for extracting the phase shifts from lattice QCD calculations, are presented, along with a discussion of the signal-to-noise problem that afflicts the higher partial waves.
Li, Ye; Wang, Wei; Xing, Lu; Fan, Qi; Wang, Hao
2018-02-01
As an environment friendly transportation mode, the electric vehicle (EV) has drawn an increasing amount of attention from governments, vehicle manufactories and researchers recently. One of the biggest issue impeding EV's popularization associates with the charging process. The wireless charging lane (WCL) has been proposed as a convenient charging facility for EVs. Due to the high costs, the application of WCL on the entire freeways is impractical in the near future, while the partial WCL (PWCL) may be a feasible solution. This study aims to evaluate longitudinal safety of EVs with PWCL on freeways based on simulations. The simulation experiments are firstly designed, including deployment of PWCL on freeways and distribution of state of charge (SOC) of EVs. Then, a vehicle behavior model for EVs is proposed based on the intelligent driver model (IDM). Two surrogate safety measures, derived from time-to-collision (TTC), are utilized as indicators for safety evaluations. Sensitivity analysis is also conducted for related factors. Results show that the distribution of EVs' SOC significantly affect longitudinal safety when the PWCL is utilized. The low SOC in traffic consisting of EVs has the negative effect on longitudinal safety. The randomness and incompliance of EV drivers worsens the safety performance. The sensitivity analysis indicates that the larger maximum deceleration rate results in the higher longitudinal crash risks of EVs, while the length of PWCL has no monotonous effect. Different TTC thresholds also show no impact on results. A case study shows the consistent results. Based on the findings, several suggestions are discussed for EVs' safety improvement. Results of this study provide useful information for freeway safety when EVs are applied in the future. Copyright © 2017 Elsevier Ltd. All rights reserved.
The influence of the beam charge state on the analytical calculation of RBS and ERDA spectra
Energy Technology Data Exchange (ETDEWEB)
Barradas, Nuno P., E-mail: nunoni@ctn.ist.utl.pt [Centro de Ciências e Tecnologias Nucleares, Instituto Superior Técnico, Universidade de Lisboa, E.N. 10 ao km 139,7, 2695-066 Bobadela LRS (Portugal); Kosmata, Marcel [Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany); Globalfoundries, Wilschdorfer Landstraße 101, 01109 Dresden (Germany); Hanf, Daniel; Munnik, Frans [Helmholtz-Zentrum Dresden-Rossendorf, Bautzner Landstraße 400, 01328 Dresden (Germany)
2016-03-15
Analytical codes dedicated to the analysis of Ion Beam Analysis data rely on the accuracy of both the calculations and of basic data such as scattering cross sections and stopping powers. So far, the effect of the beam charge state of the incoming beam has been disregard by general purpose analytical codes such as NDF. In fact, the codes implicitly assume that the beam always has the equilibrium charge state distribution, by using tabulated stopping power values e.g. from SRIM, which are in principle valid for the effective charge state. The dependence of the stopping power with the changing charge state distribution is ignored. This assumption is reasonable in most cases, but for high resolution studies the actual change of the charge state distribution from the initial beam charge state towards equilibrium as it enters and traverses the sample must be taken into account, as it influences the shape of the observed data. In this work, we present an analytical calculation, implemented in NDF, that takes this effect into account. For elastic recoil detection analysis (ERDA), the changing charge state distribution of the recoils can also be taken into account. We apply the calculation to the analysis of experimental high depth resolution ERDA data for various oxide layers collected using a magnetic spectrometer.
Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.
2005-01-01
The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1
The (water + acetonitrile) mixture revisited: A new approach for calculating partial molar volumes
International Nuclear Information System (INIS)
Carmen Grande, Maria del; Julia, Jorge Alvarez; Barrero, Carmen R.; Marschoff, Carlos M.; Bianchi, Hugo L.
2006-01-01
Density and viscosity of (water + acetonitrile) mixtures were measured over the whole composition range at the temperatures: (298.15, 303.15, 308.15, 313.15, and 318.15) K. A new mathematical approach was developed which allows the calculation of the derivatives of density with respect to composition avoiding the appearance of local discontinuities. Thus, reliable partial molar volumes and thermal expansion coefficients were obtained
ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)
Spearing, Dane R.
1994-05-01
ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.
International Nuclear Information System (INIS)
Wu, Yuan-Yan; Wang, Feng-Hua; Tan, Zhi-Jie
2013-01-01
Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo simulations. The pseudo-spring method is employed to calculate the potential of mean force and compared systematically with the inversed-Boltzmann method. An effective attraction is predicted between two like-charged nanoparticles in divalent/trivalent salt solution and such attraction becomes weakened at very high salt concentration. Our analysis reveals that for the system, the configuration of ion-bridging nanoparticles is responsible for the attraction, and the invasion of anions into the inter-nanoparticles region at high salt concentration would induce attraction weakening rather than the charge inversion effect. The present method would be useful for calculating effective interactions during nucleic acid folding.
International Nuclear Information System (INIS)
Singh, P.P.; Gonis, A.
1993-01-01
Based on screening transformations of muffin-tin orbitals introduced by Andersen and Jepsen [Phys. Rev. Lett. 53, 2571 (1984)], we have developed a formalism for calculating the nonspherically averaged charge densities of substitutionally disordered alloys using the Korringa-Kohn-Rostoker coherent-potential-approximation (KKR CPA) method in the atomic-sphere approximation (ASA). We have validated our method by calculating charge densities for ordered structures, where we find that our approach yields charge densities that are essentially indistinguishable from the results of full-potential methods. Calculations and comparisons are reported for Si, Al, and Li. For substitutionally disordered alloys, where full-potential methods have not been implemented so far, our approach can be used to calculate reliable nonspherically averaged charge densities from spherically symmetric one-electron potentials obtained from the KKR-ASA CPA. We report on our study of differences in charge density between ordered AlLi in the L1 0 phase and substitutionally disordered Al 0.5 Li 0.5 on a face-centered-cubic lattice
Probabilistic Harmonic Calculation in Distribution Networks with Electric Vehicle Charging Stations
Directory of Open Access Journals (Sweden)
Jianxue Wang
2014-01-01
Full Text Available Integrating EV charging station into power grid will bring impacts on power system, among which the most significant one is the harmonic pollution on distribution networks. Due to the uncertainty of the EV charging process, the harmonic currents brought by EV charging stations have a random nature. This paper proposed a mathematical simulation method for studying the working status of charging stations, which considers influencing factors including random leaving factor, electricity price, and waiting time. Based on the proposed simulation method, the probability distribution of the harmonic currents of EV charging stations is obtained and used in the calculation of the probability harmonic power flow. Then the impacts of EVs and EV charging stations on distribution networks can be analyzed. In the case study, the proposed simulation and analysis method is implemented on the IEEE-34 distribution network. The influences of EV arrival rates, the penetration rate, and the accessing location of EV charging station are also investigated. Results show that this research has good potential in guiding the planning and construction of charging station.
Calculation of Spectra of Neutrons and Charged Particles Produced in a Target of a Neutron Generator
Gaganov, V. V.
2017-12-01
An algorithm for calculating the spectra of neutrons and associated charged particles produced in the target of a neutron generator is detailed. The products of four nuclear reactions 3H( d, n)4He, 2H( d, n)3He, 2H( d, p)3H, and 3He( d, p)4He are analyzed. The results of calculations are presented in the form of neutron spectra for several emission angles and spectra of associated charged particles emitted at an angle of 180° for a deuteron initial energy of 0.13 MeV.
Shertzer, Janine; Temkin, A.
2003-01-01
As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE), which can be reduced to a 2d partial differential equation (pde), was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation, which is reducible to a pair of coupled pde's. The resultant scattering amplitudes, both singlet and triplet, calculated as a function of energy are in excellent agreement with converged partial wave results.
Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II
Shertzer, J.; Temkin, A.
2003-01-01
As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE) can be reduced to a 2d partial differential equation (pde), and was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation. The resultant equation can be reduced to a pair of coupled pde's, to which the finite element method can still be applied. The resultant scattering amplitudes, both singlet and triplet, as a function of angle can be calculated for various energies. The results are in excellent agreement with converged partial wave results.
Evaluation and comparison of SN and Monte-Carlo charged particle transport calculations
International Nuclear Information System (INIS)
Hadad, K.
2000-01-01
A study was done to evaluate a 3-D S N charged particle transport code called SMARTEPANTS 1 and another 3-D Monte Carlo code called Integrated Tiger Series, ITS 2 . The evaluation study of SMARTEPANTS code was based on angular discretization and reflected boundary sensitivity whilst the evaluation of ITS was based on CPU time and variance reduction. The comparison of the two code was based on energy and charge deposition calculation in block of Gallium Arsenide with embedded gold cylinders. The result of evaluation tests shows that an S 8 calculation maintains both accuracy and speed and calculations with reflected boundaries geometry produces full symmetrical results. As expected for ITS evaluation, the CPU time and variance reduction are opposite to a point beyond which the history augmentation while increasing the CPU time do not result in variance reduction. The comparison test problem showed excellent agreement in total energy deposition calculations
Calculation of partial molar volume of components in supercritical ammonia synthesis system
Institute of Scientific and Technical Information of China (English)
Cunwen WANG; Chuanbo YU; Wen CHEN; Weiguo WANG; Yuanxin WU; Junfeng ZHANG
2008-01-01
The partial molar volumes of components in supercritical ammonia synthesis system are calculated in detail by the calculation formula of partial molar volume derived from the R-K equation of state under different conditions. The objectives are to comprehend phase beha-vior of components and to provide the theoretic explana-tion and guidance for probing novel processes of ammonia synthesis under supercritical conditions. The conditions of calculation are H2/N2= 3, at a concentra-tion of NH3 in synthesis gas ranging from 2% to 15%, Concentration of medium in supercritical ammonia syn-thesis system ranging from 20% to 50%, temperature ran-ging from 243 K to 699 K and pressure ranging from 0.1 MPa to 187 MPa. The results show that the ammonia synthesis system can reach supercritical state by adding a suitable supercritical medium and then controlling the reaction conditions. It is helpful for the supercritical ammonia synthesis that medium reaches supercritical state under the conditions of the corresponding total pres-sure and components near the normal temperature or near the critical temperature of medium or in the range of tem-perature of industrialized ammonia synthesis.
International Nuclear Information System (INIS)
Ali, S.; Nasim, M.H.; Murtaza, G.
2003-01-01
The expressions for the Debye and the wake potential are derived by incorporating dust-charge fluctuations of a single projectile, as well as of an array of dust grain projectiles, propagating through a partially ionized dusty plasma with a constant velocity. Numerically, the effects of the dust-charge fluctuations and the dust-neutral collisions on the electrostatic potential for a single, three, six and ten projectiles are examined. The dust-charge relaxation rate modifies the shape of the Debye as well as the wake potential. For smaller values of the relaxation rates a potential well is formed instead of Debye potential
Calculation of the Reactivity Equivalence of Control Rods in the Second Charge of the HBWR
International Nuclear Information System (INIS)
Weissglas, P.
1960-11-01
Full text: Using current methods the reactivity equivalence of 19 31 and 37 centrally located control rods in the second charge of the HBWR has been calculated. An estimate of the available excess reactivity with clean cold core has also been made. Insertion depth was taken as 0, l/3, 2/3 and 3/3 of the core length
Three-dimensional calculations of charge neutralization by neutral gas release
International Nuclear Information System (INIS)
Mandell, M.J.; Jongeward, G.A.; Katz, I.
1993-01-01
There have been numerous observations of high rocket or spacecraft potentials, both positive and negative, and both naturally and artificially induced, being neutralized during thruster firings. Two current studies, CHARGE-2B (positive polarity) and SPEAR3 (negative polarity), attempt a more systematic exploration of this phenomenon. The authors present here calculations performed in support of the SPEAR-3 program. (1) Conventional phenomenology of breakdown is applied to the three-dimensional system formed by the electrostatic potential and plume density fields. Using real cross sections, they calculate the paths along which the nozzle plume can support breakdown. This leads to a recommendation that the higher flow rate on SPEAR-3 be 2 g/s of argon, equal to the CHARGE-2B flow rate. (2) In a laboratory chamber, conditions (pressure of ∼ 2 x 10 - 5 torr) favor breakdown of the positive (electron-collecting) sheath for SPEAR-3 geometry. Three-dimensional calculations illustrate the evolution of the space charge and potential structure during the breakdown process. These calculations demonstrate the ability to apply accepted phenomenology to real systems with three dimensional electrostatic potential fields, space charge fields, and neutral density fields, including magnetic field effects and real cross-section data
Calculation of the Reactivity Equivalence of Control Rods in the Second Charge of the HBWR.
Energy Technology Data Exchange (ETDEWEB)
Weissglas, P [The Swedish State Power Board, Stockholm (Sweden)
1960-11-15
Full text: Using current methods the reactivity equivalence of 19 31 and 37 centrally located control rods in the second charge of the HBWR has been calculated. An estimate of the available excess reactivity with clean cold core has also been made. Insertion depth was taken as 0, l/3, 2/3 and 3/3 of the core length.
Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions
Visscher, L; Dyall, KG
1997-01-01
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The
Energy Technology Data Exchange (ETDEWEB)
Sanchidrian, Jose A.; Lopez, Lina M. [Universidad Politecnica de Madrid - E.T.S.I. Minas, Rios Rosas 21, E-28003 Madrid (Spain)
2006-02-15
The energy delivered by explosives is described by means of the useful expansion work along the isentrope of the detonation products. A thermodynamic code (W-DETCOM) is used, in which a partial reaction model has been implemented. In this model, the reacted fraction of the explosive in the detonation state is used as a fitting factor so that the calculated detonation velocity meets the experimental value. Calculations based on such a model have been carried out for a number of commercial explosives of ANFO and emulsion types. The BKW (Becker-Kistiakowsky-Wilson) equation of state is used for the detonation gases with the Sandia parameter set (BKWS). The energy delivered in the expansion (useful work) is calculated, and the values obtained are compared with the Gurney energies from cylinder test data at various expansion ratios. The expansion work values obtained are much more realistic than those from an ideal detonation calculation and, in most cases, the values predicted by the calculation are in good agreement with the experimental ones. (Abstract Copyright [2006], Wiley Periodicals, Inc.)
Directory of Open Access Journals (Sweden)
Avinash Alagumalai
2015-09-01
Full Text Available Indeed, the development of alternate fuels for use in internal combustion engines has traditionally been an evolutionary process in which fuel-related problems are met and critical fuel properties are identified and their specific limits defined to resolve the problem. In this regard, this research outlines a vision of lemongrass oil combustion characteristics. In a nut-shell, the combustion phenomena of lemongrass oil were investigated at engine speed of 1500 rpm and compression ratio of 17.5 in a 4-stroke cycle compression ignition engine. Furthermore, the engine tests were conducted with partial premixed charge compression ignition-direct injection (PCCI-DI dual fuel system to profoundly address the combustion phenomena. Analysis of cylinder pressure data and heat-release analysis of neat and premixed lemongrass oil were demonstrated in-detail and compared with conventional diesel. The experimental outcomes disclosed that successful ignition and energy release trends can be obtained from a compression ignition engine fueled with lemongrass oil.
Charge calculation studies done on a single walled carbon nanotube using MOPAC
Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.
2018-04-01
Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate
Calculation of Scattering Amplitude Without Partial Analysis. II; Inclusion of Exchange
Temkin, Aaron; Shertzer, J.; Fisher, Richard R. (Technical Monitor)
2002-01-01
There was a method for calculating the whole scattering amplitude, f(Omega(sub k)), directly. The idea was to calculate the complete wave function Psi numerically, and use it in an integral expression for f, which can be reduced to a 2 dimensional quadrature. The original application was for e-H scattering without exchange. There the Schrodinger reduces a 2-d partial differential equation (pde), which was solved using the finite element method (FEM). Here we extend the method to the exchange approximation. The S.E. can be reduced to a pair of coupled pde's, which are again solved by the FEM. The formal expression for f(Omega(sub k)) consists two integrals, f+/- = f(sub d) +/- f(sub e); f(sub d) is formally the same integral as the no-exchange f. We have also succeeded in reducing f(sub e) to a 2-d integral. Results will be presented at the meeting.
A heterogeneous CPU+GPU Poisson solver for space charge calculations in beam dynamics studies
Energy Technology Data Exchange (ETDEWEB)
Zheng, Dawei; Rienen, Ursula van [University of Rostock, Institute of General Electrical Engineering (Germany)
2016-07-01
In beam dynamics studies in accelerator physics, space charge plays a central role in the low energy regime of an accelerator. Numerical space charge calculations are required, both, in the design phase and in the operation of the machines as well. Due to its efficiency, mostly the Particle-In-Cell (PIC) method is chosen for the space charge calculation. Then, the solution of Poisson's equation for the charge distribution in the rest frame is the most prominent part within the solution process. The Poisson solver directly affects the accuracy of the self-field applied on the charged particles when the equation of motion is solved in the laboratory frame. As the Poisson solver consumes the major part of the computing time in most simulations it has to be as fast as possible since it has to be carried out once per time step. In this work, we demonstrate a novel heterogeneous CPU+GPU routine for the Poisson solver. The novel solver also benefits from our new research results on the utilization of a discrete cosine transform within the classical Hockney and Eastwood's convolution routine.
Spatially resolved charge exchange flux calculations on the Toroidal Pumped Limiter of Tore Supra
International Nuclear Information System (INIS)
Marandet, Y.; Tsitrone, E.; Boerner, P.; Reiter, D.; Beaute, A.; Delchambre, E.; Escarguel, A.; Brezinsek, S.; Genesio, P.; Gunn, J.; Monier-Garbet, P.; Mitteau, R.; Pegourie, B.
2009-01-01
A spatially resolved calculation of the charge exchange particle and energy fluxes on the Toroidal Pumped Limiter (TPL) of Tore Supra is presented, as a first step towards a better understanding and modelling of carbon erosion, migration, as well as deuterium codeposition and bulk diffusion of deuterium in Tore Supra. The results are obtained with the EIRENE code run in a 3D geometry. Physical and chemical erosion maps on the TPL are calculated, and the contribution of neutrals to erosion, especially in the self-shadowed area, is calculated.
Correlation functions for fully or partially state-resolved reactive scattering calculations
International Nuclear Information System (INIS)
Manthe, Uwe; Welsch, Ralph
2014-01-01
Flux correlation functions and the quantum transition state concept are important tools for the accurate description of polyatomic reaction processes. Combined with the multi-configurational time-dependent Hartree approach, they facilitate rigorous full-dimensional calculations of cumulative and initial-state selected reaction probabilities for six atom reactions. In recent work [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)], an approach which allows one to calculate also state-to-state reaction probabilities within the quantum transition state concept has been introduced. This article presents further developments. Alternative generalized flux correlation functions are introduced and discussed. Equations for the calculation of fully state-resolved differential cross section using arbitrary definitions of the body fixed frame are derived. An approach for the efficient calculation of partially state-resolved observables as a function of the collision energy is introduced. Finally, numerical test studying the D + H 2 reaction illustrate important aspects of the formalism
Analytical calculation of dE/dx cluster-charge loss due to threshold effects
International Nuclear Information System (INIS)
Brady, F.P.; Dunn, J.
1997-01-01
This letter presents a simple analytical approximation which allows one to estimate the effect of ADC threshold on the measured cluster-charge size as used for dE/dx determinations. The idea is to gain some intuitive understanding of the cluster-charge loss and not to replace more accurate simulations. The method is applied to the multiple sampling measurements of energy loss in the main time projection chambers (TPCs) of the NA49 experiment at CERN SPS. The calculations are in reasonable agreement with data. (orig.)
High rate partial-state-of-charge operation of VRLA batteries
Moseley, Patrick T.
The world market for 12 V SLI batteries currently stands at around US$ 12 billion. The lack of a serious challenge from other battery types has allowed lead-acid products to serve this market exclusively, with minimal demand for product improvement through research and development, and a sharp competition has, over time, cut sales prices to commodity levels. The electrochemical storage of energy in automobiles now faces the possibility of a major change, in the form of the proposed 36/42 V electrical systems for vehicles that remain primarily powered by internal combustion engines, and of the hybrid electric vehicle. The duty cycle for these two applications sees the battery held at a partial-state-of-charge (PSoC) for most of its life and required to supply, and to accept, charge at unprecedented rates. The remarkable advances achieved with VRLA battery technology for electric vehicles during the past 8-10 years will be of only passing value in overcoming the challenges posed by high rate PSoC service in 36/42 V and HEV duty. This is because the failure modes seen in PSoC are quite different from those faced in EV (deep cycle) use. The replacement of the 12 V SLI will not take place rapidly. However, if the applications which take its place are to be satisfied by a lead-acid product (probably VRLA), rather than by a battery of a different chemistry, a program of development as successful as that mounted for deep cycle duty will be required. The present phase of the Advanced Lead-Acid Battery Consortium (ALABC) R&D program has begun to shed light on those aspects of the function of a VRLA battery which currently limit its life in high rate PSoC duty. The program is also pursuing the several technologies which show promise of overcoming those limits, including multiple tab plate design, mass transport facilitation and minor component (both beneficial and detrimental impurity) management. This paper presents a brief review of the changes which are taking place in
Space-charge calculation for bunched beams with 3-D ellipsoidal symmetry
International Nuclear Information System (INIS)
Garnett, R.W.; Wangler, T.P.
1991-01-01
A method for calculating 3-D space-charge forces has been developed that is suitable for bunched beams of either ions or relativistic electrons. The method is based on the analytic relations between charge-density and electric fields for a distribution with 3-D ellipsoidal symmetry in real space. At each step we use a Fourier-series representation for the smooth particle-density function obtained from the distribution of the macroparticles being tracked through the elements of the system. The resulting smooth electric fields reduce the problem of noise from artificial collisions, associated with small numbers of interacting macroparticles. Example calculations will be shown for comparison with other methods. 4 refs., 2 figs., 1 tab
Matrix-operator method for calculation of dynamics of intense beams of charged particles
International Nuclear Information System (INIS)
Kapchinskij, M.I.; Korenev, I.L.; Rinskij, L.A.
1989-01-01
Calculation algorithm for particle dynamics in high-current cyclic and linear accelerators is suggested. Particle movement in six-dimensional phase space is divided into coherent and incoherent components. Incoherent movement is described by envelope method; particle cluster is considered to be even-charged by tri-axial ellipsoid. Coherent movement is described in para-axial approximation; each structure element of the accelerator transport channel is characterized by six-dimensional matrix of phase coordinate transformation of cluster centre and by shift vector resulting from deviation of focusing element parameters from calculated values. Effect of space charge reflected forces is taken into account in the element matrix. Algorithm software is realized using well-known TRANSPORT program
Energy Technology Data Exchange (ETDEWEB)
Xing, Yan [Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Chen, Bo, E-mail: chenb@ciomp.ac.cn [Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China); Zhang, Hong-Ji; Wang, Hai-Feng; He, Ling-Ping [Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China); Jin, Fang-Yuan [Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)
2016-04-01
Based on the principle of charge division microchannel plate detectors, the inter-electrode capacitances of charge division anodes which are related to electronic noise of the charge sensitive amplifier and crosstalk effect of the anode are presented. Under all the requirements of charge division microchannel plate detectors such as the imaging linearity and spatial resolution, decreasing the inter-electrode capacitances is one way to improve the imaging performance. In this paper, we illustrate the simulation process of calculating the inter-electrode capacitances. Moreover, a Wedge and Strip (WSZ) anode is fabricated with the picosecond laser micromachining process. Comparing the simulated capacitances and measured capacitances, the three-dimensional finite element method is proved to be valid. Furthermore, by adjusting the design parameters of the anode, the effects of the substrate permittivity, insulation width and the size of pitch on the inter-electrode capacitances have been analysed. The structure of the charge division anode has been optimized based on the simulation data.
The impact of dose calculation algorithms on partial and whole breast radiation treatment plans
International Nuclear Information System (INIS)
Basran, Parminder S; Zavgorodni, Sergei; Berrang, Tanya; Olivotto, Ivo A; Beckham, Wayne
2010-01-01
This paper compares the calculated dose to target and normal tissues when using pencil beam (PBC), superposition/convolution (AAA) and Monte Carlo (MC) algorithms for whole breast (WBI) and accelerated partial breast irradiation (APBI) treatment plans. Plans for 10 patients who met all dosimetry constraints on a prospective APBI protocol when using PBC calculations were recomputed with AAA and MC, keeping the monitor units and beam angles fixed. Similar calculations were performed for WBI plans on the same patients. Doses to target and normal tissue volumes were tested for significance using the paired Student's t-test. For WBI plans the average dose to target volumes when using PBC calculations was not significantly different than AAA calculations, the average PBC dose to the ipsilateral breast was 10.5% higher than the AAA calculations and the average MC dose to the ipsilateral breast was 11.8% lower than the PBC calculations. For ABPI plans there were no differences in dose to the planning target volume, ipsilateral breast, heart, ipsilateral lung, or contra-lateral lung. Although not significant, the maximum PBC dose to the contra-lateral breast was 1.9% higher than AAA and the PBC dose to the clinical target volume was 2.1% higher than AAA. When WBI technique is switched to APBI, there was significant reduction in dose to the ipsilateral breast when using PBC, a significant reduction in dose to the ipsilateral lung when using AAA, and a significant reduction in dose to the ipsilateral breast and lung and contra-lateral lung when using MC. There is very good agreement between PBC, AAA and MC for all target and most normal tissues when treating with APBI and WBI and most of the differences in doses to target and normal tissues are not clinically significant. However, a commonly used dosimetry constraint, as recommended by the ASTRO consensus document for APBI, that no point in the contra-lateral breast volume should receive >3% of the prescribed dose needs
Importance of Accurate Charges in Binding Affinity Calculations: A Case of Neuraminidase Series
Energy Technology Data Exchange (ETDEWEB)
Park, Kichul; Kyun, Nack Sung; Cho, Art E. [Korea Univ., Sejong (Korea, Republic of)
2013-02-15
It has been shown that calculating atomic charges using quantum mechanical level theory greatly improves the accuracy of docking. A protocol was developed and shown to be effective. That this protocol works is just a manifestation of the fact that electrostatic interactions are important in protein-ligand binding. In order to investigate how the same protocol helps in prediction of binding affinities, we took a series of known cocrystal structures of influenza neuraminidase inhibitors with the receptor and performed docking with Glide SP, Glide XP, and QPLD, the last being a workflow that incorporates QM/MM calculations to replace the fixed atomic charges of force fields with quantum mechanically recalculated ones at a given docking pose, and predicted the binding affinities of each cocrystal. The correlation with experimental binding affinities considerably improved with QPLD compared to Glide SP/XP yielding r{sup 2} = 0.83. The results suggest that for binding sites, such as that of neuraminidase, which are laden with hydrophilic residues, protocols such as QPLD which utilizes QM-based atomic charges can better predict the binding affinities.
KOBRA 3 - a code for the calculation of space-charge-influenced trajectories in 3-dimensions
International Nuclear Information System (INIS)
Spaedtke, P.; Wipf, S.
1989-06-01
KOBRA3 is a three-dimensional multi-purpose program, written in standard FORTRAN77. The main purpose of the program is to calculate the trajectories of charged particles through a static electro-magnetic field in three dimensions. If space charge is not negligible its influence is taken into account by an iterative process. The Laplace equation is solved for the scalar potential. During the ray tracing, in which the equations of motion for charged particles are solved, the space charge term in the Poisson equation is distributed onto the mesh. By repeating this procedure the steady-state Vlasov equation is solved: ∇ 2 φ+∫∫∫f p dxdydz = 0, where φ is the electro-static potential and f p (r vector, v vector) describes the distribution of the charged particles in space. KOBRA3 can handle finite plasma boundaries, which are found by the program automatically. Special features are included within the program to investigate the beam quality (emittance, transverse energy), and to display the geometry, the trajectories and the potential and magnetic fields graphically. The modular structure of the program enables the user to create his (her) own diagnostic programs or interfaces to the main program. This report is intended to facilitate the use of KOBRA3 by describing the theory, structure and numerical methods used. At GSI (Gesellschaft fuer Schwerionenforschung) the program runs on an IBM 3090-40E. The program has been installed on other machines e.g. CRAY XM-P, CRAY II, VAX 8600, IBM 3090-200, IBM 3033, ATARI ST, IBM-AT. (orig./HSI)
Calculation of Ion Charge State Distributions After Inner-Shell Ionization in Xe Atom
International Nuclear Information System (INIS)
Mohammedein, A.M.; Ghoneim, A.A.; Kandil, M.K.; Kadad, I.M.
2009-01-01
The vacancy cascades following initial inner-shell vacancies in single and multi-ionized atoms often lead to highly charged residual ions. The inner-shell vacancy produced by ionization processes may decay by either a radiative or non-radiative transition. In addition to the vacancy filling processes, there is an electron shake off process due to the change of core potential of the atom. In the calculation of vacancy cascades, the radiative (x-ray) and non-radiative (Auger and Coster-Kronig) branching ratios give valuable information on the de-excitation dynamics of an atom with inner-shell vacancy. The production of multi-charged ions yield by the Auger cascades following inner shell ionization of an atom has been studied both experimentally and theoretically. Multi-charged Xe ions following de-excitation of K, L 1 , L 2,3 , M 1 , M 2,3 and M 4,5 subshell vacancies are calculated using Monte-Carlo algorithm to simulate the vacancy cascade development. Fluorescence yield (radiative) and Auger, Coster- Kronig yield (non- radiative) are evaluated. The decay of K hole state through radiative transitions is found to be more probable than non-radiative transitions in the first step of de-excitation. On the other hand, the decay of L, M vacancies through non-radiative transitions are more probable. The K shell ionization in Xe atom mainly yields Xe 7+ , Xe 8+ , Xe 9+ and Xe 1 0 + ions, and the charged X 8+ ions are the highest. The main product from the L 1 shell ionization is found to be Xe 8+ , Xe 9+ ions, while the charged Xe 8+ ions predominate at L 2,3 hole states. The charged Xe 6+ , Xe 7+ and Xe 8+ ions mainly yield from 3s 1/2 and 3p 1/2 , 3/2 ionization, while Xe in 3d 3/2 , 5/2 hole states mainly turns into Xe 4+ and Xe 5+ ions. The present results are found to agree well with the experimental data. (author)
Directory of Open Access Journals (Sweden)
Xiong Ping
2018-01-01
Full Text Available In order to improve the validity of the previous models on calculating flow pressure for oil well with partially perforating fracture, a new physical model that obeys the actual heterogeneous reservoir characteristics was built. Different conditions, including reservoir with impermeable top and bottom borders or the reservoir top which has constant pressure, were considered. Through dimensionless transformation, Laplace transformation, Fourier cosine transformation, separation of variables, and other mathematical methods, the analytical solution of Laplace domain was obtained. By using Stephenson numerical methods, the numerical solution pressure in a real domain was obtained. The results of this method agree with the numerical simulations, suggesting that this new method is reliable. The following sensitivity analysis showed that the pressure dynamic linear flow curve can be divided into four flow streams of early linear flow, midradial flow, advanced spherical flow, and border controlling flow. Fracture length controls the early linear flow. Permeability anisotropy significantly affects the midradial flow. The degree of penetration and fracture orientation dominantly affect the late spherical flow. The boundary conditions and reservoir boundary width mainly affect the border controlling flow. The method can be used to determine the optimal degree of opening shot, vertical permeability, and other useful parameters, providing theoretical guidance for reservoir engineering analysis.
Directory of Open Access Journals (Sweden)
Jian Li
2012-01-01
Full Text Available Ultra-high-frequency (UHF approaches have caught increasing attention recently and have been considered as a promising technology for online monitoring partial discharge (PD signals. This paper presents a Peano fractal antenna for UHF PD online monitoring of transformer with small size and multiband. The approximate formula for calculating the first resonant frequency of the Peano fractal antenna is presented. The results show that the first resonant frequency of the Peano fractal antenna is smaller than the Hilbert fractal antenna when the outer dimensions are equivalent approximately. The optimal geometric parameters of the antenna were obtained through simulation. Actual PD experiments had been carried out for two typically artificial insulation defect models, while the proposed antenna and the existing Hilbert antenna were both used for the PD measurement. The experimental results show that Peano fractal antenna is qualified for PD online UHF monitoring and a little more suitable than the Hilbert fractal antenna for pattern recognition by analyzing the waveforms of detected UHF PD signals.
A deterministic partial differential equation model for dose calculation in electron radiotherapy.
Duclous, R; Dubroca, B; Frank, M
2010-07-07
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g.Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
A deterministic partial differential equation model for dose calculation in electron radiotherapy
Duclous, R.; Dubroca, B.; Frank, M.
2010-07-01
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
Quantum mechanical calculations related to ionization and charge transfer in DNA
International Nuclear Information System (INIS)
Cauët, E; Liévin, J; Valiev, M; Weare, J H
2012-01-01
Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.
Calculation of the stopping power and the path of charged particles in matter. Application example
International Nuclear Information System (INIS)
Barre, Bertrand; Du Lieu, Pierre
1969-05-01
The path of a charged particle in matter is calculated by integrating the stopping power of the medium against this particle. Depending on the energy of the particle, stopping powers are calculated using Lindhard, Bethe, or semi-empirical smoothing solutions. After exposing recent theories in this field, the authors present a Fortran subroutine which performs these various operations, and covers all energy domains. This routine is available for operation on IBM 360; it uses a magnetic tape library that can take into account experimental results. The subprogram presentation, leaving the user the option of entering the data and using the results at his discretion, allows a particularly flexible use. At the end of this note, some considerations on possible further improvements in the program, and a bibliography of the articles that have dealt with the question from a theoretical or an experimental point of view are discussed [fr
A fully relativistic approach for calculating atomic data for highly charged ions
Energy Technology Data Exchange (ETDEWEB)
Zhang, Hong Lin [Los Alamos National Laboratory; Fontes, Christopher J [Los Alamos National Laboratory; Sampson, Douglas H [PENNSYLVANIA STATE UNIV
2009-01-01
We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.
Directory of Open Access Journals (Sweden)
Raiker Witter
2015-01-01
Full Text Available Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT. Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.
Li, Tian-zeng; Xu, Ying-bin; Hu, Xiao-gen; Shen, Rui; Peng, Xiao-dong; Wu, Wei-jiang; Luo, Lan; Dai, Xin-ming; Zou, Yong-tong; Qi, Shao-hai; Wu, Li-ping; Xie, Ju-lin; Deng, Xiao-xin; Chen, E; Zhang, Hui-Zhen
2005-08-01
To investigate the effect of negative charge aerosol (NCA) on the treatment of burn wound. Patients with superficial or deep partial thickness burn only were enrolled in the study, and they were randomly divided into trial group (T, including 180 cases of superficial thickness burn and 100 cases of deep partial thickness burn), control group (C, including 30 cases with superficial thickness burn and 30 with deep partial thickness burn), and self control group (SC, including 10 cases with superficial thickness burn and 10 with deep partial thickness burn). The patients in T and SC groups were treated with NCA for 1.5 hours, 1-2 times a day, from 6 postburn hour (PBH) to 2 postburn day (PBD), while those in C group received conventional treatment. For those in SC group, some of the wounds were covered with sterile schissel, while other wounds without schissel covering. The general changes in the wounds during NCA treatment were observed, and bacterial culture before and after NCA treatment was performed. The healing time was recorded and the blood biochemical parameters were determined. Rat model with deep partial thickness scald was established, and the rats were also divided into T and C groups, and received treatment as in human. Tissue samples were harvested from the wounds of rats in the 2 groups before and 1, 2, 3 weeks after treatment for pathological examination. There was no infection and little exudation in the patients in T group. No bacteria were found in the wound before and after NCA treatment. The healing time of the wounds of patients with superficial and deep partial thickness burn in T group was 6.3 +/- 1.6 d and 15.1 +/- 3.1 d, respectively, which was obviously shorter than those in C group (11.3 +/- 1.4 d and 21.2 +/- 1.4 d, P Negative charge aerosol is safe and effective in promoting wound healing of the patients with partial thickness burns.
International Nuclear Information System (INIS)
Auden, E.C.; Vizkelethy, G.; Serkland, D.K.; Bossert, D.J.; Doyle, B.L.
2017-01-01
The Hecht equation can be used to model the nonlinear degradation of charge collection efficiency (CCE) in response to radiation-induced displacement damage in both fully and partially depleted GaAs photodiodes. CCE degradation is measured for laser-generated photocurrent as a function of fluence and bias in Al_0_._3Ga_0_._7As/GaAs/Al_0_._2_5Ga_0_._7_5As p-i-n photodiodes which have been irradiated with 12 MeV C and 7.5 MeV Si ions. CCE is observed to degrade more rapidly with fluence in partially depleted photodiodes than in fully depleted photodiodes. When the intrinsic GaAs layer is fully depleted, the 2-carrier Hecht equation describes CCE degradation as photogenerated electrons and holes recombine at defect sites created by radiation damage in the depletion region. If the GaAs layer is partially depleted, CCE degradation is more appropriately modeled as the sum of the 2-carrier Hecht equation applied to electrons and holes generated within the depletion region and the 1-carrier Hecht equation applied to minority carriers that diffuse from the field-free (non-depleted) region into the depletion region. Enhanced CCE degradation is attributed to holes that recombine within the field-free region of the partially depleted intrinsic GaAs layer before they can diffuse into the depletion region.
Energy Technology Data Exchange (ETDEWEB)
Auden, E.C., E-mail: eauden@sandia.gov; Vizkelethy, G.; Serkland, D.K.; Bossert, D.J.; Doyle, B.L.
2017-05-15
The Hecht equation can be used to model the nonlinear degradation of charge collection efficiency (CCE) in response to radiation-induced displacement damage in both fully and partially depleted GaAs photodiodes. CCE degradation is measured for laser-generated photocurrent as a function of fluence and bias in Al{sub 0.3}Ga{sub 0.7}As/GaAs/Al{sub 0.25}Ga{sub 0.75}As p-i-n photodiodes which have been irradiated with 12 MeV C and 7.5 MeV Si ions. CCE is observed to degrade more rapidly with fluence in partially depleted photodiodes than in fully depleted photodiodes. When the intrinsic GaAs layer is fully depleted, the 2-carrier Hecht equation describes CCE degradation as photogenerated electrons and holes recombine at defect sites created by radiation damage in the depletion region. If the GaAs layer is partially depleted, CCE degradation is more appropriately modeled as the sum of the 2-carrier Hecht equation applied to electrons and holes generated within the depletion region and the 1-carrier Hecht equation applied to minority carriers that diffuse from the field-free (non-depleted) region into the depletion region. Enhanced CCE degradation is attributed to holes that recombine within the field-free region of the partially depleted intrinsic GaAs layer before they can diffuse into the depletion region.
International Nuclear Information System (INIS)
Song, Linze; Shi, Qiang
2015-01-01
We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated
International Nuclear Information System (INIS)
Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.
1997-01-01
Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society
Guo, Guang-Yu; Ishibashi, Shoji; Tamura, Tomoyuki; Terakura, Kiyoyuki
2007-03-01
Since the discovery of carbon nanotubes (CNTs) in 1991 by Iijima, carbon and other nanotubes have attracted considerable interest worldwide because of their unusual properties and also great potentials for technological applications. Though CNTs continue to attract great interest, other nanotubes such as BN nanotubes (BN-NTs) may offer different opportunities that CNTs cannot provide. In this contribution, we present the results of our recent systematic ab initio calculations of the static dielectric constant, electric polarizability, Born dynamical charge, electrostriction coefficient and piezoelectric constant of BN-NTs using the latest crystalline finite electric field theory [1]. [1] I. Souza, J. Iniguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002); P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).
International Nuclear Information System (INIS)
Reynolds, Jacob G.
2013-01-01
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 NaOH-NaAl(OH 4 H 2 O system, a system that simplifies Hanford nuclear waste. The partial molar properties of H 2 O, NaOH, and NaAl(OH) 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
Yu, Shi; Li, Ming-Hsin; Choi, Seok Ki; Baker, James R; Larson, Ronald G
2013-09-03
The ability of poly(amido amine) (or PAMAM) dendrimers to condense semiflexible dsDNA and penetrate cell membranes gives them great potential in gene therapy and drug delivery but their high positive surface charge makes them cytotoxic. Here, we describe the effects of partial neutralization by acetylation on DNA condensation using light scattering, circular dichroism, and single molecule imaging of dendrimer-DNA complexes combed onto surfaces and tethered to those surfaces under flow. We find that DNA can be condensed by generation-five (G5) dendrimers even when the surface charges are more than 65% neutralized, but that such dendrimers bind negligibly when an end-tethered DNA is stretched in flow. We also find that when fully charged dendrimers are introduced by flow to end-tethered DNA, all DNA molecules become equally highly coated with dendrimers at a rate that becomes very fast at high dendrimer concentration, and that dendrimers remain bound during subsequent flow of dendrimer-free buffer. These results suggest that the presence of dendrimer-free DNA coexisting with dendrimer-bound DNA after bulk mixing of the two in solution may result from diffusion-limited irreversible dendrimer-DNA binding, rather than, or in addition to, the previously proposed cooperative binding mechanism of dendrimers to DNA.
Directory of Open Access Journals (Sweden)
Ronald G. Larson
2013-09-01
Full Text Available The ability of poly(amido amine (or PAMAM dendrimers to condense semiflexible dsDNA and penetrate cell membranes gives them great potential in gene therapy and drug delivery but their high positive surface charge makes them cytotoxic. Here, we describe the effects of partial neutralization by acetylation on DNA condensation using light scattering, circular dichroism, and single molecule imaging of dendrimer-DNA complexes combed onto surfaces and tethered to those surfaces under flow. We find that DNA can be condensed by generation-five (G5 dendrimers even when the surface charges are more than 65% neutralized, but that such dendrimers bind negligibly when an end-tethered DNA is stretched in flow. We also find that when fully charged dendrimers are introduced by flow to end-tethered DNA, all DNA molecules become equally highly coated with dendrimers at a rate that becomes very fast at high dendrimer concentration, and that dendrimers remain bound during subsequent flow of dendrimer-free buffer. These results suggest that the presence of dendrimer-free DNA coexisting with dendrimer-bound DNA after bulk mixing of the two in solution may result from diffusion-limited irreversible dendrimer-DNA binding, rather than, or in addition to, the previously proposed cooperative binding mechanism of dendrimers to DNA.
ZZ RECOIL/B, Heavy Charged Particle Recoil Spectra Library for Radiation Damage Calculation
International Nuclear Information System (INIS)
Gabriel, T.A.; Amburgey, J.D.; Greene, N.M.
1983-01-01
1 - Description of problem or function: Format: GAM-II group structure; Number of groups: 104 neutron and Recoil-energy groups; Nuclides: Elements Included in Charged-Particle Recoil Data Base: Al, W, Ti, Pb, V, Mg, Cr, Be, Mn, C, Fe, Au, Co, Si, Ni, B-10, Cu, B-11, Zr, N, Nb, Li-6, Mo, Li-7, Ta (Data for Ta-181,Ta-182), O, Origin: ENDF/B-IV cross-section data. A heavy charged-particle recoil data base (primary knock-on atom (PKA) spectra) and an analysis program have been created to assist experimentalists in studying, evaluating, and correlating radiation-damage effects in different neutron environments. Since experimentally obtained controlled thermo-nuclear-reactor-type neutron spectra are not presently available, the data base can be extremely useful in relating currently obtainable radiation damage to that which is anticipated in future fusion devices. However, the usefulness of the data base is not restricted to just CTR needs. Most of the elements of interest to the radiation-damage community and all neutron reactions of any significance for these elements have been processed, using available ENDF/B-IV cross-section data, and are included in the data base. Calculated data such as primary recoil spectra, displacement rates, and gas-production rates, obtained with the data base, for different radiation environments are presented and compared with previous calculations. Primary neutrons with energies up to 20 MeV have been considered. The elements included in the data base are listed in Table I. All neutron reactions of significance for these elements (i.e., elastic, inelastic, (n,2n), (n,3n), (n,p), (n,sigma), (n,gamma), etc.,) which have cross sections available from ENDF/B-IV have been processed and placed in the data base. Table I - Elements Included in Charged-Particle Recoil Data Base: Al, W, Ti, Pb, V, Mg, Cr, Be, Mn, C, Fe, Au, Co, Si, Ni, 10 B, Cu, 11 B, Zr, N, Nb, 6 Li, Mo, 7 Li, Ta (Data for Ta 181 ,Ta 182 ), O. 2 - Method of solution: The neutron
International Nuclear Information System (INIS)
Filippov, A.V.; Shirkov, G.D.; Consoli, F.; Gammino, S.; Ciavola, G.; Celona, L.; Barbarino, S.
2008-01-01
The investigation of the widespread model for the calculation of ion charge-state distributions (CSD) in electron cyclotron-resonance ion source based on the set of balance equations is given. The modification of this model that allows one to describe the confinement and accumulation processes of highly charged ions in ECR plasma for gas mixing case more precisely is discussed. The new approach for the time confinement calculation (ions and electrons) based on the theory of Pastukhov is offered, viz. - calculation of confinement times during two step minimization of special type functionals. The results obtained by this approach have been compared with available experimental data
Calculation of partial enthalpies in argon-krypton mixtures by NPT molecular dynamics
Sindzingre, P.; Massobrio, C.; Ciccotti, G.; Frenkel, D.
1989-01-01
In an earlier paper, we have indicated how, by using a particle-insertion technique, partial molar enthalpies and related quantities can be evaluated from simulations on a single state point. In the present paper we apply this method to a Lennard-Jones argon-krypton mixture. For this particular
Partial briquetting of coal charges as a means of utilizing lower-grade coal for coke making
Energy Technology Data Exchange (ETDEWEB)
Pieters, B.J. (Iscor Limited, Newcastle (South Africa))
1991-08-01
The paper describes the difficulties experienced with inferior coking coals as Iscor began using larger blast furnaces for the production of liquid iron. Research conducted at Iscor from 1977 to 1979 showed that benefits could be gained from the use of partially briquetted charges, and it was decided to install briquetting plants at the Vanderbijlpark and Newcastle Works. Details are given of the latter plant, which was supplied by a consortium consisting of Voest Alpine, Didier Engineering, and Sumitomo Metal Industries. Sumitomo also supplied information on the optimization of coke quality along the lines of their Sumicoal System. The results have been a marked improvement in coke quality, much better blast-furnace operation, and increased productivity. 11 figs., 3 tabs.
The syngas production by partial oxidation using a homogeneous charge compression ignition engine
International Nuclear Information System (INIS)
Yang, Yoon Cheol; Lim, Mun Sup; Chun, Young Nam
2009-01-01
It is essential to develop the environment-friendly alternative energies urgently considering the limited fossil fuel and the global warming caused by environmental destruction. In this research, the new technology was studied to produce syngas from methane or simulated biogas with a HCCI reforming engine. The purpose is to provide the basics for the research on biogas treatment mainly comprising of methane and carbon dioxide, the cause of global warming. This experiment was conducted on the changes in syngas concentration according to the variations of oxygen/methane ratio, total flow rate, intake heating temperature, CO 2 in mixture and oxygen enrichment with partial oxidation. Through the parametric screening studies, optimum conditions and their results in this study was taken as follows; The maximum content of syngas was; 27.4% at 0.3 of oxygen/methane ratio, 32.38% at 117.3 L/min of total flow rate, and 35.83% at 355 C of intake heating temperature. 41.06% of syngas was produced at 50.33% of oxygen enrichment ratio. (author)
Inline state of health estimation of lithium-ion batteries using state of charge calculation
Sepasi, Saeed; Ghorbani, Reza; Liaw, Bor Yann
2015-12-01
The determination of state-of-health (SOH) and state-of-charge (SOC) is challenging and remains as an active research area in academia and industry due to its importance for Li-ion battery applications. The estimation process poses more challenges after substantial battery aging. This paper presents an inline SOH and SOC estimation method for Li-ion battery packs, specifically for those based on LiFePO4 chemistry. This new hybridized SOC and SOH estimator can be used for battery packs. Inline estimated model parameters were used in a compounded SOC + SOH estimator consisting of the SOC calculation based on coulomb counting method as an expedient approach and an SOH observer using an extended Kalman filter (EKF) technique for calibrating the estimates from the coulomb counting method. The algorithm's low SOC and SOH estimation error, fast response time, and less-demanding computational requirement make it practical for on-board estimations. The simulation and experimental results, along with the test bed structure, are presented to validate the proposed methodology on a single cell and a 3S1P LiFePO4 battery pack.
CNDO/2-SCF and PCILO (MO) calculations on the 1-butene/NA/and (charge-transfer) complex
Energy Technology Data Exchange (ETDEWEB)
Lochmann, R; Meiler, W
1977-01-01
CNDO/2-SCF and PCILO (MO) calculations on the 1-Butene/Na/sup +/ (charge-transfer) complex involving the olefinic m electrons were made in connection with butene adsorption in zeolites, including the effect of the cation on the conformation of the butene in the zeolite cavity. Calculations were made of rotational energy barriers, preferred cation arrangements with respect to the butene molecule, and charge distributions by both methods. Taking into account systematic errors with the two methods, it is concluded that the PCILO method, which predicts a stabilization of the skew over the cis conformation by the cation, gives closer agreement with experiment. Graph, tables, diagrams, and 19 references.
Recent research on stishovite: Hugoniot and partial release Z experiments and DFT EOS calculations.
Energy Technology Data Exchange (ETDEWEB)
Furnish, Michael D.; Shulenburger, Luke; Desjarlais, Michael; Fei, Yingwei
2018-04-01
We have conducted a series of ride-along experiments on the Z facility to ascertain the Hugoniot of silica centered in the stishovite phase over a range 0.4 - 1.0 TPa, together with partial release states produced at the interface between the sample and a fused silica window. The stishovite samples were synthesized in a large-volume multi-anvil press at 15 GPa and 1773 K, with an initial density of 4.29 gm/cc. The new Z experiments on stishovite fill in a gap between gas gun experiments and NIF experiments. The states are compared with the Hugoniots of quartz and fused silica for inferences as to EOS. They are generally consistent with Sesame 7360 predictions. Sound speed constraints from these data are discussed. The new Hugoniot data cross over the melting curve of stishovite; together with the partial-release data and predictions from density-functional theory modeling, they provide insights into the properties of solid and liquid under extreme conditions. These data are fundamentally important for understanding the interior of silicate-based super-Earths.
International Nuclear Information System (INIS)
Grudzevich, O.D.; Zelenetskij, A.V.; Pashchenko, A.B.
1986-01-01
The last version of the KOP program for calculating cross sections of neutron and charged particle interaction with atomic nuclei within the scope of the optical model is described. The structure and program organization, library of total parameters of the optical potential, program identificators and peculiarities of its operation, input of source data and output of calculational results for printing are described in detail. The KOP program is described in Fortran- and adapted for EC-1033 computer
Final Report for 'Design calculations for high-space-charge beam-to-RF conversion'
International Nuclear Information System (INIS)
Smithe, David N.
2008-01-01
Accelerator facility upgrades, new accelerator applications, and future design efforts are leading to novel klystron and IOT device concepts, including multiple beam, high-order mode operation, and new geometry configurations of old concepts. At the same time, a new simulation capability, based upon finite-difference 'cut-cell' boundaries, has emerged and is transforming the existing modeling and design capability with unparalleled realism, greater flexibility, and improved accuracy. This same new technology can also be brought to bear on a difficult-to-study aspect of the energy recovery linac (ERL), namely the accurate modeling of the exit beam, and design of the beam dump for optimum energy efficiency. We have developed new capability for design calculations and modeling of a broad class of devices which convert bunched beam kinetic energy to RF energy, including RF sources, as for example, klystrons, gyro-klystrons, IOT's, TWT's, and other devices in which space-charge effects are important. Recent advances in geometry representation now permits very accurate representation of the curved metallic surfaces common to RF sources, resulting in unprecedented simulation accuracy. In the Phase I work, we evaluated and demonstrated the capabilities of the new geometry representation technology as applied to modeling and design of output cavity components of klystron, IOT's, and energy recovery srf cavities. We identified and prioritized which aspects of the design study process to pursue and improve in Phase II. The development and use of the new accurate geometry modeling technology on RF sources for DOE accelerators will help spark a new generational modeling and design capability, free from many of the constraints and inaccuracy associated with the previous generation of 'stair-step' geometry modeling tools. This new capability is ultimately expected to impact all fields with high power RF sources, including DOE fusion research, communications, radar and other
International Nuclear Information System (INIS)
Guirlet, R.; Mattioli, M.; DeMichelis, C.; Hess, W.; Pecquet, A.L.
1995-01-01
Effective charge measurements and calculations are presented for the Tore Supra, using visible Bremsstrahlung diagnostics. The measurements, are presented together with a reliability test of the results are discussed, by means of an impurity transport code simulating all available experimental data (XUV line spectroscopy, soft X-ray emission and Bremsstrahlung). (author) 5 refs.; 10 figs
International Nuclear Information System (INIS)
Tonkonogov, M.P.; Medvedev, V.Ya.
2003-01-01
The formulas for volume charge distribution, complex permittivity, static dielectric constant for the crystals with hydrogen bonds are proposed. With help of the formulas the structure defect concentration, relaxation energy of relaxators were calculated for important electronic and optoelectronic materials as mica, KDP and DKDP crystals, gypsum, talk
Johnson, Kenneth L.; White, K. Preston, Jr.
2012-01-01
The NASA Engineering and Safety Center was requested to improve on the Best Practices document produced for the NESC assessment, Verification of Probabilistic Requirements for the Constellation Program, by giving a recommended procedure for using acceptance sampling by variables techniques as an alternative to the potentially resource-intensive acceptance sampling by attributes method given in the document. In this paper, the results of empirical tests intended to assess the accuracy of acceptance sampling plan calculators implemented for six variable distributions are presented.
Hsieh, Po-Fan; Wang, Yu-De; Huang, Chi-Ping; Wu, Hsi-Chin; Yang, Che-Rei; Chen, Guang-Heng; Chang, Chao-Hsiang
2016-07-01
We proposed a mathematical formula to calculate contact surface area between a tumor and renal parenchyma. We examined the applicability of using contact surface area to predict renal function after partial nephrectomy. We performed this retrospective study in patients who underwent partial nephrectomy between January 2012 and December 2014. Based on abdominopelvic computerized tomography or magnetic resonance imaging, we calculated the contact surface area using the formula (2*π*radius*depth) developed by integral calculus. We then evaluated the correlation between contact surface area and perioperative parameters, and compared contact surface area and R.E.N.A.L. (Radius/Exophytic/endophytic/Nearness to collecting system/Anterior/Location) score in predicting a reduction in renal function. Overall 35, 26 and 45 patients underwent partial nephrectomy with open, laparoscopic and robotic approaches, respectively. Mean ± SD contact surface area was 30.7±26.1 cm(2) and median (IQR) R.E.N.A.L. score was 7 (2.25). Spearman correlation analysis showed that contact surface area was significantly associated with estimated blood loss (p=0.04), operative time (p=0.04) and percent change in estimated glomerular filtration rate (p contact surface area and R.E.N.A.L. score independently affected percent change in estimated glomerular filtration rate (p contact surface area was a better independent predictor of a greater than 10% change in estimated glomerular filtration rate compared to R.E.N.A.L. score (AUC 0.86 vs 0.69). Using this simple mathematical method, contact surface area was associated with surgical outcomes. Compared to R.E.N.A.L. score, contact surface area was a better predictor of functional change after partial nephrectomy. Copyright © 2016 American Urological Association Education and Research, Inc. Published by Elsevier Inc. All rights reserved.
Recent research on stishovite: Hugoniot and partial release Z experiments and DFT EOS calculations
Furnish, Michael; Shulenburger, Luke; Desjarlais, Michael; Fei, Yingwei
2017-06-01
We have conducted a series of ride-along experiments on the Z facility to ascertain the Hugoniot of silica centered in the stishovite phase over a range 0.4 - 1.0 TPa, together with partial release states produced at the interface between the sample and a fused silica window. The stishovite samples were synthesized in a large-volume multi-anvil press at 15 GPa and 1773 K, with an initial density of 4.29 gm/cc. The new Z experiments on stishovite fill in a gap between gas gun experiments and NIF experiments. The states are compared with the Hugoniots of quartz and fused silica for inferences as to EOS. They are generally consistent with Sesame 7360 predictions. Sound speed constraints from these data are discussed. The new Hugoniot data cross over the melting curve of stishovite, providing insight into the properties of solid and liquid under extreme conditions in conjunction with predictions from density-functional theory modeling. These data are fundamentally important for understanding the interior of silicate-based super-Earths. Sandia National Labs is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. Dept. of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Juddoo, Mrinal; Masri, Assaad R.; Pope, Stephen B.
2011-12-01
This paper reports measured stability limits and PDF calculations of piloted, turbulent flames of compressed natural gas (CNG) partially-premixed with either pure oxygen, or with varying levels of O2/N2. Stability limits are presented for flames of CNG fuel premixed with up to 20% oxygen as well as CNG-O2-N2 fuel where the O2 content is varied from 8 to 22% by volume. Calculations are presented for (i) Sydney flame B [Masri et al. 1988] which uses pure CNG as well as flames B15 to B25 where the CNG is partially-premixed with 15-25% oxygen by volume, respectively and (ii) Sandia methane-air (1:3 by volume) flame E [Barlow et al. 2005] as well as new flames E15 and E25 that are partially-premixed with 'reconstituted air' where the O2 content in nitrogen is 15 and 25% by volume, respectively. The calculations solve a transported PDF of composition using a particle-based Monte Carlo method and employ the EMST mixing model as well as detailed chemical kinetics. The addition of oxygen to the fuel increases stability, shortens the flames, broadens the reaction zone, and shifts the stoichiometric mixture fraction towards the inner side of the jet. It is found that for pure CNG flames where the reaction zone is narrow (∼0.1 in mixture fraction space), the PDF calculations fail to reproduce the correct level of local extinction on approach to blow-off. A broadening in the reaction zone up to about 0.25 in mixture fraction space is needed for the PDF/EMST approach to be able to capture these finite-rate chemistry effects. It is also found that for the same level of partial premixing, increasing the O2/N2 ratio increases the maximum levels of CO and NO but shifts the peak to richer mixture fractions. Over the range of oxygenation investigated here, stability limits have shown to improve almost linearly with increasing oxygen levels in the fuel and with increasing the contribution of release rate from the pilot.
Calculation of gas-flow in plasma reactor for carbon partial oxidation
Bespala, Evgeny; Myshkin, Vyacheslav; Novoselov, Ivan; Pavliuk, Alexander; Makarevich, Semen; Bespala, Yuliya
2018-03-01
The paper discusses isotopic effects at carbon oxidation in low temperature non-equilibrium plasma at constant magnetic field. There is described routine of experiment and defined optimal parameters ensuring maximum enrichment factor at given electrophysical, gas-dynamic, and thermodymanical parameters. It has been demonstrated that at high-frequency generator capacity of 4 kW, supply frequency of 27 MHz and field density of 44 mT the concentration of paramagnetic heavy nuclei 13C in gaseous phase increases up to 1.78 % compared to 1.11 % for natural concentration. Authors explain isotopic effect decrease during plasmachemical separation induced by mixing gas flows enriched in different isotopes at the lack of product quench. With the help of modeling the motion of gas flows inside the plasma-chemical reactor based on numerical calculation of Navier-Stokes equation authors determine zones of gas mixing and cooling speed. To increase isotopic effects and proportion of 13C in gaseous phase it has been proposed to use quench in the form of Laval nozzle of refractory steel. The article represents results on calculation of optimal Laval Nozzle parameters for plasma-chemical reactor of chosen geometry of. There are also given dependences of quench time of products on pressure at the diffuser output and on critical section diameter. Authors determine the location of quench inside the plasma-chemical reactor in the paper.
A dynamic method for charging-up calculations: the case of GEM
Correia, P M M; Azevedo, C D R; Silva, A L M; Veenhof, R; Nemallapudi, Mythra Varun; Veloso, J F C A
2014-01-01
The simulation of Micro Pattern Gaseous Detectors (MPGDs) signal response is an important and powerful tool for the design and optimization of such detectors. However, several attempts to simulate exactly the effective charge gain have not been completely successful. Namely, the gain stability over time has not been fully understood. Charging-up of the insulator surfaces have been pointed as one of the responsible for the difference between experimental and Monte Carlo results. This work describes two iterative methods to simulate the charging-up in one MPGD device, the Gas Electron Multiplier (GEM). The first method uses a constant step for avalanches time evolution, very detailed, but slower to compute. The second method uses a dynamic step that improves the computing time. Good agreement between both methods was reached. Despite of comparison with experimental results shows that charging-up plays an important role in detectors operation, should not be the only responsible for the difference between simulat...
International Nuclear Information System (INIS)
Kubobuchi, Kei; Imai, Hideto
2015-01-01
Redox reaction behaviors of a lithium ion secondary battery were investigated by K-edge in-situ XANES and L-edge XANES measurements combined with ab initio XANES simulation. During the charge process, the shape of K-edge XANES spectra was found to change, suggesting contribution of Mn 3d electron to charge and discharge. The detailed analysis based on first-principles electronic structure calculation and ab initio XANES simulation, however, indicated that valence change of Mn is little and rather O largely contribute to the reaction. (author)
International Nuclear Information System (INIS)
Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli
2014-01-01
The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model
Energy Technology Data Exchange (ETDEWEB)
Pavanello, Michele [Department of Chemistry, Rutgers University, Newark, New Jersey 07102-1811 (United States); Van Voorhis, Troy [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Visscher, Lucas [Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Neugebauer, Johannes [Theoretische Organische Chemie, Organisch-Chemisches Institut der Westfaelischen Wilhelms-Universitaet Muenster, Corrensstrasse 40, 48149 Muenster (Germany)
2013-02-07
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 for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.
Moore, Christopher; Stanescu, Tudor D.; Tewari, Sumanta
2018-04-01
We show that a pair of overlapping Majorana bound states (MBSs) forming a partially separated Andreev bound state (ps-ABS) represents a generic low-energy feature in spin-orbit-coupled semiconductor-superconductor (SM-SC) hybrid nanowire in the presence of a Zeeman field. The ps-ABS interpolates continuously between the "garden variety" ABS, which consists of two MBSs sitting on top of each other, and the topologically protected Majorana zero modes (MZMs), which are separated by a distance given by the length of the wire. The really problematic ps-ABSs consist of component MBSs separated by a distance of the order of the characteristic Majorana decay length ξ , and have nearly zero energy in a significant range of control parameters, such as the Zeeman field and chemical potential, within the topologically trivial phase. Despite being topologically trivial, such ps-ABSs can generate signatures identical to MZMs in local charge tunneling experiments. In particular, the height of the zero-bias conductance peak (ZBCP) generated by ps-ABSs has the quantized value 2 e2/h , and it can remain unchanged in an extended range of experimental parameters, such as Zeeman field and the tunnel barrier height. We illustrate the formation of such low-energy robust ps-ABSs in two experimentally relevant situations: a hybrid SM-SC system consisting of a proximitized nanowire coupled to a quantum dot and the SM-SC system in the presence of a spatially varying inhomogeneous potential. We then show that, unlike local measurements, a two-terminal experiment involving charge tunneling at both ends of the wire is capable of distinguishing between the generic ps-ABSs and the non-Abelian MZMs. While the MZMs localized at the opposite ends of the wire generate correlated differential conduction spectra, including correlations in energy splittings and critical Zeeman fields associated with the emergence of the ZBCPs, such correlations are absent if the ZBCPs are due to ps-ABSs emerging in the
Calculation and measurement of space charge in MV-size xxtruded cables systems under load conditions
Morshuis, P.H.F.; Bodega, R.; Fabiani, D.; Montanari, G.C.; Dissado, L.A.; Smit, J.J.
2007-01-01
A load current in dc high voltage cables results in a temperature drop across the insulation and hence a radial distribution of the insulation conductivity is found. Direct consequence is an accumulation of space charge in the bulk of the nsulation, that may significantly affect its reliability.
Progress in 3D Space-charge Calculations in the GPT Code
Pöplau, G.; Rienen, van U.; Loos, de M.J.; Geer, van der S.B.
2004-01-01
The mesh-based 3D space-charge routine in the GPT (General Particle Tracer, Pulsar Physics) code scales linearly with the number of particles in terms of CPU time and allows a million particles to be tracked on a normal PC. The crucial ingredient of the routine is a non-equidistant multi-grid
International Nuclear Information System (INIS)
Di Bartolomeo, Antonio; Giubileo, Filippo; Santandrea, Salvatore; Romeo, Francesco; Citro, Roberta; Schroeder, Thomas; Lupina, Grzegorz
2011-01-01
We discuss the origin of an additional dip other than the charge neutrality point observed in the transfer characteristics of graphene-based field-effect transistors with a Si/SiO 2 substrate used as the back-gate. The double dip is proved to arise from charge transfer between the graphene and the metal electrodes, while charge storage at the graphene/SiO 2 interface can make it more evident. Considering a different Fermi energy from the neutrality point along the channel and partial charge pinning at the contacts, we propose a model which explains all the features observed in the gate voltage loops. We finally show that the double dip enhanced hysteresis in the transfer characteristics can be exploited to realize graphene-based memory devices.
Belpassi, Leonardo; Reca, Michael L; Tarantelli, Francesco; Roncaratti, Luiz F; Pirani, Fernando; Cappelletti, David; Faure, Alexandre; Scribano, Yohann
2010-09-22
Integral cross-section measurements for the system water-H(2) in molecular-beam scattering experiments are reported. Their analysis demonstrates that the average attractive component of the water-H(2) intermolecular potential in the well region is about 30% stronger than dispersion and induction forces would imply. An extensive and detailed theoretical analysis of the electron charge displacement accompanying the interaction, over several crucial sections of the potential energy surface (PES), shows that water-H(2) interaction is accompanied by charge transfer (CT) and that the observed stabilization energy correlates quantitatively with CT magnitude at all distances. Based on the experimentally determined potential and the calculated CT, a general theoretical model is devised which reproduces very accurately PES sections obtained at the CCSD(T) level with large basis sets. The energy stabilization associated with CT is calculated to be 2.5 eV per electron transferred. Thus, CT is shown to be a significant, strongly stereospecific component of the interaction, with water functioning as electron donor or acceptor in different orientations. The general relevance of these findings for water's chemistry is discussed.
Energy Technology Data Exchange (ETDEWEB)
Rak, Zs.; Rost, C. M.; Lim, M.; Maria, J.-P.; Brenner, D. W. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695-7907 (United States); Sarker, P.; Toher, C.; Curtarolo, S. [Department of Mechanical Engineering and Materials Science and Center for Materials Genomics, Duke University, Durham, North Carolina 27708 (United States)
2016-09-07
Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg{sub 0.1}Co{sub 0.1}Ni{sub 0.1}Cu{sub 0.1}Zn{sub 0.1})O{sub 0.5}, termed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and to probe whether simple expressions may exist that predict stability. The calculations predict that the average lattice constants of the ternary structures provide good approximations to that of the random structures. For J14, Bader charges are transferable between the binary, ternary, and random structures. For J14 + Sc and J14 + Li, average Bader charges in the entropic structures can be estimated from the ternary compositions. Addition of Sc to J14 reduces the majority of Cu, which show large displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent with experiment, and oxidizes some of Co as well as some of Ni and Cu. The Bader charges and spin-resolved density of states (DOS) for Co{sup +3} in J14 + Li are very different from Co{sup +2}, while for Cu and Ni the Bader charges form continuous distributions and the two DOS are similar for the two oxidation states. Experimental detection of different oxidation states may therefore be challenging for Cu and Ni compared to Co. Based on these results, empirical stability parameters for these entropic oxides may be more complicated than those for non-oxide entropic solids.
A dynamic method for charging-up calculations: the case of GEM
International Nuclear Information System (INIS)
Correia, P M M; Oliveira, C A B; Azevedo, C D R; Silva, A L M; Veloso, J F C A; Veenhof, R; Nemallapudi, M Varun
2014-01-01
The simulation of Micro Pattern Gaseous Detectors (MPGDs) signal response is an important and powerful tool for the design and optimization of such detectors. However, several attempts to exactly simulate the effective gas gain have not been completely successful. Namely, the gain stability over time has not been fully understood. Charging-up of the insulator surfaces have been pointed as one of the responsible for the difference between experimental and Monte Carlo results. This work describes two iterative methods to simulate the charging-up in one MPGD device, the Gas Electron Multiplier (GEM). The first method, which uses a constant step size for avalanches time evolution, is very detailed but slow to compute. The second method instead uses a dynamic step-size that improves the computing time. Good agreement between both methods was achieved. Comparison with experimental results shows that charging-up plays an important role in detectors operation, explaining the time evolution of the gain. However it doesn't seem to be the only responsible for the difference between measurements and Monte Carlo simulations
Energy Technology Data Exchange (ETDEWEB)
Toshito, T.; /CREST, Japan Sci. Tech. Corp. /KEK, Tsukuba; Kodama, K.; /Aichi U. of Education; Sihver, L.; /Chalmers U. Tech.; Yusa, K.; /Gunma U., Maebashi; Ozaki, M.; /JAXA, Sagamihara; Amako, K.; Kameoka, S.; Murakami, K.; Sasaki, T.; /KEK, Tsukuba; Aoki, S.; /Kobe U.; Ban, T.; Fukuda, T.; Komatsu, M.; Kubota, H.; Naganawa, N.; Nakamura, T.; Nakano, T.; Natsume, M.; Niwa, K.; Takahashi, S.; Yoshida, J.; /Nagoya U. /Naruto U. of Education /NIRS, Chiba /SLAC /Toho U.
2011-11-10
We have studied charged nuclear fragments produced by 200 - 400 MeV/nucleon carbon ions, interacting with water and polycarbonate, using a newly developed emulsion detector. Total and partial charge-changing cross sections for the production of B, Be, and Li fragments were measured and compared with both previously published measurements, and model predictions. This study is of importance for validating and improving carbon ion therapy treatment planning systems, and for estimating the radiological risks for personnel on space missions, since carbon is a significant component of the Galactic Cosmic Rays.
Mahant, A. K.; Rao, P. S.; Misra, S. C.
1994-07-01
In the calculational model developed by Warren and Shah for the computation of the gamma sensitivity ( Sγ) it has been observed that the computed Sγ value is quite sensitive to the space charge distribution function assumed for the insulator region and the energy of the gamma photons. The Sγ of SPNDs with Pt, Co and V emitters (manufactured by Thermocoax, France) has been measured at 60Co photon energy and a good correlation between the measured and computed values has been obtained using a composite space charge density function (CSCD), the details of which are presented in this paper. The arguments are extended for evaluating the Sγ values of several SPNDs for which Warren and Shah reported the measured values for a prompt fission gamma spectrum obtained in a swimming pool reactor. These results are also discussed.
Lara, A; Riquelme, M; Vöhringer-Martinez, E
2018-05-11
Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model
International Nuclear Information System (INIS)
Rodriguez, V.D.
2003-01-01
We present continuum distorted wave-eikonal initial state (CDW-EIS) theoretical calculations for the projectile deflection in single ionization of helium by heavy-ion impact as a function of ionized electron energies. These calculations account for the helium passive electron shielding in the internuclear interaction improving standard CDW-EIS theory. The results are compared with recent experimental results by impact of 100 MeV/amu C 6+ and 3.6 MeV/amu Au 53+ . For highly charged projectiles there is a poor quantitative agreement between theory and experiment. However, this refined calculation does share some qualitative features with the data. In particular the variation of the effective charge of the residual He + ion from Z eff =1 to Z eff =2 when going from small to large projectile scattering angles is able to represent a shoulder observed in the double differential cross sections. Important qualitative differences are observed at the level of triple differential cross sections
Noppel, M; Vehkamäki, H; Winkler, P M; Kulmala, M; Wagner, P E
2013-10-07
Based on the results of a previous paper [M. Noppel, H. Vehkamäki, P. M. Winkler, M. Kulmala, and P. E. Wagner, J. Chem. Phys. 139, 134107 (2013)], we derive a thermodynamically consistent expression for reversible or minimal work needed to form a dielectric liquid nucleus of a new phase on a charged insoluble conducting sphere within a uniform macroscopic one- or multicomponent mother phase. The currently available model for ion-induced nucleation assumes complete spherical symmetry of the system, implying that the seed ion is immediately surrounded by the condensing liquid from all sides. We take a step further and treat more realistic geometries, where a cap-shaped liquid cluster forms on the surface of the seed particle. We derive the equilibrium conditions for such a cluster. The equalities of chemical potentials of each species between the nucleus and the vapor represent the conditions of chemical equilibrium. The generalized Young equation that relates contact angle with surface tensions, surface excess polarizations, and line tension, also containing the electrical contribution from triple line excess polarization, expresses the condition of thermodynamic equilibrium at three-phase contact line. The generalized Laplace equation gives the condition of mechanical equilibrium at vapor-liquid dividing surface: it relates generalized pressures in neighboring bulk phases at an interface with surface tension, excess surface polarization, and dielectric displacements in neighboring phases with two principal radii of surface curvature and curvatures of equipotential surfaces in neighboring phases at that point. We also re-express the generalized Laplace equation as a partial differential equation, which, along with electrostatic Laplace equations for bulk phases, determines the shape of a nucleus. We derive expressions that are suitable for calculations of the size and composition of a critical nucleus (generalized version of the classical Kelvin-Thomson equation).
Standard hydrogen electrode and potential of zero charge in density functional calculations
DEFF Research Database (Denmark)
Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill
2011-01-01
standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually correct, this procedure introduces two sources of errors: (i) the experimental estimate of the ASHEP varies from 4.28 to 4.85 V and, as has been previously shown and is reconfirmed here, (ii...... possess in order for its computed ASHEP to closely match the experimental benchmark. We capture and quantify these three effects by calculating trends in the ASHEP and PZC on eight close-packed transition metals, considering the four most simple and representative water models. Finally, it is also...
International Nuclear Information System (INIS)
Castañeda-Priego, R; Lobaskin, V; Mixteco-Sánchez, J C; Rojas-Ochoa, L F; Linse, P
2012-01-01
The structure of charge-stabilized colloidal dispersions has been studied through a one-component model using a Yukawa potential with density-dependent parameters examined with integral equation theory and Monte Carlo simulations. Partial thermodynamic consistency was guaranteed by considering the osmotic pressure of the dispersion from the approximate mean-field renormalized jellium and Poisson-Boltzmann cell models. The colloidal structures could be accurately described by the Ornstein-Zernike equation with the Rogers-Young closure by using the osmotic pressure from the renormalized jellium model. Although we explicitly show that the correct effective pair-potential obtained from the inverse Monte Carlo method deviates from the Yukawa shape, the osmotic pressure constraint allows us to have a good description of the colloidal structure without losing information on the system thermodynamics. Our findings are corroborated by primitive model simulations of salt-free colloidal dispersions. (paper)
Ab initio Calculations of Charge Symmetry Breaking in the A=4 Hypernuclei
Czech Academy of Sciences Publication Activity Database
Gazda, Daniel; Gal, A.
2016-01-01
Roč. 116, č. 12 (2016), s. 122501 ISSN 0031-9007 R&D Projects: GA ČR(CZ) GA15-04301S Institutional support: RVO:61389005 Keywords : ab initio * shell model * four-body calculations Subject RIV: BE - Theoretical Physics Impact factor: 8.462, year: 2016
Czech Academy of Sciences Publication Activity Database
Zelinka, Jiří; Oral, Martin; Radlička, Tomáš
2015-01-01
Roč. 21, S4 (2015), s. 246-251 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015
Kuś, Tomasz; Krylov, Anna I
2011-08-28
The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. © 2011 American Institute of Physics
Calculation of charged fusion product distributions in space, energy, and time
International Nuclear Information System (INIS)
Schivell, J.; Monticello, D.A.; Zweben, S.J.
1992-02-01
The equation for the radial diffusion and slowing down of fast ions in a plasma is solved by a finite-difference technique. The terms included are ion source, radial diffusion, electron and ion drag. From the ion density at the radial boundary, the loss flux is calculated and used to model the signals in a lost-ion diagnostic. The code is also used to model the density of α-particles in future DT experiments. This information is used to predict the features to be seen by alpha diagnostics
Czech Academy of Sciences Publication Activity Database
Šebera, Jakub; Nešpůrek, Stanislav; Kratochvílová, Irena; Záliš, Stanislav; Chaidogiannos, G.; Glezos, N.
2009-01-01
Roč. 72, č. 3 (2009), s. 385-395 ISSN 1434-6028 R&D Projects: GA MŠk OC 139; GA MŠk OC 137; GA AV ČR KAN401770651; GA AV ČR KAN200100801; GA ČR GA203/08/1594; GA MŠk OC 138 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40500505; CEZ:AV0Z10100520 Keywords : Ni Phthalocyanines * chemical calculations * polymers Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.466, year: 2009
Energy Technology Data Exchange (ETDEWEB)
Schaeck, S.; Stoermer, A.O.; Hockgeiger, E. [BMW Group, Powertrain Development, Energy Storage, Hufelandstrasse 4, 80788 Muenchen (Germany)
2009-05-01
The BMW Group has launched two micro-hybrid functions in high volume models in order to contribute to reduction of fuel consumption in modern passenger cars. Both the brake energy regeneration (BER) and the auto-start-stop function (ASSF) are based on the conventional 14 V vehicle electrical system and current series components with only little modifications. An intelligent control algorithm of the alternator enables recuperative charging in braking and coasting phases, known as BER. By switching off the internal combustion engine at a vehicle standstill the idling fuel consumption is effectively reduced by ASSF. By reason of economy and package a lead-acid battery is used as electrochemical energy storage device. The BMW Group assembles valve-regulated lead-acid (VRLA) batteries in absorbent glass mat (AGM) technology in the micro-hybrid electrical power system since special challenges arise for the batteries. By field data analysis a lower average state-of-charge (SOC) due to partial state-of-charge (PSOC) operation and a higher cycling rate due to BER and ASSF are confirmed in this article. Similar to a design of experiment (DOE) like method we present a long-term lab investigation. Two types of 90 Ah VRLA AGM batteries are operated with a test bench profile that simulates the micro-hybrid vehicle electrical system under varying conditions. The main attention of this lab testing is focused on capacity loss and charge acceptance over cycle life. These effects are put into context with periodically refresh charging the batteries in order to prevent accelerated battery aging due to hard sulfation. We demonstrate the positive effect of refresh chargings concerning preservation of battery charge acceptance. Furthermore, we observe moderate capacity loss over 90 full cycles both at 25 C and at 3 C battery temperature. (author)
Schaeck, S.; Stoermer, A. O.; Hockgeiger, E.
The BMW Group has launched two micro-hybrid functions in high volume models in order to contribute to reduction of fuel consumption in modern passenger cars. Both the brake energy regeneration (BER) and the auto-start-stop function (ASSF) are based on the conventional 14 V vehicle electrical system and current series components with only little modifications. An intelligent control algorithm of the alternator enables recuperative charging in braking and coasting phases, known as BER. By switching off the internal combustion engine at a vehicle standstill the idling fuel consumption is effectively reduced by ASSF. By reason of economy and package a lead-acid battery is used as electrochemical energy storage device. The BMW Group assembles valve-regulated lead-acid (VRLA) batteries in absorbent glass mat (AGM) technology in the micro-hybrid electrical power system since special challenges arise for the batteries. By field data analysis a lower average state-of-charge (SOC) due to partial state-of-charge (PSOC) operation and a higher cycling rate due to BER and ASSF are confirmed in this article. Similar to a design of experiment (DOE) like method we present a long-term lab investigation. Two types of 90 Ah VRLA AGM batteries are operated with a test bench profile that simulates the micro-hybrid vehicle electrical system under varying conditions. The main attention of this lab testing is focused on capacity loss and charge acceptance over cycle life. These effects are put into context with periodically refresh charging the batteries in order to prevent accelerated battery aging due to hard sulfation. We demonstrate the positive effect of refresh chargings concerning preservation of battery charge acceptance. Furthermore, we observe moderate capacity loss over 90 full cycles both at 25 °C and at 3 °C battery temperature.
Peng, Bo; Yu, Yang-Xin
2009-10-07
The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.
Sanz-Gorrachategui, Iván; Bernal, Carlos; Oyarbide, Estanis; Garayalde, Erik; Aizpuru, Iosu; Canales, Jose María; Bono-Nuez, Antonio
2018-02-01
The optimization of the battery pack in an off-grid Photovoltaic application must consider the minimum sizing that assures the availability of the system under the worst environmental conditions. Thus, it is necessary to predict the evolution of the state of charge of the battery under incomplete daily charging and discharging processes and fluctuating temperatures over day-night cycles. Much of previous development work has been carried out in order to model the short term evolution of battery variables. Many works focus on the on-line parameter estimation of available charge, using standard or advanced estimators, but they are not focused on the development of a model with predictive capabilities. Moreover, normally stable environmental conditions and standard charge-discharge patterns are considered. As the actual cycle-patterns differ from the manufacturer's tests, batteries fail to perform as expected. This paper proposes a novel methodology to model these issues, with predictive capabilities to estimate the remaining charge in a battery after several solar cycles. A new non-linear state space model is proposed as a basis, and the methodology to feed and train the model is introduced. The new methodology is validated using experimental data, providing only 5% of error at higher temperatures than the nominal one.
Tovar, Glomen
2018-01-01
A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel…
Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V
2010-12-15
We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).
International Nuclear Information System (INIS)
Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V
2010-01-01
We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol -1 for a test set of 120 organic molecules). (fast track communication)
International Nuclear Information System (INIS)
Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.
2008-01-01
Inclusive neutrino-nucleus cross sections are calculated using a consistent relativistic mean-field theoretical framework. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described with the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited nuclear states are calculated in the relativistic quasiparticle random-phase approximation. Illustrative test calculations are performed for charged-current neutrino reactions on 12 C, 16 O, 56 Fe, and 208 Pb, and results compared with previous studies and available data. Through the use of the experimental neutrino fluxes, the averaged cross sections are evaluated for nuclei of interest for neutrino detectors. We analyze the total neutrino-nucleus cross sections and the evolution of the contribution of the different multipole excitations as a function of neutrino energy. The cross sections for reactions of supernova neutrinos on 16 O and 208 Pb target nuclei are analyzed as functions of the temperature and chemical potential
Winkler, Robert
2010-02-01
Electrospray ionization (ESI) ion trap mass spectrometers with relatively low resolution are frequently used for the analysis of natural products and peptides. Although ESI spectra of multiply charged protein molecules also can be measured on this type of devices, only average spectra are produced for the majority of naturally occurring proteins. Evaluating such ESI protein spectra would provide valuable information about the native state of investigated proteins. However, no suitable and freely available software could be found which allows the charge state determination and molecular weight calculation of single proteins from average ESI-MS data. Therefore, an algorithm based on standard deviation optimization (scatter minimization) was implemented for the analysis of protein ESI-MS data. The resulting software ESIprot was tested with ESI-MS data of six intact reference proteins between 12.4 and 66.7 kDa. In all cases, the correct charge states could be determined. The obtained absolute mass errors were in a range between -0.2 and 1.2 Da, the relative errors below 30 ppm. The possible mass accuracy allows for valid conclusions about the actual condition of proteins. Moreover, the ESIprot algorithm demonstrates an extraordinary robustness and allows spectral interpretation from as little as two peaks, given sufficient quality of the provided m/z data, without the necessity for peak intensity data. ESIprot is independent from the raw data format and the computer platform, making it a versatile tool for mass spectrometrists. The program code was released under the open-source GPLv3 license to support future developments of mass spectrometry software. Copyright 2010 John Wiley & Sons, Ltd.
International Nuclear Information System (INIS)
Kaneko, T.; Nishikori, M.; Yamato, N.
1991-08-01
Partial and total electronic stopping cross sections of atoms with Z (55 ≤ Z ≤ 92) for a He + ion are tabulated as the second part of NIFS-DATA-11 (1991) on the basis of the wave-packet theory. (author)
Graziano, Giuseppe
2006-04-07
The partial molar volume of n-alcohols at infinite dilution in water is smaller than the molar volume in the neat liquid phase. It is shown that the formula for the partial molar volume at infinite dilution obtained from the scaled particle theory equation of state for binary hard sphere mixtures is able to reproduce in a satisfactory manner the experimental data over a large temperature range. This finding implies that the packing effects play the fundamental role in determining the partial molar volume at infinite dilution in water also for solutes, such as n-alcohols, forming H bonds with water molecules. Since the packing effects in water are largely related to the small size of its molecules, the latter feature is the ultimate cause of the decrease in partial molar volume associated with the hydrophobic effect.
Jentschura, Ulrich D.; Nándori, István; Ehrlich, Robert
2017-10-01
We consider in detail the calculation of the decay rate of high-energy superluminal neutrinos against (charged) lepton pair Cerenkov radiation, and neutrino pair Cerenkov radiation, i.e., against the decay channels ν \\to ν {e}+ {e}- and ν \\to ν \\overline{ν } ν . Under the hypothesis of a tachyonic nature of neutrinos, these decay channels put constraints on the lifetime of high-energy neutrinos for terrestrial experiments as well as on cosmic scales. For the oncoming neutrino, we use the Lorentz-covariant tachyonic relation {E}ν =\\sqrt{{p}2-{m}ν 2}, where m ν is the tachyonic mass parameter. We derive both threshold conditions as well as on decay and energy loss rates, using the plane-wave fundamental bispinor solutions of the tachyonic Dirac equation. Various intricacies of rest frame versus lab frame calculations are highlighted. The results are compared to the observations of high-energy IceCube neutrinos of cosmological origin.
International Nuclear Information System (INIS)
Macias, A.; Riera, A.; Yanez, M.
1983-01-01
A treatment of the He + -H collision is presented in an impact-parameter formalism for collision energies 0.5--30 keV. The origin dependence of the calculated total cross sections is studied in detail. It is shown that the branching ratio between reactions He + (1s)+H(1s)→He + (1s)+H(2n) and He + (1s)+H(1s)→He(1s2p)+H + oscillates as a function of the origin of electronic coordinates chosen in the calculation. This oscillation is strong enough so that at nuclear velocity 0.5 a.u., either both reactions are competitive or one of them can have a cross section for the reaction He(1s 2 )+H + →He + (1s)+H(1s) can either be negligble or comparable to those of the other reactions. We study the oscillatory behavior of the charge-exchange-transition probability as a function of 1/v. We show the similarity, for high velocity, between nonresonant and resonant change-exhange processes, the origin of the damping factor, and the influence of the rotatioal coupling on the transition probabilities as functions of 1/v. A connection between Lichten's and Denkov's models is established
Energy Technology Data Exchange (ETDEWEB)
Macias, A.; Riera, A.; Yanez, M.
1983-01-01
A treatment of the He/sup +/-H collision is presented in an impact-parameter formalism for collision energies 0.5--30 keV. The origin dependence of the calculated total cross sections is studied in detail. It is shown that the branching ratio between reactions He/sup +/(1s)+H(1s)..-->..He/sup +/(1s)+H(2n) and He/sup +/(1s)+H(1s)..-->..He(1s2p)+H/sup +/ oscillates as a function of the origin of electronic coordinates chosen in the calculation. This oscillation is strong enough so that at nuclear velocity 0.5 a.u., either both reactions are competitive or one of them can have a cross section for the reaction He(1s/sup 2/)+H/sup +/..-->..He/sup +/(1s)+H(1s) can either be negligble or comparable to those of the other reactions. We study the oscillatory behavior of the charge-exchange-transition probability as a function of 1/v. We show the similarity, for high velocity, between nonresonant and resonant change-exhange processes, the origin of the damping factor, and the influence of the rotatioal coupling on the transition probabilities as functions of 1/v. A connection between Lichten's and Denkov's models is established.
Energy Technology Data Exchange (ETDEWEB)
Kubas, Adam; Blumberger, Jochen, E-mail: j.blumberger@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Hoffmann, Felix [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstr. 150, 44801 Bochum (Germany); Heck, Alexander; Elstner, Marcus [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Oberhofer, Harald [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)
2014-03-14
We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.
Energy Technology Data Exchange (ETDEWEB)
Belomyttsev, S. Ya.; Rostov, V. V.; Romanchenko, I. V. [Institute of High Current Electronics SB RAS, 2/3 Akademichesky Avenue, 634055 Tomsk (Russian Federation); Shunailov, S. A.; Sharypov, K. A.; Shpak, V. G.; Ulmaskulov, M. R. [Institute of Electrophysics UB RAS, 106 Amundsen Str., 620016 Ekaterinburg (Russian Federation); Kolomiets, M. D. [Ural Federal University, 19 Mira Str., 620002 Ekaterinburg (Russian Federation); Mesyats, G. A. [P. N. Lebedev Physical Institute, RAS, 53 Lenin Avenue, 119991 Moscow (Russian Federation); Yalandin, M. I. [Institute of Electrophysics UB RAS, 106 Amundsen Str., 620016 Ekaterinburg (Russian Federation); P. N. Lebedev Physical Institute, RAS, 53 Lenin Avenue, 119991 Moscow (Russian Federation)
2016-01-14
The vacuum current associated with any type of electron emission for arbitrary configuration of the diode depends on the combination of the applied electric field and vacuum space charge (VSC) field created by the current. Such fundamental statement should give very close links between the diode current and the normalized cathode field θ which has been introduced by Forbes in 2008 for planar diodes as a reduction in the cathode surface field: θ = field-with/field-without VSC. This article reports the universal approximation of the type of cos(πθ/2) that is the ratio of the actual current and the fully space-charge-limited current. Also, the theoretical treatment and the experimental method of determination of the dynamic emissive characteristics of the macroscopic explosive emission from edge-type cathodes in the coaxial diode are developed. The experimental results obtained with a picosecond time reference between the cathode voltage and the onset of the high-current electron beam exhibit a good coincidence with the theoretical predictions. The presented methods enable the analysis of a real-time-resolved dynamics associated with the dense, magnetized electron beam formation, acceleration and drift motion, including kinematic effects and the phase-stable excitation of high-power microwave oscillators.
International Nuclear Information System (INIS)
Borak, T.B.; Stinchcomb, T.G.
1979-01-01
A rapid system has been developed for computing charged-particle distributions generated in tissue by any neutron spectra less than 4 MeV. Oxygen and carbon recoils were derived from R-matrix theory, and hydrogen recoils were obtained from cross-section evaluation. Application to two quite different fission-neutron spectra demonstrates the flexibility of this method for providing spectral details of the different types of charged-particle recoils. Comparisons have been made between calculations and measurements of event-size distributions for a sphere of tissue 1 μm in diameter irradiated by these two neutron spectra. LET distributions have been calculated from computed charged-particle recoils and also derived from measurements using the conventional approximation that all charged particles traverse the chamber. The limitations of the approximation for these neutron spectra are discussed. (author)
Porn, U; Rossmüller, B; Alalp, S; Fischer, S; Dresel, S; Hahn, K
2001-08-01
For assessment of differential renal function (PF) by means of static renal scintigraphy with Tc-99m-dimercaptosuccinic acid (DMSA) the calculation of the geometric mean of counts from the anterior and posterior view is recommended. Of this retrospective study was to find out, if the anterior view is necessary to receive an accurate differential renal function by calculating the geometric mean compared to calculating PF using the counts of the posterior view only. 164 DMSA-scans of 151 children (86 f, 65 m) aged 16 d to 16 a (4.7 +/- 3.9 a) were reviewed. The scans were performed using a dual head gamma camera (Picker Prism 2000 XP, low energy ultra high resolution collimator, matrix 256 x 256, 300 kcts/view, Zoom: 1.6-2.0). Background corrected values from both kidneys anterior and posterior were obtained. Using region of interest technique PF was calculated using the counts of the dorsal view and compared with the calculated geometric mean [SQR(Ctsdors x Ctsventr)]. The differential function of the right kidney was significantly less when compared to the calculation of the geometric mean (p or = 5% (5.0-9.5%) was obtained in only 6/164 scans (3.7%). Three of 6 patients presented with an underestimated PFdors due to dystopic kidneys on the left side in 2 patients and on the right side in one patient. The other 3 patients with a difference > 5% did not show any renal abnormality. The calculation of the PF from the posterior view only will give an underestimated value of the right kidney compared to the calculation of the geometric mean. This effect is not relevant for the calculation of the differential renal function in orthotopic kidneys, so that in these cases the anterior view is not necessary. However, geometric mean calculation to obtain reliable values for differential renal function should be applied in cases with an obvious anatomical abnormality.
International Nuclear Information System (INIS)
Jain, Ayush; Singh, Akhilendra Pratap; Agarwal, Avinash Kumar
2017-01-01
Highlights: • NOx and PM emissions were lowest at 700 bar fuel injection pressure (FIP). • PCCI showed lower knocking than compression ignition combustion mode. • Increasing FIP reduced emissions of nitrogen oxides and smoke opacity in PCCI mode. • Increasing FIP reduced nucleation mode particle concentration. • Increasing FIP with advanced main injection timings improved PCCI combustion. - Abstract: This experimental study focuses on developing new combustion concept for compression ignition (CI) engines by achieving partially homogeneous charge, leading to low temperature combustion (LTC). Partially premixed charge compression ignition (PCCI) combustion is a single-stage phenomenon, with combustion shifting towards increasingly premixed combustion phase, resulting in lower in-cylinder temperatures. PCCI leads to relatively lower emissions of oxides of nitrogen (NOx) and particulate matter (PM) simultaneously. To investigate combustion, performance and emission characteristics of the PCCI engine, experiments were performed in a mineral diesel fueled single cylinder research engine, which was equipped with flexible fuel injection equipment (FIE). Effects of fuel injection pressure (FIP) were investigated by changing the FIP from 400 bar to 1000 bar. Experiments were carried out by varying start of main injection (SoMI) timings (from 12° to 24° before top dead center (bTDC)), when using single pilot injection. This experimental study included detailed investigations of particulate characteristics such as particulate number-size distribution using engine exhaust particle sizer (EEPS), particulate bound trace metal analysis using inductively coupled plasma-optical emission spectrometer (ICP-OES), and soot morphology using transmission electron microscopy (TEM). PCCI combustion improved with increasing FIP (up to 700 bar) due to superior fuel atomization however further increasing FIP deteriorated PCCI combustion and engine performance due to intense
Wolters, H.J.; Bakker, K.J.; De Gijt, J.G.
2013-01-01
During the last two years, CUR committee 183 has worked on the upgrade of the Dutch Quay Walls handbook (CUR 211), which is to be published in 2013. Two of the main elements that are considered in this new edition are the addition of Finite Element analysis (FEM) as a method for design, comparable to the description in the Handbook Sheet-Pile Structures (CUR 166), and the calibration of partial safety factors design with FEM.With respect to the actuality of this update it must be remembered t...
Energy Technology Data Exchange (ETDEWEB)
Simcic, J. [Jet Propulsion Laboratory/Caltech; Schultz, David Robert [ORNL; Mawhorter, R. J. [Pomona College; Cadez, I. [Jozef Stefan Institute, Slovenia; Greenwood, J. B. [Queen' s University, Belfast; Chutjian, A. [Jet Propulsion Laboratory/Caltech; Lisse, Carey M. [Johns Hopkins University; Smith, S. J. [Indiana Wesleyan University, Marion
2010-01-01
Absolute cross sections are reported for single, double, and triple charge exchange of Feq+ (q=5- 13) ions with CO and CO2. The highly-charged Fe ions are generated in an electron cyclotron resonance ion source. Absolute data are derived from knowledge of the target gas pressure, target path length, and incident and charge-exchanged ion currents. Experimental results are compared with new calculations of these cross sections in the n-electron classical trajectory Monte-Carlo approximation, in which the ensuing radiative and non-radiative cascades are approximated with scaled hydrogenic transition probabilities and scaled Auger rates. The present data are needed in astrophysical applications of solar- and stellar-wind charge-exchange with comets, planetary atmospheres, and circumstellar clouds.
Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy
2016-11-01
Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.
Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy
2016-11-01
Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.
Energy Technology Data Exchange (ETDEWEB)
Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)
2014-09-15
In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.
Directory of Open Access Journals (Sweden)
Niancheng Zhou
2014-08-01
Full Text Available The influence of electric vehicle charging stations on power grid harmonics is becoming increasingly significant as their presence continues to grow. This paper studies the operational principles of the charging current in the continuous and discontinuous modes for a three-phase uncontrolled rectification charger with a passive power factor correction link, which is affected by the charging power. A parameter estimation method is proposed for the equivalent circuit of the charger by using the measured characteristic AC (Alternating Current voltage and current data combined with the charging circuit constraints in the conduction process, and this method is verified using an experimental platform. The sensitivity of the current harmonics to the changes in the parameters is analyzed. An analytical harmonic model of the charging station is created by separating the chargers into groups by type. Then, the harmonic current amplification caused by the shunt active power filter is researched, and the analytical formula for the overload factor is derived to further correct the capacity of the shunt active power filter. Finally, this method is validated through a field test of a charging station.
International Nuclear Information System (INIS)
Ott, O.J.; Lotter, M.; Sauer, R.; Strnad, V.
2007-01-01
Purpose: To describe relative skin dose estimations and their impact on cosmetic outcome in interstitial multicatheter accelerated partial-breast irradiation (APBI). Patients and Methods: Between April 2001 and January 2005, 105 consecutive patients with early breast cancer were recruited in Erlangen, Germany, for this substudy of the German-Austrian APBI phase II trial. 51% (54/105) received pulsed-dose-rate (PDR), and 49% (51/105) high-dose-rate (HDR) brachytherapy. Prescribed reference dose for HDR brachytherapy was 32 Gy in eight fractions of 4 Gy, twice daily. Prescribed reference dose in PDR brachytherapy was 49.8 Gy in 83 consecutive fractions of 0.6 Gy every hour. Total treatment time was 3-4 days. With a wire cross on the skin surface during the brachytherapy-planning procedure the minimal, mean and maximal relative skin doses (SD min% , SD max% , SD mean% ) were recorded. Endpoint of this evaluation was the cosmetic outcome in relation to the relative skin doses. Results: Median follow-up time was 38 months (range, 19-65 months). Cosmetic results for all patients were excellent in 57% (60/105), good in 36% (38/105), and fair in 7% (7/105). The SD min% (27.0% vs. 31.7%; p = 0.032), SD mean% (34.2% vs. 38.1%; p 0.008), and SD max% (38.2% vs. 46.4%; p 0.003) were significantly lower for patients with excellent cosmetic outcome compared to patients with a suboptimal outcome. SD mean% (37.6% vs. 34.2%; p = 0.026) and SD max% (45.4% vs. 38.2%; p = 0.008) were significantly higher for patients with good cosmetic outcome compared with the patients with excellent results. Conclusion: The appraisal of skin doses has been shown to be relevant to the achievement of excellent cosmetic outcome. Further investigations are necessary, especially on the basis of CT-based brachytherapy planning, to further improve the treatment results of multicatheter APBI. (orig.)
Lee, Chan Ho; Park, Young Joo; Ku, Ja Yoon; Ha, Hong Koo
2017-06-01
To evaluate the clinical application of computed tomography-based measurement of renal cortical volume and split renal volume as a single tool to assess the anatomy and renal function in patients with renal tumors before and after partial nephrectomy, and to compare the findings with technetium-99m dimercaptosuccinic acid renal scan. The data of 51 patients with a unilateral renal tumor managed by partial nephrectomy were retrospectively analyzed. The renal cortical volume of tumor-bearing and contralateral kidneys was measured using ImageJ software. Split estimated glomerular filtration rate and split renal volume calculated using this renal cortical volume were compared with the split renal function measured with technetium-99m dimercaptosuccinic acid renal scan. A strong correlation between split renal function and split renal volume of the tumor-bearing kidney was observed before and after surgery (r = 0.89, P volumetry had a strong correlation with the split renal function measured using technetium-99m dimercaptosuccinic acid renal scan. Computed tomography-based split renal volume measurement before and after partial nephrectomy can be used as a single modality for anatomical and functional assessment of the tumor-bearing kidney. © 2017 The Japanese Urological Association.
International Nuclear Information System (INIS)
Tauth, T.
1990-01-01
This paper deals with the space charge effects suffered by an ionic beam of homogeneous density, composed with ions of various charges and submitted to crossed electric and magnetic fields. We consider the physical and geometric conditions in the region between an ion source and the extraction electrode. We propose two different methods that allow to reach a numerical solution of the problem. The first one is founded on the idea that the large number of particles of the beam can be replaced in the calculations by a reduced number of highly charged particles. The second one consists in considering the widening of the beam through the evolution of the beam envelope. We apply these two methods to physical situations found in published experimental data. (Author)
Directory of Open Access Journals (Sweden)
Nirwan Syarif
2016-11-01
Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.
Valbuena, M. A.; Avila, J.; Pantin, V.; Drouard, S.; Guyot, H.; Asensio, M. C.
2006-05-01
Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo 6O 17 purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ˜40 K well below the Peierls transition temperature for this material, with CDW transition temperature TCDW ˜120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative kF point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, EF, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K 0.3MoO 3 blue bronze.
International Nuclear Information System (INIS)
Valbuena, M.A.; Avila, J.; Pantin, V.; Drouard, S.; Guyot, H.; Asensio, M.C.
2006-01-01
Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo 6 O 17 purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ∼40 K well below the Peierls transition temperature for this material, with CDW transition temperature T CDW ∼120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative k F point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, E F , consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K 0.3 MoO 3 blue bronze
Energy Technology Data Exchange (ETDEWEB)
Valbuena, M.A. [LURE, Centre Universitaire Paris-Sud, Bat. 209D, B.P. 34, 91898 Orsay Cedex (France); Avila, J. [Instituto de Ciencia de Materiales de Madrid, ICMM - CSIC, 28049 Madrid (Spain); Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin - B.P. 48, 91192 GIF-SUR-YVETTE Cedex (France); Pantin, V. [LURE, Centre Universitaire Paris-Sud, Bat. 209D, B.P. 34, 91898 Orsay Cedex (France); Drouard, S. [LEPES-CENES, B.P. 166x, 38042 Grenoble, Cedex 9 (France); Guyot, H. [LEPES-CENES, B.P. 166x, 38042 Grenoble, Cedex 9 (France); Asensio, M.C. [Instituto de Ciencia de Materiales de Madrid, ICMM - CSIC, 28049 Madrid (Spain) and Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin - B.P. 48, 91192 GIF-SUR-YVETTE Cedex (France)]. E-mail: asensio@synchrotron-soleil.fr
2006-05-30
Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo{sub 6}O{sub 17} purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T {approx}40 K well below the Peierls transition temperature for this material, with CDW transition temperature T {sub CDW} {approx}120 K. We have focused on photoemission spectra along {gamma}M high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative k {sub F} point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, E {sub F}, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K{sub 0.3}MoO{sub 3} blue bronze.
Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil
2011-07-01
The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.
Energy Technology Data Exchange (ETDEWEB)
Kittimanapun, K., E-mail: kritsadak@slri.or.th [National Superconducting Cyclotron Laboratory (NSCL), Michigan State University (MSU), 640 S. Shaw Lane, East Lansing, Michigan 48824 (United States); Synchrotron Light Research Institute (SLRI), 111 University Avenue, Muang District, Nakhon Ratchasima, 30000 (Thailand); Baumann, T.M.; Lapierre, A.; Schwarz, S. [National Superconducting Cyclotron Laboratory (NSCL), Michigan State University (MSU), 640 S. Shaw Lane, East Lansing, Michigan 48824 (United States); Bollen, G. [National Superconducting Cyclotron Laboratory (NSCL), Michigan State University (MSU), 640 S. Shaw Lane, East Lansing, Michigan 48824 (United States); Facility for Rare Isotope Beams (FRIB), Michigan State University, 640 S. Shaw Lane, East Lansing, Michigan 48824 (United States)
2015-11-11
The ReA post-accelerator at the National Superconducting Cyclotron Laboratory (NSCL) employs an electron beam ion trap (EBIT) as a charge breeder. A Monte-Carlo simulation code was developed to calculate the transverse acceptance phase space of the EBIT for continuously injected ion beams and to determine the capture efficiency in dependence of the transverse beam emittance. For this purpose, the code records the position and time of changes in charge state of injected ions, leading either to capture or loss of ions. To benchmark and validate the code, calculated capture efficiencies were compared with results from a geometrical model and measurements. The results of the code agree with the experimental findings within a few 10%. The code predicts a maximum total capture efficiency of 50% for EBIT parameters readily achievable and an efficiency of up to 80% for an electron beam current density of 1900 A/cm{sup 2}.
Energy Technology Data Exchange (ETDEWEB)
Gaussens, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1963-07-01
All the processes undergone by the nuclear material, including the various steps of fuel element manufacturing and of irradiated fuel reprocessing lead to working capital investments varying with the type of reactor, that must be taken into account in the kWh cost calculation. The author deals with a calculation method called: 'present worth method' and gives some examples concerning reactors the main fuel of which being either natural uranium or enriched uranium or plutonium. He especially points out the importance these investments may take in the case of fast breeder reactors. (author) [French] L'ensemble des etapes parcourues par la matiere fissile comprenant les divers stades d'elaboration des elements combustibles et de leur traitement apres irradiation, implique des immobilisations financieres tres differentes d'un type de reacteur a l'autre, dont il convient de tenir compte dans le calcul du cout du kWh. L'auteur expose une methode de calcul dite 'd'actualisation des couts' et donne quelques exemples relatifs aux reacteurs utilisant l'uranium naturel, l'uranium enrichi et le plutonium comme combustible principal. Il montre en particulier l'importance que peuvent avoir ces immobilisations dans le cas des reacteurs surregenerateurs. (auteur)
Zbiri, M.; Johnson, M.R.; Kearley, G.J.; Mulder, F.M.
2009-01-01
We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density
Gololobova, E. G.; Gorichev, I. G.; Lainer, Yu. A.; Skvortsova, I. V.
2011-05-01
A procedure was proposed for the calculation of the acid-base equilibrium constants at an alumina/electrolyte interface from experimental data on the adsorption of singly charged ions (Na+, Cl-) at various pH values. The calculated constants (p K {1/0}= 4.1, p K {2/0}= 11.9, p K {3/0}= 8.3, and p K {4/0}= 7.7) are shown to agree with the values obtained from an experimental pH dependence of the electrokinetic potential and the results of potentiometric titration of Al2O3 suspensions.
Calculation of the cross section of the H2+(D2+)+Li→Li++2H(2D) charge-exchange reaction
International Nuclear Information System (INIS)
Voronin, A.I.; Osherov, V.I.; Poluyanov, L.V.; Ushakov, V.G.
1983-01-01
The method of classic trajectories with account for non-adiabatic transitions has been used to calculate Li atoms charge-exchange cross sections on H 2 + and D 2 + ions depending on collision energy and oscillatory excitation of molecular ion. Surfaces of potentil energy of nuclei interaction corresponding to essential for the chargeexchange process electron states are plotted by the diatomics-in-molecules (DIM) method. Qualitative characteristics of calculated cross sections (dependence on collision energy, oscillatory number, deuteration effect) coincide well with those obtained during the experiment. However the experimental cross section value approximately two times surpasses the theoretical one. This is connected with insufficient accuracy of the DIM method
Beam-envelope calculations of space-charge loaded beams in MeV dc ion-implantation facilities
International Nuclear Information System (INIS)
Urbanus, W.H.; Bannenberg, J.G.; Doorn, S.; Saris, F.W.; Koudijs, R.; Dubbelman, P.; Koelewijn, W.
1989-01-01
MeV dc ion accelerators are being developed that can deliver a beam current up to several hundred micro-amperes. At the low-energy part of the accelerator, the beam transport is space-charge dominated rather than emittance dominated. A system of differential equations has been derived, based on the Kapchinski-Vladimirski equations, which describe the envelope of a space-charge loaded ion beam, taking a longitudinal electrical field in an accelerating tube into account. The equations have been used to design the accelerator of a high-current 1 MV heavy-ion implantation facility. Furthermore, the design of a 2 MV accelerator is presented, which is used for analyzing techniques such as RBS and PIXE. Both facilities are based on single-ended Van de Graaff accelerators. (orig.)
Directory of Open Access Journals (Sweden)
LIANG Fasheng
2016-10-01
Full Text Available Objective To investigate the value of laparoscopic gallbladder-preserving partial cholecystectomy in the treatment of abnormal gallbladder morphology complicated by sand-like calculous cholecystitis. Methods A total of 18 patients with abnormal gallbladder morphology complicated by sand-like calculous cholecystitis who underwent laparoscopic and choledochoscopic partial cholecystectomy in Dalian Friendship Hospital from July 2010 to January 2014 were enrolled. All the patients had abnormal gallbladder morphology manifested as folded gallbladder or adenomyosis, and the lesions were located in the distal end of the gallbladder. Before the surgery, gallbladder contraction test was performed for the diseased part and the normal part of the gallbladder to be preserved. During the surgery, choledochoscopy showed an unobstructed cystic duct and good elasticity in the gallbladder wall, and there was no marked chronic inflammation. After the diseased part of the gallbladder was removed, 4-0 absorbable suture was used for two-layer consecutive suture of the gallbladder. The t-test was used for comparison of continuous data between groups. Results All the patients underwent the surgery successfully. The mean time of operation was 98.0±9.0 minutes, and the mean time to first flatus was 22.8±2.5 hours. The patients were able to get out of the bed and drink water at 6 hours after surgery and to have meals at 24 hours after surgery. They fully recovered and were discharged at 5-7 days after surgery, and no patient experienced the complications such as bile leakage. The patients were followed up for 6-80 months; the patients′ preoperative clinical symptoms disappeared, and there was no recurrence of calculi. At 6-12 months after surgery, the patients experienced compensated cholecystectasis, and there was a significant increase in the mean volume of the gallbladder after surgery (30.29±4.23 cm3 vs 21.72±4.34 cm3, t=-13.00, P＜0.001. There was a
Czech Academy of Sciences Publication Activity Database
Mikolajczyk, M. M.; Zalesny, R.; Czyznikowska, Z.; Toman, Petr; Leszczynski, J.; Bartkowiak, W.
2011-01-01
Roč. 17, č. 9 (2011), s. 2143-2149 ISSN 1610-2940 R&D Projects: GA ČR(CZ) GAP205/10/2280; GA MŠk MEB051010 Institutional research plan: CEZ:AV0Z40500505 Keywords : charge-transfer integral * density functional theory * long-range corrected functionals Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.797, year: 2011
International Nuclear Information System (INIS)
Sun Jizhong; Stirner, Thomas
2009-01-01
Ab initio supercell calculations employing the periodic Hartree-Fock formalism are presented of the (0001) α-Cr 2 O 3 surface with a partially or totally Al-substituted external layer. In the simulations a fraction of the Cr atoms at the surface of the chromia slab are replaced by Al atoms, and the Al surface coverage is varied between zero (pure chromia) and 100% (Al-terminated chromia). The surface Al atoms are found to relax inwards considerably, with the magnitude of the relaxation decreasing with increasing Al surface coverage. The calculations also reveal that the surface energy of the slab decreases with increasing Al coverage. Finally, the electronic properties at the surface of the Al-substituted (0001) α-Cr 2 O 3 slabs are investigated. Here the calculations show that the substitution of Cr by Al gives rise to an increase in the covalency of the Al-O bonds compared to slabs of pure alumina. In contrast, the influence of the surface Al atoms on the electrostatic potential in the (0001) plane of metal ions is relatively small. These findings support the utilisation of α-chromia substrates for the templated growth of α-alumina, which is consistent with recent experiments.
Di Pasquale, Nicodemo; Davie, Stuart J.; Popelier, Paul L. A.
2018-06-01
Using the machine learning method kriging, we predict the energies of atoms in ion-water clusters, consisting of either Cl- or Na+ surrounded by a number of water molecules (i.e., without Na+Cl- interaction). These atomic energies are calculated following the topological energy partitioning method called Interacting Quantum Atoms (IQAs). Kriging predicts atomic properties (in this case IQA energies) by a model that has been trained over a small set of geometries with known property values. The results presented here are part of the development of an advanced type of force field, called FFLUX, which offers quantum mechanical information to molecular dynamics simulations without the limiting computational cost of ab initio calculations. The results reported for the prediction of the IQA components of the energy in the test set exhibit an accuracy of a few kJ/mol, corresponding to an average error of less than 5%, even when a large cluster of water molecules surrounding an ion is considered. Ions represent an important chemical system and this work shows that they can be correctly taken into account in the framework of the FFLUX force field.
Tovar, Glomen
2018-01-01
A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the polypeptide chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel (-xls) type file is generated. In this work, the experimental values of the pIs (pI) of different proteins are compared with the values of the pIs (pI) calculated graphically, achieving a correlation coefficient (R) of 0.934746 which represents a good reliability for a p program can constitute an instrument applicable in the laboratory, facilitating the calculation to graduate students and junior researchers. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):39-46, 2018. © 2017 The International Union of Biochemistry and Molecular Biology.
International Nuclear Information System (INIS)
Dulieu, P.
1967-11-01
There are no complete theory nor experimental data sufficient to predict exactly, in a systemic way, the slowing down power of any medium for any ion with any energy. However, in each case, the energy range can be divided in three areas, the low energiy range where the de/dx is an ascending energy function, the intermediate energy region where de/dx has a maximum, the high energy region where de/dx is a descending energy function. In practice, the code Irma 3 allows to obtain with a good precision de/dx for the protons, neutrons, tritons, alphas in any medium. For particles heavier than alpha it is better to use specific methods. In the case of calculating the yield of the (alpha, neutron) reaction in a UO 2 -PuO 2 fuel cell, the divergences of experimental origin, between the existing data lead to adopt a range a factor 1.7 on the yields [fr
Energy Technology Data Exchange (ETDEWEB)
Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo; Itoh, Satoshi
1984-10-01
The energy spectra of charge-exchanged neutrals are observed in the TRIAM-1 tokamak by vertical scanning of the neutral energy analyzer. The ''apparent'' ion temperature obtained directly from the energy spectrum observed in the peripheral region is much higher than that predicted by neoclassical transport theory. The ''actual'' ion temperature profile is derived numerically from the energy spectra observed at various positions taking into account the wall-reflection effect of neutrals and the impermeability of the plasma. As a result, the ''actual'' ion temperature profile is found to agree well with that predicted by neoclassical transport theory.
International Nuclear Information System (INIS)
Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo; Itoh, Satoshi
1984-01-01
The energy spectra of charge-exchanged neutrals are observed in the TRIAM-1 tokamak by vertical scanning of the neutral energy analyzer. The ''apparent'' ion temperature obtained directly from the energy spectrum observed in the peripheral region is much higher than that predicted by neoclassical transport theory. The ''actual'' ion temperature profile is derived numerically from the energy spectra observed at various positions taking into account the wall-reflection effect of neutrals and the impermeability of the plasma. As a result, the ''actual'' ion temperature profile is found to agree well with that predicted by neoclassical transport theory. (author)
International Nuclear Information System (INIS)
Choi, B.
1975-01-01
The cross sections for L-shell and subshell ionization by direct Coulomb excitation of argon by incident heavy charged particles are evaluated. Incident particles are described in the plane-wave Born approximation, and nonrelativistic Hartree-Slater (HS) wave functions are used for the atomic electrons. Form factors, energy distributions, and ionization cross sections are compared with those obtained from screened hydrogenic wave functions. At most incident energies, the HS results for the total ionization cross section are only slightly smaller than those obtained with screened hydrogenic wave functions, but considerable discrepancies are found for form factors and energy distributions near the ionization threshold
International Nuclear Information System (INIS)
Kubota, Tomohiro; Samukawa, Seiji; Watanabe, Naoki; Ohtsuka, Shingo; Iwasaki, Takuya; Ono, Kohei; Iriye, Yasuroh
2014-01-01
The charge transfer process between chlorine particles (ions or neutrals) and a graphite surface on collision was investigated by using a highly stable numerical simulator based on time-dependent density functional theory to understand the generation mechanism of a high-efficiency neutral beam developed by Samukawa et al (2001 Japan. J. Appl. Phys. 40 L779). A straightforward calculation was achieved by adopting a large enough unit cell. The dependence of the neutralization efficiency on the incident energy of the particle was investigated, and the trend of the experimental result was reproduced. It was also found that doping the electrons and holes into graphite could change the charge transfer process and neutralization probability. This result suggests that it is possible to develop a neutral beam source that has high neutralization efficiency for both positive and negative ions. (paper)
International Nuclear Information System (INIS)
Tsirelson, V.G.; Korolkova, O.V.; Rez, I.S.; Ozerov, R.P.
1984-01-01
A method for calculating the optical characteristics of crystals with different types of chemical bonds within the framework of the dielectric theory of chemical bond put forward by Philips and Van Vechten is suggested. The calculating scheme which does not contain adjustable parameters is based on the bond charge model designed by Levine, which is generalized for the case of multiple bonds and modified involving the density functional method data on the spatial distribution of electrons in atoms. The structural elements of the method are: the screened Coulomb potentials and radii of the atomic core, bond lengths and charges, and the distances from the nuclei to the centers of gravity of the latter. The calculated characteristics of the crystals (dielectric permittivity, quadratic and cubic non-linear susceptibilities, electrooptical constants) are in good accordance with experimental findings. An attempt is made to predict the non-linear optical characteristics according to precision X-ray diffraction data on the electron structure of its only representative, lithium formate deuterate LiHCO 2 xD 2 O, whereby a fairly good fit with the experimental data is achieved. (author)
International Nuclear Information System (INIS)
Yamauchi, Michinori; Sato, Satoshi; Nishitani, Takeo; Konno, Chikara; Hori, Jun-ichi; Kawasaki, Hiromitsu
2007-09-01
The ACT-XN is a revised version of the ACT4 code, which was developed in the Japan Atomic Energy Research Institute (JAERI) to calculate the transmutation, induced activity, decay heat, delayed gamma-ray source etc. for fusion devices. The ACT4 code cannot deal with the sequential reactions of charged particles generated by primary neutron reactions. In the design of present experimental reactors, the activation due to sequential reactions may not be of great concern as it is usually buried under the activity by primary neutron reactions. However, low activation material is one of the important factors for constructing high power fusion reactors in future, and unexpected activation may be produced through sequential reactions. Therefore, in the present work, the ACT4 code was newly supplemented with the calculation functions for the sequential reactions and renamed the ACT-XN. The ACT-XN code is equipped with functions to calculate effective cross sections for sequential reactions and input them in transmutation matrix. The FISPACT data were adopted for (x,n) reaction cross sections, charged particles emission spectra and stopping powers. The nuclear reaction chain data library were revised to cope with the (x,n) reactions. The charged particles are specified as p, d, t, 3 He(h) and α. The code was applied to the analysis of FNS experiment for LiF and Demo-reactor design with FLiBe, and confirmed that it reproduce the experimental values within 15-30% discrepancies. In addition, a notice was presented that the dose rate due to sequential reaction cannot always be neglected after a certain period cooling for some of the low activation material. (author)
Czech Academy of Sciences Publication Activity Database
Benda, Ladislav; Bouř, Petr; Buděšínský, Miloš; Müller, N.; Sychrovský, Vladimír
2007-01-01
Roč. 14, č. 1 (2007), s. 31-31 ISSN 1211-5894. [Discussions in Structural Molecular Biology /6./. 29.03.2007-31.03.2007, Nové Hrady] Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR cross-correlated relaxations * peptide conformation * ab-initio calculations Subject RIV: CF - Physical ; Theoretical Chemistry
Ionization and charge exchange in atom collision with multicharged ion
International Nuclear Information System (INIS)
Presnyakov, L.P.; Uskov, D.B.
1984-01-01
Single-electron ionization and charge exchange are considered in collisions of an atom with an ion of charge Z> or =3 and at velocities v>Z -1 /sup // 3 . The approach is based on the Keldysh quasiclassical method. The ionization and charge exchange processes are described within the framework of a single formalism. Effects of rotation and translation are taken into account. The calculated total and partial cross sections agree well with the available experimental data. OFF
International Nuclear Information System (INIS)
Kirnas, I.G.; Litovchenko, P.G.; Petrosyan, E.E.; Pashchuk, N.N.
1987-01-01
Experimental C-U characteristics of one-open-face coaxial detectors are employed in deriving an analytic expression that describes the distributions of ionized impurity bulk charge e(N a - N d ) and electric field E(r) for arbitrary variations of N a - N d in the detector volume. As an example, e(N a - N d ) = f(r) and E(r) are calculated for a Ge(Li)-detector whose experimental C-U characteristics is approximated by a power law with exponent two. (author)
Directory of Open Access Journals (Sweden)
Mingyang Wang
2016-01-01
Full Text Available For underground explosions, a thin to medium thickness layer near the cavity of an explosion can be considered a theoretical shell structure. Detonation products transmit the effective energy of explosives to this shell which can expand thus leading to irreversible deformation of the surrounding medium. Based on mass conservation, incompressible conditions, and boundary conditions, the possible kinematic velocity fields in the plastic zone are established. Based on limit equilibrium theory, this work built equations of material resistance corresponding to different possible kinematic velocity fields. Combined with initial conditions and boundary conditions, equations of motion and material resistance are solved, respectively. It is found that critical depth of burial is positively related to a dimensionless impact factor, which reflects the characteristics of the explosives and the surrounding medium. Finally, an example is given, which suggests that this method is capable of calculating the critical depth of burial and the calculated results are consistent with empirical results.
Orlov, Yu. V.; Irgaziev, B. F.; Nabi, Jameel-Un
2017-08-01
A new algorithm for the asymptotic nuclear coefficients calculation, which we call the Δ method, is proved and developed. This method was proposed by Ramírez Suárez and Sparenberg (arXiv:1602.04082.) but no proof was given. We apply it to the bound state situated near the channel threshold when the Sommerfeld parameter is quite large within the experimental energy region. As a result, the value of the conventional effective-range function Kl(k2) is actually defined by the Coulomb term. One of the resulting effects is a wrong description of the energy behavior of the elastic scattering phase shift δl reproduced from the fitted total effective-range function Kl(k2) . This leads to an improper value of the asymptotic normalization coefficient (ANC) value. No such problem arises if we fit only the nuclear term. The difference between the total effective-range function and the Coulomb part at real energies is the same as the nuclear term. Then we can proceed using just this Δ method to calculate the pole position values and the ANC. We apply it to the vertices 4He+12C ↔16O and 3He+4He↔7Be . The calculated ANCs can be used to find the radiative capture reaction cross sections of the transfers to the 16O bound final states as well as to the 7Be.
BENTOTOCHE, Mohamed Sadek; MERABTI, Karim Elhadj
2011-01-01
L'abondance relative des di érents états de charge d'un même élément constitue l'un des paramètres les plus importants d'un plasma. La connaissance de cette abondance relative est nécessaire dans les calculs de rapports d'intensité des raies émises par di érents ions, qui peuvent servir d'outils de diagnostic des conditions physiques régnant dans le plasma émissif. Dans ce mémoire, nous avons e ectué des calculs détaillés de l'abondance relative d'ions de néon dans les six états d...
Energy Technology Data Exchange (ETDEWEB)
Chakraborty, Amrita [Department of Chemistry, University of Calcutta, 92, A. P. C. Road, Kolkata 700009 (India); Kar, Samiran [Department of Organic Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India); Guchhait, Nikhil [Department of Chemistry, University of Calcutta, 92, A. P. C. Road, Kolkata 700009 (India)], E-mail: nikhilg@postmark.net
2006-01-05
The photophysical behaviour of trans-methyl p-(dimethylamino) cinnamate (t-MDMAC) donor-acceptor system has been investigated by steady-state absorption and emission spectroscopy and quantum chemical calculations. The molecule t-MDMAC shows an emission from the locally excited state in non-polar solvents. In addition to weak local emission, a strong solvent dependent red shifted fluorescence in polar aprotic solvents is attributed to highly polar intramolecular charge transfer state. However, the formation of hydrogen-bonded clusters with polar protic solvents has been suggested from a linear correlation between the observed red shifted fluorescence band maxima with hydrogen bonding parameters ({alpha}). Calculations by ab initio and density functional theory show that the lone pair electron at nitrogen center is out of plane of the benzene ring in the global minimum ground state structure. In the gas phase, a potential energy surface along the twist coordinate at the donor (-NMe{sub 2}) and acceptor (-CH = CHCOOMe) sites shows stabilization of S{sub 1} state and destabilization S{sub 2} and S{sub 0} states. A similar potential energy calculation along the twist coordinate in acetonitrile solvent using non-equilibrium polarized continuum model also shows more stabilization of S{sub 1} state relative to other states and supports solvent dependent red shifted emission properties. In all types of calculations it is found that the nitrogen lone pair is delocalized over the benzene ring in the global minimum ground state and is localized on the nitrogen centre at the 90 deg. twisted configuration. The S{sub 1} energy state stabilization along the twist coordinate at the donor site and localized nitrogen lone pair at the perpendicular configuration support well the observed dual fluorescence in terms of proposed twisted intramolecular charge transfer (TICT) model.
Smith, J. A.; Froyd, K. D.; Toon, O. B.
2012-12-01
We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.
International Nuclear Information System (INIS)
Melin, G.
1967-03-01
In the mere case of a cold plasma with or without static magnetic field, are given two methods of calculation of resonance frequency shift and absorption in a cylindrical cavity crossed by a plasma column: 1. A perturbation method, already known and used for electronic density measurements is restated and its application is used for several high frequency cavity modes. 2. An exact method employing Maxwell's equations, which however necessitates a computer, is compared with the first one; it permits a determination of the validity limits of the perturbation method and to draw conclusions, [fr
Rha, Koon H; Abdel Raheem, Ali; Park, Sung Y; Kim, Kwang H; Kim, Hyung J; Koo, Kyo C; Choi, Young D; Jung, Byung H; Lee, Sang K; Lee, Won K; Krishnan, Jayram; Shin, Tae Y; Cho, Jin-Seon
2017-11-01
To assess the correlation of the resected and ischaemic volume (RAIV), which is a preoperatively calculated volume of nephron loss, with the amount of postoperative renal function (PRF) decline after minimally invasive partial nephrectomy (PN) in a multi-institutional dataset. We identified 348 patients from March 2005 to December 2013 at six institutions. Data on all cases of laparoscopic (n = 85) and robot-assisted PN (n = 263) performed were retrospectively gathered. Univariable and multivariable linear regression analyses were used to identify the associations between various time points of PRF and the RAIV, as a continuous variable. The mean (sd) RAIV was 24.2 (29.2) cm 3 . The mean preoperative estimated glomerular filtration rate (eGFR) and the eGFRs at postoperative day 1, 6 and 36 months after PN were 91.0 and 76.8, 80.2 and 87.7 mL/min/1.73 m 2 , respectively. In multivariable linear regression analysis, the amount of decline in PRF at follow-up was significantly correlated with the RAIV (β 0.261, 0.165, 0.260 at postoperative day 1, 6 and 36 months after PN, respectively). This study has the limitation of its retrospective nature. Preoperatively calculated RAIV significantly correlates with the amount of decline in PRF during long-term follow-up. The RAIV could lead our research to the level of prediction of the amount of PRF decline after PN and thus would be appropriate for assessing the technical advantages of emerging techniques. © 2017 The Authors BJU International © 2017 BJU International Published by John Wiley & Sons Ltd.
Energy Technology Data Exchange (ETDEWEB)
Song, Xiaowei; Fagiani, Matias R. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Gewinner, Sandy; Schöllkopf, Wieland [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Asmis, Knut R., E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim, E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin (Germany)
2016-06-28
We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D{sub 2}-tagged AlO{sub 1-4}{sup −} and Al{sub 2}O{sub 3-6}{sup −} are measured in the region from 400 to 1200 cm{sup −1}. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al{sub 2}O{sub 3-6}{sup −} anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO{sub 3}{sup −}. Terminal Al–O stretching modes are found between 1140 and 960 cm{sup −1}. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm{sup −1}) and lower energies (850-570 cm{sup −1}), respectively. Four modes in-between 910 and 530 cm{sup −1} represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al–(O){sub 2}–Al ring.
Energy Technology Data Exchange (ETDEWEB)
Maennel, W. [Friedrich-Alexander-Univ., Erlangen-Nuernberg (Germany). Betriebswirtschafliches Inst.
2004-04-01
Utilities insist that contrary to the opinions of the Federal Cartel Office and network users, distribution network operation is a high-risk enterprise. The contribution starts by listing typical relevant risks in power distribution and then proceeds to discussing risk factors one by one. Empirical findings generated with the Capital Asset Pricing Mode (CAPM) prove that the conservative approach for calculating the risk-based surcharges laid down in the VV II plus agreement is appropriate. (orig./CB) [German] Entgegen der Auffassung von Bundeskartellbehoerden und Netznutzern ist das stark anlagenintensive Netzgeschaeft mit bedeutsamen Unternehmerrisiken behaftet, deren Ueberwaelzung nur begrenzt moeglich ist. Ausgehend von generell bedeutsamen und typischen Unternehmerrisiken im Stromverteilungssektor beschaeftigt sich der Artikel mit den direkt auf die Eigenkapitalverzinsung einwirkenden Risikofaktoren. Mit dem Capital Asset Pricing Mode (CAPM) genierierte empirische Befunde bestaetigen die konservativen Wagniszuschlaege in der VV II plus. (orig.)
Energy Technology Data Exchange (ETDEWEB)
NONE
2002-05-01
After having analyzed the answers given to the public inquiry about the methods used for the calculation of the saved costs, the French commission of electricity regulation (CRE) indicates in this document the trends it has retained for the calculation of the charges of the power production public utility for 2002: cost overruns due to the obligation of purchase and to the purchase contracts anterior to the law from February 10, 2000; production cost overruns in non-interconnected areas (Corsica and overseas departments). (J.S.)
Villar, Xabier; Piso, Daniel; Bruguera, Javier D.
2014-02-01
This paper presents an FPGA implementation of an algorithm, previously published, for the the reconstruction of cosmic rays' trajectories and the determination of the time of arrival and velocity of the particles. The accuracy and precision issues of the algorithm have been analyzed to propose a suitable implementation. Thus, a 32-bit fixed-point format has been used for the representation of the data values. Moreover, the dependencies among the different operations have been taken into account to obtain a highly parallel and efficient hardware implementation. The final hardware architecture requires 18 cycles to process every particle, and has been exhaustively simulated to validate all the design decisions. The architecture has been mapped over different commercial FPGAs, with a frequency of operation ranging from 300 MHz to 1.3 GHz, depending on the FPGA being used. Consequently, the number of particle trajectories processed per second is between 16 million and 72 million. The high number of particle trajectories calculated per second shows that the proposed FPGA implementation might be used also in high rate environments such as those found in particle and nuclear physics experiments.
Energy Technology Data Exchange (ETDEWEB)
Chatenet, Marian [Laboratoire d' Electrochimie et de Physicochimie des Materiaux et des Interfaces, LEPMI, UMR 5631 CNRS-INPG-UJF, BP 75, 38402 Saint-Martin d' Heres Cedex (France)], E-mail: Marian.Chatenet@lepmi.inpg.fr; Soldo-Olivier, Yvonne; Chainet, Eric; Faure, Rene [Laboratoire d' Electrochimie et de Physicochimie des Materiaux et des Interfaces, LEPMI, UMR 5631 CNRS-INPG-UJF, BP 75, 38402 Saint-Martin d' Heres Cedex (France)
2007-12-01
We recently showed nickel-underpotential deposition (Ni-UPD) occurs on polycrystalline or single crystal platinum electrodes in acidic media. Whereas the decoupling of the nickel and hydrogen adsorption/desorption peaks is difficult for low pH, these processes can be better separated for higher pH values, typically pH > 3. However, even for platinum single crystals, high pH solutions do not enable to sufficiently separate nickel from hydrogen phenomena. As a result, electrochemistry alone cannot yield important information about Ni-UPD, such as the formal partial charge number (valency of electrosorption) and the role of the sulphate or hydrogen sulphate anions. So, we decided to couple cyclic voltammetry to electrochemical quartz crystal microbalance (EQCM). EQCM measurements enable to decorrelate the simultaneous hydrogen and nickel adsorption/desorption peaks, which we could not attempt solely with electrochemistry. The coupling between gravimetric and electrochemical measurements allows us to detect the contribution of the anions and thus to isolate that of nickel: nickel coverage can then be determined. Nearly 4/5 Ni{sub UPD} monolayer ({theta}{sub Ni} {approx} 0.8) over platinum is reached at nickel equilibrium potential for high pH solutions (5.5). The QCM and electrochemistry coupling further allows the determination of nickel formal partial charge number: {iota}{sub Ni,EQCM} = 1.3 {+-} 0.13. Direct electrochemistry measurements (Swathirajan and Bruckenstein method) yield: {iota}{sub Ni,Pt(poly)} = 1.5 {+-} 0.17. These two values are close, which validates the electrochemical method for the nickel/platinum system. In consequence, we used Swathirajan and Bruckenstein method for Pt(1 1 0)-(1 x 2) crystal and found: {iota}{sub Ni,Pt(110)} {approx} 1.4 {+-} 0.1. Whatever the system (Ni{sub UPD}/Pt(poly) or Ni{sub UPD}/Pt(1 1 0)-(1 x 2)) or the experimental technique, nickel formal partial charge number is lower than nickel cation charge: {iota}{sub Ni} < z
Nossa, Javier; Islam, Fhokrul; Canali, Carlo; Pederson, Mark
2012-02-01
For device applications of single molecule magnets (SMMs) in high-density information storage and quantum-state control it is essential that the magnetic properties of the molecules remain stable under the influence of metallic contacts or surface environment. Recent tunneling experiments [1, 2] on N@C60 and Fe4 SMM have shown that these molecules preserve their magnetic characteristics when they are used as the central island of single-electron transistors. Although quantum spin models have been used extensively to study theoretically tunneling spectroscopy of SMMs, it has been shown recently that the orbital degrees of freedom, which is absent in spin models, can significantly affect the tunneling conductance [3]. In this work we present first-principles calculations of the neutral and charged states of N@C60 and Fe4 SMMs, and discuss a strategy to include their properties into a theory of quantum transport. We also present results of the magnetic anisotropy for the different charge states of Fe4 and discuss their relevance for experiments [2] in the sequential tunneling and cotunnelling regimes. [4pt] [1]. N. Roch et al., Phys. Rev. B 83, 081407 (2011). [0pt] [2]. A.S. Zyazin et al., Nano Lett. 10, 3307 (2010). [0pt] [3]. L. Michalak et al., Phys. Rev. Lett. 104, 017202 (2010).
International Nuclear Information System (INIS)
Fathi, F.; Moayedi, S. K.; Shafabakhsh, M.
2015-01-01
More than 80 years ago, Born-Infeld electrodynamics was proposed in order to remove the point charge singularity in Maxwell electrodynamics. In this work, after a brief introduction to Lagrangian formulation of Abelian Born-Infeld model in the presence of an external source, we obtain the explicit forms of Gauss’s law and the energy density of an electrostatic field for Born-Infeld electrostatics. The electric field and the stored electrostatic energy per unit length for an infinite charged line and an infinitely long cylinder in Born-Infeld electrostatics are calculated. Numerical estimations in this paper show that the nonlinear corrections to Maxwell electrodynamics are considerable only for strong electric fields. We present an action functional for Abelian Born-Infeld model with an auxiliary scalar field in the presence of an external source. This action functional is a generalization of the action functional which was presented by Tseytlin in his studies on low energy dynamics of D-branes (Nucl. Phys. B469, 51 (1996); Int. J. Mod. Phys. A 19, 3427 (2004)). Finally, we derive the symmetric energy-momentum tensor for Abelian Born-Infeld model with an auxiliary scalar field
Lu, Shih-I.
2018-01-01
We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.
International Nuclear Information System (INIS)
1992-06-01
This document is a compilation of the written records that relate to the Fusion Energy Advisory Committee's deliberations with regard to the Letter of Charge received from the Director of Energy Research, dated September 24, 1991. During its fourth meeting, held in May 1992, FEAC provided a detailed response to that part of the charge that requested review of the potential effectiveness, and hence the advisability, of implementing a more diverse US fusion program. In particular, it responded to the paragraph: ''By May 1992, 1 would like to have your recommendations on a US concept improvement program, including relative priorities and taking into account ongoing and planned work abroad.'' In order to respond to this charge in a timely manner, FEAC established a working group, designated ''Panel number-sign 3'', which reviewed the US and international fusion programs in detail and prepared background material, included in this report as Appendix 1, to help FEAC in its deliberations
Sims, Paul A.
2010-01-01
An approach is presented that utilizes a spreadsheet to allow students to explore different means of calculating and visualizing how the charge on peptides and proteins varies as a function of pH. In particular, the concept of isoelectric point is developed to allow students to compare the results of their spreadsheet calculations with those of…
A partial wave analysis of the (3π)0 system from the charge exchange reaction π+n→π+π-π0p at 4 GeV/c
International Nuclear Information System (INIS)
Emms, M.J.; Jones, G.T.; Kinson, J.B.; Stacey, B.J.; Votruba, M.F.; Woodworth, P.L.; Bell, I.G.; Dale, M.; Major, J.V.; Charlesworth, J.A.; Crennell, D.J.; Sekulin, R.L.
1975-10-01
From a partial wave analysis of the (3π) 0 state in the charge exchange reaction π + n→π + π - π 0 p, strong unnatural parity is observed as well as natural parity production. The observed natural parity states are identified with well-established resonances. The unnatural parity production is consistent with Reggeized Deck model predictions, with the exception of the I = 1 Jsup(p) = 1 + state. Here there is no evidence for A 1 production at approximately 1.1 GeV, but the data could support resonance production at higher masses. (author)
Effective charge of energetic ions in metals
International Nuclear Information System (INIS)
Kitagawa, M.; Brandt, W.
1983-01-01
The effective charge of energetic ion, as derived from stopping power of metals, is calculated by use of a dielectronic-response function method. The electronic distribution in the ion is described through the variational principle in a statistical approximation. The dependences of effective charge on the ion velocity, atomic number and r/sub s/-value of metal are derived at the low-velocity region. The effective charge becomes larger than the real charge of ion due to the close collisions. We obtain the quasi-universal equation of the fractional effective electron number of ion as a function of the ratio between the ionic size and the minimum distance approach. The comparsion between theoretical and experimental results of the effective charge is performed for the cases of N ion into Au, C and Al. We also discuss the equipartition rule of partially ionized ion at the high-velocity region
International Nuclear Information System (INIS)
1992-04-01
This document is a compilation of the written records that relate to the Fusion Energy Advisory Committee's deliberations with regard to the Letter of Charge received from the Director of Energy Research, dated September 24, 1991. During its third meeting, held in March 1992, FEAC provided a detailed response to that part of the charge that pertained to the period between the cessation of experiments on TFTR and the startup of experiments on ITER. In particular, it responded to the paragraph: ''By March 1992, 1 would like your views on how to fill the gap between the completion of TFTR work and the planned start of ITER operation. In addressing this issue, please include consideration of international collaboration, both here and abroad.'' In order to respond to this charge in a timely manner, FEAC established a working group, designated ''Panel number-sign 2'', which reviewed the proposed ITER program in detail and prepared background material, included in this report as Appendix II, to help FEAC in its deliberations
International Nuclear Information System (INIS)
1991-10-01
This document is a compilation of the written records that relate to the Fusion Energy Advisory Committee's initial deliberations with regard to the Letter of Charge received from the Director of Energy Research, dated September 24, 1991. In particular. during its first meeting in September 1991, FEAC provided its initial response to the three points of charge, which are outlined below: ''I would like to explore seriously the programmatic implications of this recommendation under two budget scenarios -- a constant dollar budget for magnetic fusion through FY 1996 and a budget at 5% real growth per year through FY 1996. I am therefore charging FEAC to advise me on the following questions. Identify how available funds now used for BPX, as well as a modest increase (described above) could be used to strengthen the eidsting base program for magnetic fusion research; within the above envelope of funding, identify what follow-on experimental devices for the US fusion program might be planned for use after the completion of experiments at TF-RR and before the planned start of ITER operation. For such devices, indicate how they would fit into the international fusion program; and what should be the US position on the appropriate scope, timing, and mission of ITER if BPX does not go forward?
2010-10-01
reliably distinguish vascular structures during hilar dissection, and detect and monitor changes in renal tissue perfus:ion dw·ing and after warm...and in 25 patients with hilar tu- mors 16 in whom perioperative outcomes were com- parable to those of peripheral tumors. In a retro- spective study...Richstone et al also reported the safe performance of LPN for hilar tumors in 17 patients.17 Repeat partial nephrectomy for ipsilat- eral tumor has
International Electrotechnical Commission. Geneva
1993-01-01
Câbles electriques - Calcul du courant admissible - Partie 1: Equations de l'intensité du courant admissible (facteur de charge 100%) et calcul des pertes - Section 2: Facteurs de pertes par courants de Foucault dans les gaines dans le cas de deux circuits disposés en nappe
Partial Molar Volumes of Aqua Ions from First Principles.
Wiktor, Julia; Bruneval, Fabien; Pasquarello, Alfredo
2017-08-08
Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the variation of the electrostatic potential upon a change of volume. We develop a scheme for calculating such a variation in liquid systems by setting up an interface between regions of different density. This also allows us to determine the absolute deformation potentials for the band edges of liquid water. With the properly defined pressures, we obtain partial molar volumes of a series of aqua ions in very good agreement with experimental values.
Energy Technology Data Exchange (ETDEWEB)
Pavlov, D.; Nikolov, P.; Rogachev, T. [Institute of Electrochemistry and Energy Systems, Bulgarian Academy of Sciences, Acad. Georgi Bonchev Street, bl. 10, Sofia 1113 (Bulgaria)
2010-07-15
Lead-acid batteries operated in the high-rate partial-state-of-charge (HRPSoC) duty rapidly lose capacity on cycling, because of sulfation of the negative plates. As the battery operates from a partially discharged state, the small PbSO{sub 4} crystals dissolve and precipitate onto the bigger crystals. The latter have low solubility and hence PbSO{sub 4} accumulates progressively in the negative plates causing capacity loss. In order to suppress this process, the rate of the charge process should be increased. In a previous publication of ours we have established that reduction of Pb{sup 2+} ions to Pb may proceed on the surface of both Pb and carbon black particles. Hence, the reversibility of the charge-discharge processes improves, which leads to improved cycle life performance of the batteries in the HRPSoC mode. However, not all carbon forms accelerate the charge processes. The present paper discusses the electrochemical properties of two groups of carbon blacks: Printex and active carbons. The influence of Vaniseprse A and BaSO{sub 4} (the other two components of the expander added to the negative plates) on the reversibility of the charge-discharge processes on the negative plates is also considered. It has been established that lignosulfonates are adsorbed onto the lead surface and retard charging of the battery. BaSO{sub 4} has the opposite effect, which improves the reversibility of the processes on cycling and hence prolongs battery life in the HRPSoC duty. It has been established that the cycle life of lead-acid cells depends on the type of carbon black or active carbon added to the negative plates. When the carbon particles are of nano-sizes (<180 nm), the HRPSoC cycle life is between 10,000 and 20,000 cycles. Lignosulfonates suppress this beneficial effect of carbon black and activated carbon additives to about 10,000 cycles. Cells with active carbons have the longest cycle life when they contain also BaSO{sub 4} but no lignosulfonate. A summary of
Directory of Open Access Journals (Sweden)
Thiago C. F. Gomes
2008-01-01
Full Text Available The first computational implementation that automates the procedures involved in the calculation of infrared intensities using the charge-charge flux-dipole flux model is presented. The atomic charges and dipoles from the Quantum Theory of Atoms in Molecules (QTAIM model was programmed for Morphy98, Gaussian98 and Gaussian03 programs outputs, but for the ChelpG parameters only the Gaussian programs are supported. Results of illustrative but new calculations for the water, ammonia and methane molecules at the MP2/6-311++G(3d,3p theoretical level, using the ChelpG and QTAIM/Morphy charges and dipoles are presented. These results showed excellent agreement with analytical results obtained directly at the MP2/6-311++G(3d,3p level of theory.
Energy Technology Data Exchange (ETDEWEB)
Pavlov, D.; Nikolov, P.; Rogachev, T. [Institute of Electrochemistry and Energy Systems, Bulgarian Academy of Sciences, Acad. Georgi Bonchev Street, bl. 10, Sofia 1113 (Bulgaria)
2010-07-15
This study investigates the influence of the organic expander component (Vanisperse A) and of BaSO{sub 4} on the performance of negative lead-acid battery plates on high-rate partial-state-of-charge (HRPSoC) cycling. Batteries operating in the HRPSoC mode should be classified as a separate type of lead-acid batteries. Hence, the additives to the negative plates should differ from the conventional expander composition. It has been established that lignosulfonates are adsorbed onto the lead surface and thus impede the charge processes, which results in impaired reversibility of the charge-discharge processes and hence shorter cycle life on HRPSoC operation, limited by sulfation of the negative plates. BaSO{sub 4} exerts the opposite effect: it improves the reversibility of the processes in the HRPSoC mode and hence prolongs the cycle life of the cells. The most pronounced effect of BaSO{sub 4} has been registered when it is added in concentration of 1.0 wt.% versus the leady oxide (LO) used for paste preparation. It has also been established that BaSO{sub 4} lowers the overpotential of PbSO{sub 4} nucleation. The results of the present investigation indicate that BaSO{sub 4} affects also the crystallization process of Pb during cell charging. Thus, BaSO{sub 4} eventually improves the performance characteristics of lead-acid cells on HRPSoC cycling. (author)
International Nuclear Information System (INIS)
Eliyahu, Ian
2015-01-01
In this research, various kinetic models were developed for LiF:Mg,Ti crystals, both in the irradiation and recombination stages. The models were later used to improve on track structure theory, which attempts to describe radiation effects of Heavy charged particle. To achieve this goal, the research focused on three main areas of endeavor. 1. In the first experimental measurements of optical absorption on LiF:Mg,Ti following low ionization density radiation (photons) and high ionization density protons and He ions were carried out in order to investigate the degree of applicability of track structure theory to the prediction of heavy charged particle induced effects of radiation. These measurements are described below. a) Photon induced optical absorption (OA) dose response was measured over an extended dose-range from 10 Gy to 105 Gy for the main OA bands in LiF:Mg,Ti, i.e., the 4.0 eV band (trapping center associated with glow peak 5 in the thermoluminescence glow curve), 4.77 eV band , 5.08 eV (F band) and 5.45 eV band. The extended dose-range allowed the unambiguous determination of linear/exponentially saturation behavior for all the OA bands. For the two main OA bands of interest at 4.0 eV and 5.08 eV, the dose filling factor was determined to be 5 ± 0.6.10-4 Gy-1 and 6.1 ± 0.4 × 10-5 Gy-1 respectively. The surprising, previously unexplained, linear/exponentially saturating dose response of the F band even though vacancies/F centers are being created by the radiation was explained in a kinetic analysis also described in the following. b) Heavy charged particle (HCP) optical absorption was carried out for 1.4 MeV protons and 4 MeV He ions at the SARAF, RARAF and BINA accelerators. Fluence response was measured over the extended range from 1010 cm-2 to 2.1014 cm-2. The low fluence region from 1010 cm-2 to 1011 cm-2 in the no-track-overlap regime allows a comparison of the experimental measurements and the track structure theory (TST) evaluations of the
Asakura, Daisuke; Nanba, Yusuke; Makinose, Yuki; Matsuda, Hirofumi; Glans, Per-Anders; Guo, Jinghua; Hosono, Eiji
2018-04-17
We analyzed the Fe 3d electronic structure in LiFePO 4 /FePO 4 (LFP/FP) nanowire with a high cyclability by using soft X-ray emission spectroscopy (XES) combined with configuration-interaction full-multiplet (CIFM) calculation. The ex situ Fe L 2,3 -edge resonant XES (RXES) spectra for LFP and FP are ascribed to oxidation states of Fe 2+ and Fe 3+ , respectively. CIFM calculations for Fe 2+ and Fe 3+ states reproduced the Fe L 3 RXES spectra for LFP and FP, respectively. In the calculations for both states, the charge-transfer energy was considerably larger than those for typical iron oxides, indicating very little electron transfer from the O 2p to Fe 3d orbitals and a weak hybridization on the Fe-O bond during the charge-discharge reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Directory of Open Access Journals (Sweden)
Ronald de Vlaming
2017-01-01
Full Text Available Large-scale genome-wide association results are typically obtained from a fixed-effects meta-analysis of GWAS summary statistics from multiple studies spanning different regions and/or time periods. This approach averages the estimated effects of genetic variants across studies. In case genetic effects are heterogeneous across studies, the statistical power of a GWAS and the predictive accuracy of polygenic scores are attenuated, contributing to the so-called 'missing heritability'. Here, we describe the online Meta-GWAS Accuracy and Power (MetaGAP calculator (available at www.devlaming.eu which quantifies this attenuation based on a novel multi-study framework. By means of simulation studies, we show that under a wide range of genetic architectures, the statistical power and predictive accuracy provided by this calculator are accurate. We compare the predictions from the MetaGAP calculator with actual results obtained in the GWAS literature. Specifically, we use genomic-relatedness-matrix restricted maximum likelihood to estimate the SNP heritability and cross-study genetic correlation of height, BMI, years of education, and self-rated health in three large samples. These estimates are used as input parameters for the MetaGAP calculator. Results from the calculator suggest that cross-study heterogeneity has led to attenuation of statistical power and predictive accuracy in recent large-scale GWAS efforts on these traits (e.g., for years of education, we estimate a relative loss of 51-62% in the number of genome-wide significant loci and a relative loss in polygenic score R2 of 36-38%. Hence, cross-study heterogeneity contributes to the missing heritability.
Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H
2013-11-14
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB
Energy Technology Data Exchange (ETDEWEB)
Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)
2013-11-14
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol{sup −1}) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non
Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.
2013-11-01
The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB
Charged corpuscular beam detector
Energy Technology Data Exchange (ETDEWEB)
Hikawa, H; Nishikawa, Y
1970-09-29
The present invention relates to a charged particle beam detector which prevents transient phenomena disturbing the path and focusing of a charged particle beam travelling through a mounted axle. The present invention provides a charged particle beam detector capable of decreasing its reaction to the charge in energy of the charged particle beam even if the relative angle between the mounted axle and the scanner is unstable. The detector is characterized by mounting electrically conductive metal pieces of high melting point onto the face of a stepped, heat-resistant electric insulating material such that the pieces partially overlap each other and individually provide electric signals, whereby the detector is no longer affected by the beam. The thickness of the metal piece is selected so that an eddy current is not induced therein by an incident beam, thus the incident beam is not affected. The detector is capable of detecting a misaligned beam since the metal pieces partially overlap each other.
Energy Technology Data Exchange (ETDEWEB)
Boden, D.P.; Loosemore, D.V.; Spence, M.A.; Wojcinski, T.D. [Hammond Expanders Division, Hammond Group, Inc., 6544 Osborn Avenue, Hammond, IN 46320 (United States)
2010-07-15
The negative plates of lead-acid batteries subjected to partial-state-of-charge (PSOC) operation fail because of the development of an electrically inert film of lead sulfate on their surfaces. It has been found that carbon additives to the negative active material can significantly increase their cycle life in this type of operation. In this paper we show that various types of carbon, including graphite, carbon black eliminate the surface development of lead sulfate and that, in their presence, the lead sulfate becomes homogeneously distributed throughout the active material. Examination of active material by energy dispersive spectroscopy after extensive cycling shows that lead formed during charge of lead sulfate preferentially deposits on the carbon particles that have been embedded in the active material. Electrochemical studies have been carried out on a number of types of carbon additives having a wide range of properties. These included flake, expanded and synthetic graphite, isotropically graphitized carbon, carbon black and activated carbon. We have investigated their effect on the resistivity and surface areas of the negative active material and also on such electrochemical properties as active material utilization and cycle life. Most of the carbon additives increase the utilization of the active material and impressive increases in cycle life have been obtained with over 6000 capacity turnovers having been achieved. However, at this time, we have not been able to correlate either the type or the properties of the carbon with capacity or cycle life. Further work is needed in this area. The increases that have been achieved in cycle life provide evidence that the lead-acid battery is a viable low cost option for hybrid-electric vehicle use. (author)
Resonance charge exchange processes
International Nuclear Information System (INIS)
Duman, E.L.; Evseev, A.V.; Eletskij, A.V.; Radtsig, A.A.; Smirnov, B.M.
1979-01-01
The calculation results for the resonance charge exchange cross sections for positive and negative atomic and molecular ions are given. The calculations are performed on the basis of the asymptotic theory. The factors affecting the calculation accuracy are analysed. The calculation data for 28 systems are compared with the experiment
International Nuclear Information System (INIS)
Lohnert, G.; Becker, D.; Dilcher, L.; Doerner, G.; Feltes, W.; Gysler, G.; Haque, H.; Kindt, T.; Kohtz, N.; Lange, L.; Ragoss, H.
1993-08-01
The project encompasses the following project tasks and problems: (1) Studies relating to complete failure of the main heat transfer system; (2) Pebble flow; (3) Development of computer codes for detailed calculation of hypothetical accidents; (a) the THERMIX/RZKRIT temperature buildup code (covering a.o. a variation to include exothermal heat sources); (b) the REACT/THERMIX corrosion code (variation taking into account extremely severe air ingress into the primary loop); (c) the GRECO corrosion code (variation for treating extremely severe water ingress into the primary loop); (d) the KIND transients code (for treating extremely fast transients during reactivity incidents. (4) Limiting devices for safety-relevant quantities. (5) Analyses relating to hypothetical accidents. (a) hypothetical air ingress; (b) effects on the fuel particles induced by fast transients. The problems of the various tasks are defined in detail and the main results obtained are explained. The contributions reporting the various project tasks and activities have been prepared for separate retrieval from the database. (orig./HP) [de
International Nuclear Information System (INIS)
Lohnert, G.; Becker, D.; Dilcher, L.; Doerner, G.; Feltes, W.; Gysler, G.; Haque, H.; Kindt, T.; Kohtz, N.; Lange, L.; Ragoss, H.
1993-08-01
The project encompasses the following project tasks and problems: (1) Studies relating to complete failure of the main heat transfer system; (2) Pebble flow; (3) Development of computer codes for detailed calculation of hypothetical accidents; (a) the THERMIX/RZKRIT temperature buildup code (covering a.o. a variation to include exothermal heat sources); (b) the REACT/THERMIX corrosion code (variation taking into account extremely severe air ingress into the primary loop); (c) the GRECO corrosion code (variation for treating extremely severe water ingress into the primary loop); (d) the KIND transients code (for treating extremely fast transients during reactivity incidents. (4) Limiting devices for safety-relevant quantities. (5) Analyses relating to hypothetical accidents. (a) hypothetical air ingress; (b) effects on the fuel particles induced by fast transients. The problems of the various tasks are defined in detail and the main results obtained are explained. The contributions reporting the various project tasks and activities have been prepared for separate retrieval from the database. (orig./HP) [de
The calculation of proton chemical shifts in hydrocarbons
Energy Technology Data Exchange (ETDEWEB)
Abraham, Raymond J [Liverpool Univ. (United Kingdom). Dept. of Chemistry
1994-12-31
Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.
Energy Technology Data Exchange (ETDEWEB)
Lancefield, M J
1973-09-15
The original paper contained a section describing two possible schemes for condensing channel averaged cross-section data from 32 to 3 groups. Each scheme envisaged a two stage process involving a condensation to an intermediate number of groups based on a relatively crude spectrum calculation followed by a second condensation to 3 groups using condensing spectra from a more refined calculation. The original purpose of the intermediate condensation was to remove redundant groups (e.g. groups around the Pu resonance that are of little importance in this analysis) as cheaply as possible. A crude 32 group 1-D or R-Z SNAP calculation would be used to provide spectra for a condensation to about 15 groups. This would be followed by a condensation from 15 to 3 groups using spectra from a refined multi cell WIMS calculation. An alternative, preferred approach enlarges the role of the intermediate condensation by performing a condensation to fewer groups, perhaps 9, using a better spectrum calculation than the SNAP scheme proposed above. The second condensation would then be from 9 to 3 groups. For this approach it is intended that the same type of spectrum calculation be performed at each stage, based on a multi cell WIMS model and differing only in the coarseness of the mesh. Possible mesh layouts for the multi cell WIMS calculations will be discussed in section 3. There is a consistency in this approach since the first multi cell WIMS mesh layout can be set up as a sub-set of the second multi cell WIMS map; consequently a good flux guess from the first calculation should be easily associated with the second calculation for re-start purposes. The method is also expected to be easier to execute than one based on two different models (i.e. SNAP and multi cell WIMS).
Partial discharges in spheroidal voids: Void orientation
DEFF Research Database (Denmark)
McAllister, Iain Wilson
1997-01-01
Partial discharge transients can be described in terms of the charge induced on the detecting electrode. The influence of the void parameters upon the induced charge is examined and discussed for spheroidal voids. It is shown that a quantitative interpretation of the induced charge requires...
Energy Technology Data Exchange (ETDEWEB)
Sawahata, K. [Institute of Physics, University of Tsukuba, Ibaraki 305-8571 (Japan); Ozawa, A., E-mail: ozawa@tac.tsukuba.ac.jp [Institute of Physics, University of Tsukuba, Ibaraki 305-8571 (Japan); Saito, Y.; Abe, Y.; Ichikawa, Y.; Inaba, N.; Ishibashi, Y. [Institute of Physics, University of Tsukuba, Ibaraki 305-8571 (Japan); Kitagawa, A. [National Institute of Radiological Sciences, Chiba 263-8555 (Japan); Matsunaga, S. [Department of Physics, Saitama University, Saitama 338-8570 (Japan); Moriguchi, T.; Nagae, D.; Okada, S. [Institute of Physics, University of Tsukuba, Ibaraki 305-8571 (Japan); Sato, S. [National Institute of Radiological Sciences, Chiba 263-8555 (Japan); Suzuki, S. [Institute of Physics, University of Tsukuba, Ibaraki 305-8571 (Japan); Suzuki, T.; Takeuchi, Y.; Yamaguchi, T. [Department of Physics, Saitama University, Saitama 338-8570 (Japan); Zenihiro, J. [RIKEN Nishina Center, Wako, Saitama 351-0198 (Japan)
2017-05-15
We investigated charge-changing processes (total charge-changing cross sections and partial charge-changing cross sections) for light proton-rich nuclei ({sup 34–36}Ar, {sup 33}Cl, {sup 25–28}Si) at around 300A MeV on carbon and solid-hydrogen targets. We estimated the nuclear proton point radii of {sup 33}Cl and {sup 25,26,27}Si from the observed total charge-changing cross sections by using Glauber-model calculations with a phenomenological correction factor. Furthermore, we estimated the proton skin thickness for {sup 33}Cl coupled with its previously observed matter radius. From investigations of the partial charge-changing cross sections, clear zigzag pattern was observed for all isotopes. The present studies suggest that the pattern may be common in the proton-rich side, and depends on the odd–even nature of the fragment charge.
Charge Islands Through Tunneling
Robinson, Daryl C.
2002-01-01
It has been recently reported that the electrical charge in a semiconductive carbon nanotube is not evenly distributed, but rather it is divided into charge "islands." This paper links the aforementioned phenomenon to tunneling and provides further insight into the higher rate of tunneling processes, which makes tunneling devices attractive. This paper also provides a basis for calculating the charge profile over the length of the tube so that nanoscale devices' conductive properties may be fully exploited.
Energy Technology Data Exchange (ETDEWEB)
Moeller, Peter [Los Alamos National Laboratory, Theoretical Division, Los Alamos, NM (United States); Ichikawa, Takatoshi [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan)
2015-12-15
We propose a method to calculate the two-dimensional (2D) fission-fragment yield Y(Z,N) versus both proton and neutron number, with inclusion of odd-even staggering effects in both variables. The approach is to use the Brownian shape-motion on a macroscopic-microscopic potential-energy surface which, for a particular compound system is calculated versus four shape variables: elongation (quadrupole moment Q{sub 2}), neck d, left nascent fragment spheroidal deformation ε{sub f1}, right nascent fragment deformation ε{sub f2} and two asymmetry variables, namely proton and neutron numbers in each of the two fragments. The extension of previous models 1) introduces a method to calculate this generalized potential-energy function and 2) allows the correlated transfer of nucleon pairs in one step, in addition to sequential transfer. In the previous version the potential energy was calculated as a function of Z and N of the compound system and its shape, including the asymmetry of the shape. We outline here how to generalize the model from the ''compound-system'' model to a model where the emerging fragment proton and neutron numbers also enter, over and above the compound system composition. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Briggs, A J; Dubofsky, W; Lancefield, M J; Woloch, F
1973-09-15
An earlier paper gave a broad outline of the proposed method of analysing the DRAGON experiments. This paper describes the progress made in collecting and processing the data and in performing the single element calculations. Thus Section 2 covers the data, Section 3 gives a general picture of the whole reactor and Sections 4 to 7 describe the element calculations. Finally, Section 8 contains some results from the element calculations and Section 9 summarises an investigation performed prior to the start of the analysis. It bears emphasising that the data collection was a very time consuming operation due mainly to the diversity of the DRAGON elements and due also to the fact that DRAGON, as an irradiation facility, is not a clean experimental core with the result that data requires careful evaluation and is often difficult to obtain. For similar reasons the element calculations represent a much longer task than in most reactors in which only a small number of element types are present. In DRAGON separate data is supplied for each of the 37 elements.
International Nuclear Information System (INIS)
Cooper, M.D.
1978-01-01
The pion double charge exchange data on the oxygen isotopes is reviewed and new data on 9 Be, 12 C, 24 Mg, and 28 Si are presented. Where theoretical calculations exist, they are compared to the data. 9 references
Directory of Open Access Journals (Sweden)
Juntao Xiong
2018-03-01
Full Text Available Night-time fruit-picking technology is important to picking robots. This paper proposes a method of night-time detection and picking-point positioning for green grape-picking robots to solve the difficult problem of green grape detection and picking in night-time conditions with artificial lighting systems. Taking a representative green grape named Centennial Seedless as the research object, daytime and night-time grape images were captured by a custom-designed visual system. Detection was conducted employing the following steps: (1 The RGB (red, green and blue. Color model was determined for night-time green grape detection through analysis of color features of grape images under daytime natural light and night-time artificial lighting. The R component of the RGB color model was rotated and the image resolution was compressed; (2 The improved Chan–Vese (C–V level set model and morphological processing method were used to remove the background of the image, leaving out the grape fruit; (3 Based on the character of grape vertical suspension, combining the principle of the minimum circumscribed rectangle of fruit and the Hough straight line detection method, straight-line fitting for the fruit stem was conducted and the picking point was calculated using the stem with an angle of fitting line and vertical line less than 15°. The visual detection experiment results showed that the accuracy of grape fruit detection was 91.67% and the average running time of the proposed algorithm was 0.46 s. The picking-point calculation experiment results showed that the highest accuracy for the picking-point calculation was 92.5%, while the lowest was 80%. The results demonstrate that the proposed method of night-time green grape detection and picking-point calculation can provide technical support to the grape-picking robots.
International Nuclear Information System (INIS)
Arbuzov, A.; Kalinovskaya, L.; Bardin, D.; Deutsches Elektronen-Synchrotron; Bluemlein, J.; Riemann, T.
1995-11-01
A description of the Fortran program HECTOR for a variety of semi-analytical calculations of radiative QED, QCD, and electroweak corrections to the double-differential cross sections of NC and CC deep inelastic charged lepton proton (or lepton deuteron) scattering is presented. HECTOR originates from the substantially improved and extended earlier programs HELIOS and TERAD91. It is mainly intended for applications at HERA or LEP x LHC, but may be used also for μN scattering in fixed target experiments. The QED corrections may be calculated in different sets of variables: leptonic, hadronic, mixed, Jaquet-Blondel, double angle etc. Besides the leading logarithmic approximation up to order O(α 2 ), exact O(α) corrections and inclusive soft photon exponentiation are taken into account. The photoproduction region is also covered. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Carey, D.C.
1999-12-09
TURTLE is a computer program useful for determining many characteristics of a particle beam once an initial design has been achieved, Charged particle beams are usually designed by adjusting various beam line parameters to obtain desired values of certain elements of a transfer or beam matrix. Such beam line parameters may describe certain magnetic fields and their gradients, lengths and shapes of magnets, spacings between magnetic elements, or the initial beam accepted into the system. For such purposes one typically employs a matrix multiplication and fitting program such as TRANSPORT. TURTLE is designed to be used after TRANSPORT. For convenience of the user, the input formats of the two programs have been made compatible. The use of TURTLE should be restricted to beams with small phase space. The lumped element approximation, described below, precludes the inclusion of the effect of conventional local geometric aberrations (due to large phase space) or fourth and higher order. A reading of the discussion below will indicate clearly the exact uses and limitations of the approach taken in TURTLE.
International Nuclear Information System (INIS)
Carey, D.C.
1999-01-01
TURTLE is a computer program useful for determining many characteristics of a particle beam once an initial design has been achieved, Charged particle beams are usually designed by adjusting various beam line parameters to obtain desired values of certain elements of a transfer or beam matrix. Such beam line parameters may describe certain magnetic fields and their gradients, lengths and shapes of magnets, spacings between magnetic elements, or the initial beam accepted into the system. For such purposes one typically employs a matrix multiplication and fitting program such as TRANSPORT. TURTLE is designed to be used after TRANSPORT. For convenience of the user, the input formats of the two programs have been made compatible. The use of TURTLE should be restricted to beams with small phase space. The lumped element approximation, described below, precludes the inclusion of the effect of conventional local geometric aberrations (due to large phase space) or fourth and higher order. A reading of the discussion below will indicate clearly the exact uses and limitations of the approach taken in TURTLE
Relativistic scattering theory of charged spinless particles
International Nuclear Information System (INIS)
Alt, E.O.; Hannemann, M.
1986-01-01
In the context of relativistic quantum mechanics the scattering is discussed of two and three charged spinless particles. The corresponding transition operators are shown to satisfy four-dimensional Lippmann-Schwinger and eight-dimensional Faddeev-type equations, respectively. A simplified model of two particles with Coulomb interaction can be solved exactly. Calculations have been made of (i) the partial wave S-matrix from which the bound state spectrum has been extracted; the latter agrees with a fourth-order result of Schwinger; (ii) the full scattering amplitude which in the weak-field limit coincides with the expression derived by Fried et al. from eikonalized QED. (author)
Indian Academy of Sciences (India)
First page Back Continue Last page Overview Graphics. Partial Cancellation. Full Cancellation is desirable. But complexity requirements are enormous. 4000 tones, 100 Users billions of flops !!! Main Idea: Challenge: To determine which cross-talker to cancel on what “tone” for a given victim. Constraint: Total complexity is ...
International Nuclear Information System (INIS)
Dagens, L.
1975-01-01
The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr
Partial discharges in ellipsoidal and spheroidal voids
DEFF Research Database (Denmark)
Crichton, George C; Karlsson, P. W.; Pedersen, Aage
1989-01-01
Transients associated with partial discharges in voids can be described in terms of the charges induced on the terminal electrodes of the system. The relationship between the induced charge and the properties which are usually measured is discussed. The method is illustrated by applying it to a s......Transients associated with partial discharges in voids can be described in terms of the charges induced on the terminal electrodes of the system. The relationship between the induced charge and the properties which are usually measured is discussed. The method is illustrated by applying...
Simulations of charge transport in organic compounds
Energy Technology Data Exchange (ETDEWEB)
Vehoff, Thorsten
2010-05-05
We study the charge transport properties of organic liquid crystals, i.e. hexabenzocoronene and carbazole macrocycle, and single crystals, i.e. rubrene, indolocarbazole and benzothiophene derivatives (BTBT, BBBT). The aim is to find structure-property relationships linking the chemical structure as well as the morphology with the bulk charge carrier mobility of the compounds. To this end, molecular dynamics (MD) simulations are performed yielding realistic equilibrated morphologies. Partial charges and molecular orbitals are calculated based on single molecules in vacuum using quantum chemical methods. The molecular orbitals are then mapped onto the molecular positions and orientations, which allows calculation of the transfer integrals between nearest neighbors using the molecular orbital overlap method. Thus we obtain realistic transfer integral distributions and their autocorrelations. In case of organic crystals the differences between two descriptions of charge transport, namely semi-classical dynamics (SCD) in the small polaron limit and kinetic Monte Carlo (KMC) based on Marcus rates, are studied. The liquid crystals are investigated solely in the hopping limit. To simulate the charge dynamics using KMC, the centers of mass of the molecules are mapped onto lattice sites and the transfer integrals are used to compute the hopping rates. In the small polaron limit, where the electronic wave function is spread over a limited number of neighboring molecules, the Schroedinger equation is solved numerically using a semi-classical approach. The carbazole macrocycles form columnar structures arranged on a hexagonal lattice with side chains facing inwards, so columns can closely approach each other allowing inter-columnar and thus three-dimensional transport. We are able to show that, on the time-scales of charge transport, static disorder due to slow side chain motions is the main factor determining the mobility. The high mobility of rubrene is explained by two main
International Nuclear Information System (INIS)
Han, Bang Woo; Kim, Hak Joon; Kim, Yong Jin; Song, Dong Keun; Hong, Won Seok; Shin, Wan Ho
2011-01-01
The charging of 10-nm-class nanoparticles in an electrostatic precipitator (ESP) according to particle charging ratio has been investigated and compared to the diffusion effect of the nanoparticles. The competition between the charging probability and the diffusion loss effect determines the collection efficiency of nanoparticles in the ESP. The collection efficiency of nanoparticles decreased continuously with decreasing particle diameter. This indicates that the partial charging effect of 10-nm-class nanoparticles is more dominant than their diffusion loss effect in the ESP for nanoparticles in the particle size range of less than 10 nm. The charging ratios based on unipolar diffusion charging calculations were in good agreement with the experimental collection efficiencies for nanoparticles less than 10 nm in diameter
International Nuclear Information System (INIS)
Clarke, J.
1981-01-01
This article provides a long theoretical development of the main ideas of charge imbalance in superconductors. Concepts of charge imbalance and quasiparticle charge are introduced, especially in regards to the use of tunnel injection in producing and detecting charge imbalance. Various mechanisms of charge relaxation are discussed, including inelastic scattering processes, elastic scattering in the presence of energy-gap anisotropy, and various pair-breaking mechanisms. In each case, present theories are reviewed in comparison with experimental data
International Nuclear Information System (INIS)
1978-11-01
This discussion paper considers the possibility of applying to the recycle of plutonium in thermal reactors a particular method of partial processing based on the PUREX process but named CIVEX to emphasise the differences. The CIVEX process is based primarily on the retention of short-lived fission products. The paper suggests: (1) the recycle of fission products with uranium and plutonium in thermal reactor fuel would be technically feasible; (2) it would, however, take ten years or more to develop the CIVEX process to the point where it could be launched on a commercial scale; (3) since the majority of spent fuel to be reprocessed this century will have been in storage for ten years or more, the recycling of short-lived fission products with the U-Pu would not provide an effective means of making refabrication fuel ''inaccessible'' because the radioactivity associated with the fission products would have decayed. There would therefore be no advantage in partial processing
Directory of Open Access Journals (Sweden)
М.М. Karimova
2017-05-01
Full Text Available A girl with partial gigantism (the increased I and II fingers of the left foot is being examined. This condition is a rare and unresolved problem, as the definite reason of its development is not determined. Wait-and-see strategy is recommended, as well as correcting operations after closing of growth zones, and forming of data pool for generalization and development of schemes of drug and radial therapeutic methods.
Fluid description of multi-component solar partially ionized plasma
International Nuclear Information System (INIS)
Khomenko, E.; Collados, M.; Vitas, N.; Díaz, A.
2014-01-01
We derive self-consistent formalism for the description of multi-component partially ionized solar plasma, by means of the coupled equations for the charged and neutral components for an arbitrary number of chemical species, and the radiation field. All approximations and assumptions are carefully considered. Generalized Ohm's law is derived for the single-fluid and two-fluid formalism. Our approach is analytical with some order-of-magnitude support calculations. After general equations are developed, we particularize to some frequently considered cases as for the interaction of matter and radiation
International Nuclear Information System (INIS)
Saminadayar, L.
2001-01-01
20 years ago fractional charges were imagined to explain values of conductivity in some materials. Recent experiments have proved the existence of charges whose value is the third of the electron charge. This article presents the experimental facts that have led theorists to predict the existence of fractional charges from the motion of quasi-particles in a linear chain of poly-acetylene to the quantum Hall effect. According to the latest theories, fractional charges are neither bosons nor fermions but anyons, they are submitted to an exclusive principle that is less stringent than that for fermions. (A.C.)
Partial discharges and bulk dielectric field enhancement
DEFF Research Database (Denmark)
McAllister, Iain Wilson; Johansson, Torben
2000-01-01
A consequence of partial discharge activity within a gaseous void is the production of a field enhancement in the solid dielectric in the proximity of the void. This situation arises due to the charge created by the partial discharges accumulating at the void wall. The influence of the spatial...
International Nuclear Information System (INIS)
He, J.; Behera, R.K.; Finnis, M.W.; Li, X.; Dickey, E.C.; Phillpot, S.R.; Sinnott, S.B.
2007-01-01
A computational approach that integrates ab initio electronic structure and thermodynamic calculations is used to determine point defect stability in rutile TiO 2 over a range of temperatures, oxygen partial pressures and stoichiometries. Both donors (titanium interstitials and oxygen vacancies) and acceptors (titanium vacancies) are predicted to have shallow defect transition levels in the electronic-structure calculations. The resulting defect formation energies for all possible charge states are then used in thermodynamic calculations to predict the influence of temperature and oxygen partial pressure on the relative stabilities of the point defects. Their ordering is found to be the same as temperature increases and oxygen partial pressure decreases: titanium vacancy → oxygen vacancy → titanium interstitial. The charges on these defects, however, are quite sensitive to the Fermi level. Finally, the combined formation energies of point defect complexes, including Schottky, Frenkel and anti-Frenkel defects, are predicted to limit the further formation of point defects
Energy Technology Data Exchange (ETDEWEB)
Lukyanov, Alexander; Andrienko, Denis [Max Planck Institute for Polymer Research, Mainz (Germany)
2010-07-01
We present the results of a modeling study of the charge transport in amorphous films of tris(8-hydroxyquinolinato)aluminium (Alq{sub 3}). In our multiscale approach we combine molecular dynamics to generate material morphologies, Marcus theory to evaluate charge hopping rates and kinetic Monte Carlo to simulate charge dynamics. Energetic disorder is taken into account by assigning partial charges to the hopping sites, obtained from DFT B3LYP, 6-311g(d) calculations. In contrast to the previous studies Poole-Frenkel behavior of the mobility is reproduced. Our results indicate strong finite-size effects, meaning that the absolute value of the calculated mobility decreases with the increase of the simulation box size. Simple analogy with a classical percolation problem suggests that very large systems are required to obtain a reliable estimate of the charge carrier mobility.
Partial molar volumes of hydrogen and deuterium in niobium, vanadium, and tantalum
International Nuclear Information System (INIS)
Peterson, D.T.; Herro, H.M.
1983-01-01
The partial molar volumes of hydrogen and deuterium were measured in vanadium, niobium, and tantalum by a differential pressure technique. One-half of an electrolytically charged sample plat was compressed between hardened steel blocks in a hydraulic press. The activity of hydrogen in the hig pressure region was raised and caused hydrogen to diffuse into the low pressure region. The partia molar volume was calculated from the ratio of the hydrogen concentrations in the high and low pressure regions of the sample. Small isotope effects were found in the partial molar volume. Hydrogen had the larger volume in niobium and tantalum, but the reverse was true in vanadium
Minow, Joseph I.
2014-01-01
(1) High energy (>100keV) electrons penetrate spacecraft walls and accumulate in dielectrics or isolated conductors; (2) Threat environment is energetic electrons with sufficient flux to charge circuit boards, cable insulation, and ungrounded metal faster than charge can dissipate; (3) Accumulating charge density generates electric fields in excess of material breakdown strenght resulting in electrostatic discharge; and (4) System impact is material damage, discharge currents inside of spacecraft Faraday cage on or near critical circuitry, and RF noise.
Partial discharge transients and the influence of dielectric polarization
DEFF Research Database (Denmark)
Pedersen, A.; Crichton, George C; McAllister, Iain Wilson
1996-01-01
Based on a field-theoretical approach, a physically valid theory of partial discharge transients has been developed. The theory is based upon the concept of the charge induced upon the detecting electrode by the partial discharge. This induced charge is shown to be composed of a component...
The theory and measurement of partial discharge transients
DEFF Research Database (Denmark)
Pedersen, Aage; Crichton, George C; McAllister, Iain Wilson
1991-01-01
A theoretical approach to partial discharge transients is presented. This approach is based on the relationship between the charge induced on the measurement electrode by those created in the interelectrode volume during partial discharge activity. The primary sources for these induced charges ar...... electrode systems of practical interest is illustrated. A discussion of the salient features and practical aspects of the theory is included...
Partial scram incident in FBTR
International Nuclear Information System (INIS)
Usha, S.; Pillai, C.P.; Muralikrishna, G.
1989-01-01
Evaluation of a partial scram incident occurred at the Fast Breeder Test Reactor at Kalpakkam was carried out. Based on the observations of the experiments it was ascertained that the nonpersistant order was due to superimposed noise component on the channel that was close to the threshold and had resulted in intermittent supply to electro-magnetic (EM) coils. Owing to a larger discharge time and a smaller charge time, the EM coils got progressively discharged. It was confirmed that during the incident, partial scram took place since the charging and discharging patterns of the EM coils are dissimilar and EM coils of rods A, E and F had discharged faster than others for noise component of a particular duty cycle. However, nonlatching of scram order was because of the fact that noise pulse duration was less than latching time. (author)
International Nuclear Information System (INIS)
Chaminade, R.; Passerieux, J.P.
1961-01-01
We describe a charge preamplifier having the following properties: - large open loop gain giving both stable gain and large input charge transfer; - stable input grid current with aging and without any adjustment; - fairly fast rise; - nearly optimum noise performance; - industrial material. (authors)
Indian Academy of Sciences (India)
Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 4. Charge Meter: Easy Way to Measure Charge and Capacitance: Some Interesting Electrostatic Experiments. M K Raghavendra V Venkataraman. Classroom Volume 19 Issue 4 April 2014 pp 376-390 ...
International Nuclear Information System (INIS)
Medlin, J.B.
1976-01-01
A charging machine for loading fuel slugs into the process tubes of a nuclear reactor includes a tubular housing connected to the process tube, a charging trough connected to the other end of the tubular housing, a device for loading the charging trough with a group of fuel slugs, means for equalizing the coolant pressure in the charging trough with the pressure in the process tubes, means for pushing the group of fuel slugs into the process tube and a latch and a seal engaging the last object in the group of fuel slugs to prevent the fuel slugs from being ejected from the process tube when the pusher is removed and to prevent pressure liquid from entering the charging machine. 3 claims, 11 drawing figures
Energy Technology Data Exchange (ETDEWEB)
Kelic, A.; Schmidt, K.H.; Enqvist, T. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (DE)] [and others
2004-07-01
Isotopically resolved cross sections and velocity distributions have been measured in charge-pickup reactions of 1 A GeV {sup 208}Pb with proton, deuterium and titanium target. The total and partial charge-pickup cross sections in the reactions {sup 208}Pb + {sup 1}H and {sup 208}Pb + {sup 2}H are measured to be the same in the limits of the error bars. A weak increase in the total charge-pickup cross section is seen in the reaction of {sup 208}Pb with the titanium target. The measured velocity distributions show different contributions - quasi-elastic scattering and {delta}-resonance excitation - to the charge-pickup production. Data on total and partial charge-pickup cross sections from these three reactions are compared with other existing data and also with model calculations based on the coupling of different intra-nuclear cascade codes and an evaporation code. (orig.)
Wang, Bo; Truhlar, Donald G
2013-02-12
Tuned and balanced redistributed charge schemes have been developed for modeling the electrostatic fields of bonds that are cut by a quantum mechanical-molecular mechanical boundary in combined quantum mechanical and molecular mechanical (QM/MM) methods. First, the charge is balanced by adjusting the charge on the MM boundary atom to conserve the total charge of the entire QM/MM system. In the balanced smeared redistributed charge (BSRC) scheme, the adjusted MM boundary charge is smeared with a smearing width of 1.0 Å and is distributed in equal portions to the midpoints of the bonds between the MM boundary atom and the MM atoms bonded to it; in the balanced redistributed charge-2 (BRC2) scheme, the adjusted MM boundary charge is distributed as point charges in equal portions to the MM atoms that are bonded to the MM boundary atom. The QM subsystem is capped by a fluorine atom that is tuned to reproduce the sum of partial atomic charges of the uncapped portion of the QM subsystem. The new aspect of the present study is a new way to carry out the tuning process; in particular, the CM5 charge model, rather than the Mulliken population analysis applied in previous studies, is used for tuning the capping atom that terminates the dangling bond of the QM region. The mean unsigned error (MUE) of the QM/MM deprotonation energy for a 15-system test suite of deprotonation reactions is 2.3 kcal/mol for the tuned BSRC scheme (TBSRC) and 2.4 kcal/mol for the tuned BRC2 scheme (TBRC2). As was the case for the original tuning method based on Mulliken charges, the new tuning method performs much better than using conventional hydrogen link atoms, which have an MUE on this test set of about 7 kcal/mol. However, the new scheme eliminates the need to use small basis sets, which can be problematic, and it allows one to be more consistent by tuning the parameters with whatever basis set is appropriate for applications. (Alternatively, since the tuning parameters and partial charges
Charge states of ions, and mechanisms of charge ordering transitions
Pickett, Warren E.; Quan, Yundi; Pardo, Victor
2014-07-01
To gain insight into the mechanism of charge ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2Mn+→M(n+1)+ + M(n-1)+, we (1) review and reconsider the charge state (or oxidation number) picture itself, (2) introduce new results for the putative charge ordering compound AgNiO2 and the dual charge state insulator AgO, and (3) analyze the cationic occupations of the actual (not formal) charge, and work to reconcile the conundrums that arise. We establish that several of the clearest cases of charge ordering transitions involve no disproportion (no charge transfer between the cations, and hence no charge ordering), and that the experimental data used to support charge ordering can be accounted for within density functional-based calculations that contain no charge transfer between cations. We propose that the charge state picture retains meaning and importance, at least in many cases, if one focuses on Wannier functions rather than atomic orbitals. The challenge of modeling charge ordering transitions with model Hamiltonians isdiscussed.
Charge independence and charge symmetry
Energy Technology Data Exchange (ETDEWEB)
Miller, G A [Washington Univ., Seattle, WA (United States). Dept. of Physics; van Oers, W T.H. [Manitoba Univ., Winnipeg, MB (Canada). Dept. of Physics; [TRIUMF, Vancouver, BC (Canada)
1994-09-01
Charge independence and charge symmetry are approximate symmetries of nature, violated by the perturbing effects of the mass difference between up and down quarks and by electromagnetic interactions. The observations of the symmetry breaking effects in nuclear and particle physics and the implications of those effects are reviewed. (author). 145 refs., 3 tabs., 11 figs.
Charge independence and charge symmetry
International Nuclear Information System (INIS)
Miller, G.A.
1994-09-01
Charge independence and charge symmetry are approximate symmetries of nature, violated by the perturbing effects of the mass difference between up and down quarks and by electromagnetic interactions. The observations of the symmetry breaking effects in nuclear and particle physics and the implications of those effects are reviewed. (author). 145 refs., 3 tabs., 11 figs
Paul, Clayton R
2010-01-01
"Inductance is an unprecedented text, thoroughly discussing "loop" inductance as well as the increasingly important "partial" inductance. These concepts and their proper calculation are crucial in designing modern high-speed digital systems. World-renowned leader in electromagnetics Clayton Paul provides the knowledge and tools necessary to understand and calculate inductance." "With the present and increasing emphasis on high-speed digital systems and high-frequency analog systems, it is imperative that system designers develop an intimate understanding of the concepts and methods in this book. Inductance is a much-needed textbook designed for senior and graduate-level engineering students, as well as a hands-on guide for working engineers and professionals engaged in the design of high-speed digital and high-frequency analog systems."--Jacket.
Charge Transport Along Phenylenevinylene Molecular Wires
2006-01-01
Abstract A model to calculate the mobility of charges along molecular wires is presented. The model is based on the tight-binding approximation and combines a quantum mechanical description of the charge with a classical description of the structural degrees of freedom. It is demonstrated that the average mobility of charge carriers along molecular wires can be obtained by time-propagation of states which are initially localised. The model is used to calculate the mobility of charg...
A Maple Program That Illustrates the Effect of pH on Peptide Charge
Sokolik, Charles W.
1998-11-01
One topic covered early in an introductory biochemistry course is acid-base chemistry and the Henderson-Hasselbalch equation (buffer equation). Using this equation a biochemistry student can determine the partial charges of amino acids in a peptide chain. This is an important concept to master for a student who is learning the structure-function relationship in proteins. The program described in this paper, written for Maple V, release 3 (Waterloo Maple Software, Waterloo, ON, Canada), uses the Henderson-Hasselbalch equation to calculate the partial charges of individual amino acids and the net charge of a peptide over the pH range 0 to 14. The amino acid sequence of a peptide is entered and an animated histogram is displayed illustrating the partial charge of the amino acids over the pH range. A graph showing the net charge of the peptide from pH 0 to 14 is also given. The program has been used with success in an introductory biochemistry course as an in-class demonstration as well as for individual homework assignments. The program is available through the Web page of the Journal of Chemical Education.
Calculations of the electrostatic potential adjacent to model phospholipid bilayers.
Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S
1995-03-01
We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase.
Towards high charge carrier mobilities by rational design of organic semiconductors
Energy Technology Data Exchange (ETDEWEB)
Andrienko, Denis; Ruehle, Victor; Baumeier, Bjoern; Vehoff, Thorsten; Lukyanov, Alexander; Kremer, Kurt [Max Planck Institute for Polymer Research, Mainz (Germany); Marcon, Valentina [Technische Universitaet Darmstadt (Germany); Kirkpatrick, James; Nelson, Jenny [Imperial College London (United Kingdom); Lennartz, Christian [BASF AG, Ludwigshafen (Germany)
2010-07-01
The role of material morphology on charge carrier mobility in partially disordered organic semiconductors is discussed for several classes of materials: derivatives of hexabenzocoronenens, perylenediimides, triangularly-shaped polyaromatic hydrocarbons, and Alq{sub 3}. Simulations are performed using a package developed by Imperial College, London and Max Planck Institute for Polymer Research, Mainz (votca.org). This package combines several techniques into one scheme: quantum chemical methods for the calculation of molecular electronic structures and reorganization energies; molecular dynamics and systematic coarse-graining approaches for simulation of self-assembly and relative positions and orientations of molecules on large scales; kinetic Monte Carlo and master equation for studies of charge transport.
Braenzel, J.; Barriga-Carrasco, M. D.; Morales, R.; Schnürer, M.
2018-05-01
We investigate, both experimentally and theoretically, how the spectral distribution of laser accelerated carbon ions can be filtered by charge exchange processes in a double foil target setup. Carbon ions at multiple charge states with an initially wide kinetic energy spectrum, from 0.1 to 18 MeV, were detected with a remarkably narrow spectral bandwidth after they had passed through an ultrathin and partially ionized foil. With our theoretical calculations, we demonstrate that this process is a consequence of the evolution of the carbon ion charge states in the second foil. We calculated the resulting spectral distribution separately for each ion species by solving the rate equations for electron loss and capture processes within a collisional radiative model. We determine how the efficiency of charge transfer processes can be manipulated by controlling the ionization degree of the transfer matter.
International Nuclear Information System (INIS)
Roy, Amritendu; Garg, Ashish; Mukherjee, Somdutta; Gupta, Rajeev; Prasad, Rajendra; Auluck, Sushil
2011-01-01
We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. The calculations reveal that the ground state structure is orthorhombic Pc 2 1 n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of the partial density of states of constituent ions exhibit noticeable hybridization of Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge density and electron localization function show a largely ionic character of the Ga/Fe-O bonds which is also supported by a lack of any significant anomaly in the calculated Born effective charges with respect to the corresponding nominal ionic charges. The calculations show a spontaneous polarization of ∼ 59 μC cm -2 along the b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.
Directory of Open Access Journals (Sweden)
Achoura D.
2012-09-01
Full Text Available Dans cette étude, on présente les résultats expérimentaux obtenus sur des poteaux mixtes béton-acier mince réalisés par soudures. Un total de 24 profilés en acier, et en forme de I a été testé sous charge de compression uni-axiale à l’âge de 28 jours. les spécimens ont été réparties comme suit: 4 à vides, 4 partiellement remplies avec un béton ordinaire sans l’addition des connecteurs, 4 renforcés par des connecteurs de cisaillements de type cornière en U, 4 autres l’ont été avec des connecteurs de cisaillements type goujons et 8 restants ont été renforcés avec des liens transversaux d’espacement 100mm, 50mm, soudés aux bouts des ailes opposées. Les principaux paramètres étudiés sont: l’élancement du profilé, le type de connecteur de renforcement. A partir des résultats d’essais obtenus, il est confirmé que les parois minces sont plus sensibles de l’apparition au voilement et la longueur des profilés a un effet considérable sur la capacité portante et le mode de rupture. L’addition des connecteurs de renforcement a confirmé l’augmentation de la charge ultime par rapport aux profilés sans connecteurs. In the present work, results of tests conducted on thin welded steel-concrete stubs are presented. A total of 24 stubs an I steel section were tested under axial compression at 28 days after the date of casting, 4 were empty, 4 filled with normal concrete, 8 columns had shear connecters welded along the centreline of the web, and 8 columns had steel rods welded between the tips of opposing flanges on both sides of the spacing of the transverse link 100 mm and 50 mm. The main parameters studied were: the heel height, and type of connector strengthening. From the test results, it is confirmed that the thin walls are more sensitive to the appearance local buckling and the length of the profiles has a significant effect on the bearing capacity and failure mode. The bearing capacity was increased
The character of resonant charge exchange involving highly excited atoms
International Nuclear Information System (INIS)
Kosarim, A. V.; Smirnov, B. M.; Capitelli, M.; Laricchiuta, A.
2012-01-01
We study the process of resonant charge exchange involving excited helium atoms with the principal quantum number n = 5 colliding with the helium ion in the ground state in the collision energy range from thermal up to 10 eV. This information may be important for the analysis of planet atmospheres containing helium, in particular, for Jupiter’s atmosphere, but our basic interest is the transition from the quantum to classical description of this process, where, due to large cross sections, evaluations of the cross sections are possible. For the chosen process, quantum theory allows determining the cross section as a result of a tunnel electron transition, while classical theory accounts for over-barrier electron transitions. The classical theory additionally requires effective transitions between states with close energies. The analysis of these transitions for helium with n = 5 shows that electron momenta and their projections are mixed for a part of the states, while for other states, the mixing is absent. A simple criterion to separate such states is given. In addition, the main contribution to the cross section of resonant charge exchange follows from tunnel electron transitions. As a result, the quantum theory is better for calculating the cross sections of resonant charge exchange than the classical one and also allows finding the partial cross sections of resonant charge exchange, while the classical approach gives the cross section of resonant charge exchange in a simple manner with the accuracy of 20%.
International Nuclear Information System (INIS)
Lee, E.P.
1977-01-01
In a recent report (UCID 17346, ''Relativistic Particle Beam in a Semi-Infinite Axially Symmetric conducting channel extending from a perfectly conducting plane,'' Dec. 13, 1976) Cooper and Neil demonstrate that the net charge transported by a beam pulse injected into a channel of finite conductivity equals the charge of the beam itself. The channel is taken to be infinite in the positive z direction, has finite radius and is terminated by a conducting ground plane at z =0. This result is not an obvious one, and it is restricted in its applicability by the special model assumed for the channel. It is the purpose to explain the result of Cooper and Neil in more qualitative terms and to make similar calculations using several other channel models. It must be emphasized that these calculations are not concerned with the fate of the transported charge after the pulse has stopped, but rather with how much charge leaves the ground plane assuming the pulse does not stop
Ewald Electrostatics for Mixtures of Point and Continuous Line Charges.
Antila, Hanne S; Tassel, Paul R Van; Sammalkorpi, Maria
2015-10-15
Many charged macro- or supramolecular systems, such as DNA, are approximately rod-shaped and, to the lowest order, may be treated as continuous line charges. However, the standard method used to calculate electrostatics in molecular simulation, the Ewald summation, is designed to treat systems of point charges. We extend the Ewald concept to a hybrid system containing both point charges and continuous line charges. We find the calculated force between a point charge and (i) a continuous line charge and (ii) a discrete line charge consisting of uniformly spaced point charges to be numerically equivalent when the separation greatly exceeds the discretization length. At shorter separations, discretization induces deviations in the force and energy, and point charge-point charge correlation effects. Because significant computational savings are also possible, the continuous line charge Ewald method presented here offers the possibility of accurate and efficient electrostatic calculations.
Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
International Nuclear Information System (INIS)
Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.
2009-01-01
The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached
Charge Transfer in Collisions of S^4+ with H.
Stancil, P. C.; Turner, A. R.; Cooper, D. L.; Schultz, D. R.; Rakovic, M. J.; Fritsch, W.; Zygelman, B.
2001-05-01
Charge transfer processes due to collisions of ground state S^4+ ions with atomic hydrogen were investigated for energies between 1 meV/u and 10 MeV/u using the quantum-mechanical molecular-orbital close-coupling (MOCC), atomic-orbital close-coupling, classical trajectory Monte Carlo (CTMC), and continuum distorted wave methods. The MOCC calculations utilized ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. A number of variants of the CTMC approach were explored, including different momentum and radial distributions for the initial state, as well as effective charge and quantum-defect models to determine the corresponding quantum state after capture into final partially-stripped S^3+ excited classical states. Hydrogen target isotope effects were explored and rate coefficients for temperatures between 100 and 10^6 K will be presented
Charge density study of two FeS2 polymorphs
DEFF Research Database (Denmark)
Schmøkel, Mette Stokkebro; Jørgensen, Mads Ry Vogel; Bjerg, Lasse
Experimental charge density studies of inorganic solids have proven to be a difficult task due to systematic errors related to data collection such as absorption and extinction; however, the use of synchrotron radiation has the potential to minimize these problems. [1] One of the pioneering...... experimental electron density studies of an inorganic solid containing a transition metal was presented by Stevens et al. [2] who investigated the effect of crystal-field splitting of the partially filled iron d-orbitals in the pyrite structure of FeS2. Other studies of various FeS2 structures, including...... pyrite, has been performed by Gibbs et al. [3], however, these are all based on theoretical calculations rather than experiment. In the current study we revisit FeS2 through an experimental charge density study of the two low-spin iron FeS2 structures, pyrite and marcasite. High-quality, low...
LENUS (Irish Health Repository)
Foy, Niall
2010-07-22
Abstract Background Lysyl-tRNA synthetase (LysRS) is unique within the aminoacyl-tRNA synthetase family in that both class I (LysRS1) and class II (LysRS2) enzymes exist. LysRS1 enzymes are found in Archaebacteria and some eubacteria while all other organisms have LysRS2 enzymes. All sequenced strains of Bacillus cereus (except AH820) and Bacillus thuringiensis however encode both a class I and a class II LysRS. The lysK gene (encoding LysRS1) of B. cereus strain 14579 has an associated T box element, the first reported instance of potential T box control of LysRS expression. Results A global study of 891 completely sequenced bacterial genomes identified T box elements associated with control of LysRS expression in only four bacterial species: B. cereus, B. thuringiensis, Symbiobacterium thermophilum and Clostridium beijerinckii. Here we investigate the T box element found in the regulatory region of the lysK gene in B. cereus strain 14579. We show that this T box element is functional, responding in a canonical manner to an increased level of uncharged tRNALys but, unusually, also responding to an increased level of uncharged tRNAAsn. We also show that B. subtilis strains with T box regulated expression of the endogenous lysS or the heterologous lysK genes are viable. Conclusions The T box element controlling lysK (encoding LysRS1) expression in B. cereus strain 14579 is functional, but unusually responds to depletion of charged tRNALys and tRNAAsn. This may have the advantage of making LysRS1 expression responsive to a wider range of nutritional stresses. The viability of B. subtilis strains with a single LysRS1 or LysRS2, whose expression is controlled by this T box element, makes the rarity of the occurrence of such control of LysRS expression puzzling.
Accuracy of the calculations of the ionization-state densities in a steady-state plasma
International Nuclear Information System (INIS)
Salzmann, D.
1980-01-01
A quantitative definition is given to the accuracy of the computation of the partial densities of the ionization states in a steady-state plasma when there is an inaccuracy in the rate coefficients used in the rate equation. It is found that the partial density of the most abundant ion species is almost independent of the exact form of the rate coefficients, but large errors may occur for the rare species. The effect of the variation of the total ion density on the partial densities is also calculated. For low-ion densities the partial ionization-state densities grow proportionally to the change of the total density, but at high densities there is an alteration of the charge-state distribution as well
Institute of Scientific and Technical Information of China (English)
田爱琴; 孙洪博; 陈文涛; 王琳
2012-01-01
Based on vapor-liquid phase equilibria data for CO2+2-butanol binary system from 323K to 353K by constant-volume visual high-pressure cell, the solubility model of CO2 in 2-butanol was established with Krichevsky-Kasarnovsky equation. Henry's coefficients and partial molar volumes of CO2 at infinite dilution were calculated. Meanwhile, Partial molar volumes of CO2 and 2-butanol at equilibrium were calculated from partial molar volumes properties together with Peng-Robinson equation of state and Van der Waals-2 mixed rule. The results showed that Henry's coefficients and partial molar volumes of CO2 at infinite dilution were both the function of temperature, and Henry's coefficients decreased with temperature. The partial molar volumes of CO2 at infinite dilution were negative and the magnitudes decreased with temperature. The calculated effects of partial molar volumes of vapor and liquid phase at equilibrium showed that the partial molar volumes of CO2 and 2-butanol in liquid phase were positive, but in vapor the partial molar volumes of CO2 were negative and the partial molar volumes of 2-butanol were positive. The research provided theoretical basis for deciding supercritical extraction conditions and instructing industrial production.%利用固定体积可视高压釜测量出的在323 K～353 K温度范围内的CO2与2-丁醇二元体系在高压下的汽液相平衡数据,根据Krichevsky-Kasarnovsky方程建立了CO2在液相中的溶解度模型,得到了该二元体系在高压下的亨利系数和CO2在无限稀释溶液中的偏摩尔体积等性质.同时根据偏摩尔体积性质和Peng-Robinson状态方程及Van der Waals-2混合规则来计算该体系在平衡状态下的气、液相的偏摩尔体积.结果表明CO2在2-丁醇中的亨利系数和CO2在无限稀释溶液中的偏摩尔体积均为温度的函数,CO2在2-丁醇中的亨利系数随温度的升高而降低.CO2在无限稀释溶液中的偏摩尔体积(V)1∞在研究温度下均为
Bond charges and electronic charge transfer in ternary semiconductors
International Nuclear Information System (INIS)
Pietsch, U.
1986-01-01
By means of a simple molecule-theoretic model of 'linear superposition of two-electron molecules' the bond charges between nearest neighbours and the effective charges of ions are calculated for ternary zinc-blende structure alloys as well as chalcopyrite semiconductors. Taking into account both, the charge transfer among the ions caused by the differences of electronegativities of atoms used and between the bonds created by the internal stress of the lattice a nearly unvaried averaged bond charge amount of the alloy is found, but rather dramatically changed local bond charge parameters in comparison with the respective values of binary compounds used. This fact should influence the noncentral force interaction in such semiconductors. (author)
International Nuclear Information System (INIS)
Sharov, V.I.; Morozov, A.A.; Shindin, R.A.; Chernykh, E.V.; Nomofilov, A.A.; Strunov, L.N.
2008-01-01
In our previous paper, the new experimental results on ratio R dp of the quasi-elastic charge-exchange yield at 0 Lab d eg for the nd → p + (nn) reaction to the elastic np → pn charge-exchange yield, were presented. The measurements were carried out at the Nuclotron of the Veksler and Baldin Laboratory of High Energies of the Joint Institute for Nuclear Research at the neutron beam kinetic energies of 0.55, 0.8, 1.0,1.2, 1.4, 1.8 and 2.0 GeV. In this paper, the comparison of these R dp data with the R dp calculations obtained within the impulse approximation by using the invariant amplitude sets from the GW/VPI phase-shift analysis, is made. The calculated R dp values with the set of invariant amplitude data for the elastic np → pn charge exchange at θ p,CM = 0 deg are in a good agreement with the experimental data. It has been confirmed that at θ p,CM = 0 deg the nd → pnn process is caused by the elastic np → pn charge-exchange reaction. Thus, it has been shown that the obtained experimental R dp results can be used for the Delta-Sigma experimental programme to reduce the total ambiguity in the extraction of the amplitude parts
Microscopic calculation of the 4He system
International Nuclear Information System (INIS)
Hofmann, H.M.
1996-01-01
We report on a consistent, microscopic calculation of the bound and scattering states in the 4 He system employing a realistic nucleon-nucleon potential in the framework of the resonating group model (RGM). We present for comparison with these microscopic RGM calculations the results from a charge-independent, Coulomb-corrected R-matrix analysis of all types of data for reactions in the A=4 system. Comparisons are made between the phase shifts, and with a selection of measurements from each reaction, as well as between the resonance spectra obtained from both calculations. In general, the comparisons are favorable, but distinct differences are observed between the RGM calculations and some of the polarisation data. The partial-wave decomposition of the experimental data produced by the R-matrix analysis shows that these differences can be attributed to just a few S-matrix elements, for which inadequate tensor-force strength in the N-N interaction used appears to be responsible. (orig.)
Study and optimization of the partial discharges in capacitor model ...
African Journals Online (AJOL)
The initial potential as well as the temperature are known to influence the partial discharge ... The development of electrostatic industry has ... the liquid impregnation. One of the ..... the Surface of Corona charged Uniforms layers of HIPS.
Net charge fluctuations and local charge compensation
International Nuclear Information System (INIS)
Fu Jinghua
2006-01-01
We propose net charge fluctuation as a measure of local charge correlation length. It is demonstrated that, in terms of a schematic multiperipheral model, net charge fluctuation satisfies the same Quigg-Thomas relation as satisfied by charge transfer fluctuation. Net charge fluctuations measured in finite rapidity windows depend on both the local charge correlation length and the size of the observation window. When the observation window is larger than the local charge correlation length, the net charge fluctuation only depends on the local charge correlation length, while forward-backward charge fluctuations always have strong dependence on the observation window size. Net charge fluctuations and forward-backward charge fluctuations measured in the present heavy ion experiments show characteristic features similar to those from multiperipheral models. But the data cannot all be understood within this simple model
Accuracy of free energies of hydration using CM1 and CM3 atomic charges.
Udier-Blagović, Marina; Morales De Tirado, Patricia; Pearlman, Shoshannah A; Jorgensen, William L
2004-08-01
Absolute free energies of hydration (DeltaGhyd) have been computed for 25 diverse organic molecules using partial atomic charges derived from AM1 and PM3 wave functions via the CM1 and CM3 procedures of Cramer, Truhlar, and coworkers. Comparisons are made with results using charges fit to the electrostatic potential surface (EPS) from ab initio 6-31G* wave functions and from the OPLS-AA force field. OPLS Lennard-Jones parameters for the organic molecules were used together with the TIP4P water model in Monte Carlo simulations with free energy perturbation theory. Absolute free energies of hydration were computed for OPLS united-atom and all-atom methane by annihilating the solutes in water and in the gas phase, and absolute DeltaGhyd values for all other molecules were computed via transformation to one of these references. Optimal charge scaling factors were determined by minimizing the unsigned average error between experimental and calculated hydration free energies. The PM3-based charge models do not lead to lower average errors than obtained with the EPS charges for the subset of 13 molecules in the original study. However, improvement is obtained by scaling the CM1A partial charges by 1.14 and the CM3A charges by 1.15, which leads to average errors of 1.0 and 1.1 kcal/mol for the full set of 25 molecules. The scaled CM1A charges also yield the best results for the hydration of amides including the E/Z free-energy difference for N-methylacetamide in water. Copyright 2004 Wiley Periodicals, Inc.
Charge Pricing Optimization Model for Private Charging Piles in Beijing
Directory of Open Access Journals (Sweden)
Xingping Zhang
2017-11-01
Full Text Available This paper develops a charge pricing model for private charging piles (PCPs by considering the environmental and economic effects of private electric vehicle (PEV charging energy sources and the impact of PCP charging load on the total load. This model simulates users’ responses to different combinations of peak-valley prices based on the charging power of PCPs and user charging transfer rate. According to the regional power structure, it calculates the real-time coal consumption, carbon dioxide emissions reduction, and power generation costs of PEVs on the power generation side. The empirical results demonstrate that the proposed peak-valley time-of-use charging price can not only minimize the peak-valley difference of the total load but also improve the environmental effects of PEVs and the economic income of the power system. The sensitivity analysis shows that the load-shifting effect of PCPs will be more obvious when magnifying the number of PEVs by using the proposed charging price. The case study indicates that the proposed peak, average, and valley price in Beijing should be 1.8, 1, and 0.4 yuan/kWh, which can promote the large-scale adoption of PEVs.
Vranish, John M. (Inventor)
2010-01-01
A partial gear bearing including an upper half, comprising peak partial teeth, and a lower, or bottom, half, comprising valley partial teeth. The upper half also has an integrated roller section between each of the peak partial teeth with a radius equal to the gear pitch radius of the radially outwardly extending peak partial teeth. Conversely, the lower half has an integrated roller section between each of the valley half teeth with a radius also equal to the gear pitch radius of the peak partial teeth. The valley partial teeth extend radially inwardly from its roller section. The peak and valley partial teeth are exactly out of phase with each other, as are the roller sections of the upper and lower halves. Essentially, the end roller bearing of the typical gear bearing has been integrated into the normal gear tooth pattern.
Bijnens, Johan; Rössler, Thomas
2015-11-01
We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique.
Kantarci, T.
2012-01-01
The five essays in this dissertation address a range of topics in the micro-economic literature on partial retirement. The focus is on the labor market behavior of older age groups. The essays examine the economic and non-economic determinants of partial retirement behavior, the effect of partial
The quasilocalized charge approximation
International Nuclear Information System (INIS)
Kalman, G J; Golden, K I; Donko, Z; Hartmann, P
2005-01-01
The quasilocalized charge approximation (QLCA) has been used for some time as a formalism for the calculation of the dielectric response and for determining the collective mode dispersion in strongly coupled Coulomb and Yukawa liquids. The approach is based on a microscopic model in which the charges are quasilocalized on a short-time scale in local potential fluctuations. We review the conceptual basis and theoretical structure of the QLC approach and together with recent results from molecular dynamics simulations that corroborate and quantify the theoretical concepts. We also summarize the major applications of the QLCA to various physical systems, combined with the corresponding results of the molecular dynamics simulations and point out the general agreement and instances of disagreement between the two
National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...
Positively charged phosphorus as a hydrogen bond acceptor
DEFF Research Database (Denmark)
Hansen, Anne Schou; Du, Lin; Kjærgaard, Henrik Grum
2014-01-01
Phosphorus (P) is an element that is essential to the life of all organisms, and the atmospheric detection of phosphine suggests the existence of a volatile biogeochemical P cycle. Here, we investigate the ability of P to participate in the formation of OH···P hydrogen bonds. Three bimolecular......-stretching frequency red shifts and quantum chemical calculations, we find that P is an acceptor atom similar in strength to O and S and that all three P, O, and S atoms are weaker acceptors than N. The quantum chemical calculations show that both H and P in the OH···P hydrogen bond have partial positive charges......, as expected from their electronegativities. However, the electrostatic potentials show a negative potential area on the electron density surface around P that facilitates formation of hydrogen bonds....
Cathodic hydrogen charging of zinc
International Nuclear Information System (INIS)
Panagopoulos, C.N.; Georgiou, E.P.; Chaliampalias, D.
2014-01-01
Highlights: •Incorporation of hydrogen into zinc and formation of zinc hydrides. •Investigation of surface residual stresses due to hydrogen diffusion. •Effect of hydrogen diffusion and hydride formation on mechanical properties of Zn. •Hydrogen embrittlement phenomena in zinc. -- Abstract: The effect of cathodic hydrogen charging on the structural and mechanical characteristics of zinc was investigated. Hardening of the surface layers of zinc, due to hydrogen incorporation and possible formation of ZnH 2 , was observed. In addition, the residual stresses brought about by the incorporation of hydrogen atoms into the metallic matrix, were calculated by analyzing the obtained X-ray diffraction patterns. Tensile testing of the as-received and hydrogen charged specimens revealed that the ductility of zinc decreased significantly with increasing hydrogen charging time, for a constant value of charging current density, and with increasing charging current density, for a constant value of charging time. However, the ultimate tensile strength of this material was slightly affected by the hydrogen charging procedure. The cathodically charged zinc exhibited brittle transgranular fracture at the surface layers and ductile intergranular fracture at the deeper layers of the material
Directory of Open Access Journals (Sweden)
Ahmad Irfan
2016-11-01
Full Text Available Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z-2-sulfanylidene-5-(thiophen-2-ylmethylideneimidazolidin-4-one (STMI with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs and observed comprehensible intramolecular charge transfer (ICT from the highest occupied molecular orbitals (HOMOs to the lowest unoccupied molecular orbitals (LUMOs. The absorption, emission, ionization potentials (IP, electron affinities (EA, total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.
Directory of Open Access Journals (Sweden)
Francine Blanchet-Sadri
2011-08-01
Full Text Available Partial words are sequences over a finite alphabet that may contain wildcard symbols, called holes, which match or are compatible with all letters; partial words without holes are said to be full words (or simply words. Given an infinite partial word w, the number of distinct full words over the alphabet that are compatible with factors of w of length n, called subwords of w, refers to a measure of complexity of infinite partial words so-called subword complexity. This measure is of particular interest because we can construct partial words with subword complexities not achievable by full words. In this paper, we consider the notion of recurrence over infinite partial words, that is, we study whether all of the finite subwords of a given infinite partial word appear infinitely often, and we establish connections between subword complexity and recurrence in this more general framework.
Electron-beam-charged dielectrics: Internal charge distribution
Beers, B. L.; Pine, V. W.
1981-01-01
Theoretical calculations of an electron transport model of the charging of dielectrics due to electron bombardment are compared to measurements of internal charge distributions. The emphasis is on the distribution of Teflon. The position of the charge centroid as a function of time is not monotonic. It first moves deeper into the material and then moves back near to the surface. In most time regimes of interest, the charge distribution is not unimodal, but instead has two peaks. The location of the centroid near saturation is a function of the incident current density. While the qualitative comparison of theory and experiment are reasonable, quantitative comparison shows discrepancies of as much as a factor of two.
Directory of Open Access Journals (Sweden)
Semanti Chakraborty
2012-01-01
Full Text Available We present here a case of 17-year-old boy from Kolkata presenting with obesity, bilateral gynecomastia, mental retardation, and hypogonadotrophic hypogonadism. The patient weighed 70 kg and was of 153 cm height. Facial asymmetry (unilateral facial palsy, gynecomastia, decreased pubic and axillary hair, small penis, decreased right testicular volume, non-palpable left testis, and right-sided congenital inguinal hernia was present. The patient also had disc coloboma, convergent squint, microcornea, microphthalmia, pseudohypertelorism, low set ears, short neck, and choanalatresia. He had h/o VSD repaired with patch. Laboratory examination revealed haemoglobin 9.9 mg/dl, urea 24 mg/dl, creatinine 0.68 mg/dl. IGF1 77.80 ng/ml (decreased for age, GH <0.05 ng/ml, testosterone 0.25 ng/ml, FSH-0.95 ΅IU/ml, LH 0.60 ΅IU/ml. ACTH, 8:00 A.M cortisol, FT3, FT4, TSH, estradiol, DHEA-S, lipid profile, and LFT was within normal limits. Prolactin was elevated at 38.50 ng/ml. The patient′s karyotype was 46XY. Echocardiography revealed ventricularseptal defect closed with patch, grade 1 aortic regurgitation, and ejection fraction 67%. Ultrasound testis showed small right testis within scrotal sac and undescended left testis within left inguinal canal. CT scan paranasal sinuses revealed choanalatresia and deviation of nasal septum to the right. Sonomammography revealed bilateral proliferation of fibroglandular elements predominantly in subareoalar region of breasts. MRI of brain and pituitary region revealed markedly atrophic pituitary gland parenchyma with preserved infundibulum and hypothalamus and widened suprasellar cistern. The CHARGE association is an increasingly recognized non-random pattern of congenital anomalies comprising of coloboma, heart defect, choanal atresia, retarded growth and development, genital hypoplasia, ear abnormalities, and/or deafness. [1] These anomalies have a higher probability of occurring together. In this report, we have
Point charges optimally placed to represent the multipole expansion of charge distributions.
Directory of Open Access Journals (Sweden)
Ramu Anandakrishnan
Full Text Available We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance 2x the extent of the charge distribution--the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom, is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å is half that of the point multipole expansion up to the octupole
Interactions between charged spherical macroions
International Nuclear Information System (INIS)
Stevens, M.J.; Falk, M.L.; Robbins, M.O.
1996-01-01
Monte Carlo (MC) simulations were used to study the screened interactions between charged spherical macroions surrounded by discrete counterions, and to test previous theories of screening. The simulations were performed in the primitive cell of the bcc lattice, and in the spherical Wigner endash Seitz cell that is commonly used in approximate calculations. We found that the Wigner endash Seitz approximation is valid even at high volume fractions φ and large macroion charges Z, because the macroion charge becomes strongly screened. Pressures calculated from Poisson endash Boltzmann theory and local density functional theory deviate from MC values as φ and Z increase, but continue to provide upper and lower bounds for the MC results. While Debye endash Hueckel (DH) theory fails badly when the bare charge is used, MC pressures can be fit with an effective DH charge, Z DH , that is nearly independent of volume fraction. As Z diverges, Z DH saturates at zψ max R m /λ, where z is the counterion charge, R m is the macroion radius, λ is the Bjerrum length, and ψ max is a constant of order 10. copyright 1996 American Institute of Physics
DEVICE FOR CONTROL OF OXYGEN PARTIAL PRESSURE
Bradner, H.; Gordon, H.S.
1957-12-24
A device is described that can sense changes in oxygen partial pressure and cause a corresponding mechanical displacement sufficient to actuate meters, valves and similar devices. A piston and cylinder arrangement contains a charge of crystalline metal chelate pellets which have the peculiar property of responding to variations in the oxygen content of the ambient atmosphere by undergoing a change in dimension. A lever system amplifies the relative displacement of the piston in the cylinder, and actuates the controlled valving device. This partial pressure oxygen sensing device is useful in controlled chemical reactions or in respiratory devices such as the oxygen demand meters for high altitude aircraft.
Measurements of W Charge Asymmetry
Energy Technology Data Exchange (ETDEWEB)
Holzbauer, J. L. [Mississippi U.
2015-10-06
We discuss W boson and lepton charge asymmetry measurements from W decays in the electron channel, which were made using 9.7 fb$^{-1}$ of RunII data collected by the D0 detector at the Fermilab Tevatron Collider. The electron charge asymmetry is presented as a function of pseudo-rapidity out to |$\\eta$| $\\le$ 3.2, in five symmetric and asymmetric kinematic bins of electron transverse momentum and the missing transverse energy of the event. We also give the W charge asymmetry as a function of W boson rapidity. The asymmetries are compared with next-to-leading order perturbative quantum chromodynamics calculations. These charge asymmetry measurements will allow more accurate determinations of the proton parton distribution functions and are the most precise to date.
Imai, Takashi; Kovalenko, Andriy; Hirata, Fumio
2005-04-14
The three-dimensional reference interaction site model (3D-RISM) theory is applied to the analysis of hydration effects on the partial molar volume of proteins. For the native structure of some proteins, the partial molar volume is decomposed into geometric and hydration contributions using the 3D-RISM theory combined with the geometric volume calculation. The hydration contributions are correlated with the surface properties of the protein. The thermal volume, which is the volume of voids around the protein induced by the thermal fluctuation of water molecules, is directly proportional to the accessible surface area of the protein. The interaction volume, which is the contribution of electrostatic interactions between the protein and water molecules, is apparently governed by the charged atomic groups on the protein surface. The polar atomic groups do not make any contribution to the interaction volume. The volume differences between low- and high-pressure structures of lysozyme are also analyzed by the present method.
3-dimensional Charge Collection Efficiency
Kodak, Umut
2013-01-01
In this project, we designed a simulation program to create the efficiency map of a 3 dimensional rectangular detector. Efficiency is calculated by observing the collected charge at the output. Using this simulation program, one can observe the inefficient regions at not only on the surface of detector but at the depths of detector.
Hart, Stephanie M.; Silva, W. Ruchira
2017-01-01
Singlet fission is a spin-allowed process in which an excited singlet state evolves into two triplet states. We use femtosecond stimulated Raman spectroscopy, an ultrafast vibrational technique, to follow the molecular structural evolution during singlet fission in order to determine the mechanism of this process. In crystalline pentacene, we observe the formation of an intermediate characterized by pairs of excited state peaks that are red- and blue-shifted relative to the ground state features. We hypothesize that these features arise from the formation of cationic and anionic species due to partial transfer of electron density from one pentacene molecule to a neighboring molecule. These observations provide experimental evidence for the role of states with significant charge-transfer character which facilitate the singlet fission process in pentacene. Our work both provides new insight into the singlet fission mechanism in pentacene and demonstrates the utility of structurally-sensitive time-resolved spectroscopic techniques in monitoring ultrafast processes. PMID:29675170
Ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys
DEFF Research Database (Denmark)
Ruban, Andrei; Abrikosov, I. A.; Skriver, Hans Lomholt
1995-01-01
We have studied the ground-state properties of ordered, partially ordered, and random Cu-Au and Ni-Pt alloys at the stoichiometric 1/4, 1/2, and 3/4 compositions in the framework of the multisublattice single-site (SS) coherent potential approximation (CPA). Charge-transfer effects in the random ...... for the ordered alloys are in good agreement with experimental data. For all the alloys the calculated ordering energy and the equilibrium lattices parameters are found to be almost exact quadratic functions of the long-range-order parameter....... and the partially ordered alloys are included in the screened impurity model. The prefactor in the Madelung energy is determined by the requirement that the total energy obtained in direct SS CPA calculations should equal the total energy given by the Connolly-Williams expansion based on Green’s function...
Energy Technology Data Exchange (ETDEWEB)
Bijnens, Johan; Rössler, Thomas [Department of Astronomy and Theoretical Physics, Lund University,Sölvegatan 14A, SE 223-62 Lund (Sweden)
2015-11-16
We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique. Partial analytical results can be found in the appendices. Some examples of cases relevant to lattice QCD are studied numerically. Numerical programs for all results are available as part of the CHIRON package.
International Nuclear Information System (INIS)
Bijnens, Johan; Rössler, Thomas
2015-01-01
We present a calculation of the finite volume corrections to meson masses and decay constants in three flavour Partially Quenched Chiral Perturbation Theory (PQChPT) through two-loop order in the chiral expansion for the flavour-charged (or off-diagonal) pseudoscalar mesons. The analytical results are obtained for three sea quark flavours with one, two or three different masses. We reproduce the known infinite volume results and the finite volume results in the unquenched case. The calculation has been performed using the supersymmetric formulation of PQChPT as well as with a quark flow technique. Partial analytical results can be found in the appendices. Some examples of cases relevant to lattice QCD are studied numerically. Numerical programs for all results are available as part of the CHIRON package.
Charge Fluctuations of an Uncharged Black Hole
Schiffer, Marcelo
2016-01-01
In this paper we calculate charge fluctuations of a Schwarzschild black-hole of mass $M$ confined within a perfectly reflecting cavity of radius R in thermal equilibrium with various species of radiation and fermions . Charge conservation is constrained by a Lagrange multiplier (the chemical potential). Black hole charge fluctuations are expected owing to continuous absorption and emission of particles by the black hole. For black holes much more massive than $10^{16} g$ , these fluctuations ...
Charge Exchange in Low-Energy H, D + C4+ Collisions with Full Account of Electron Translation
Directory of Open Access Journals (Sweden)
N. Vaeck
2002-03-01
Full Text Available We report the application of the quantum approach, which takes full account of electron translation at low collisional energies, to the charge exchange process H, D + C4+ Ã¢Â†Â’ H+, D+ + C3+(3s; 3p; 3d. The partial and the total integral cross sections of the process are calculated in the energy range from 1 till 60 eV/amu. It is shown that the present results are independent from the upper integration limit for numerical solution of the coupled channel equations although nonadiabatic couplings remain nonzero up to infinity. The calculated partial and total cross sections are in agreement with the previous low-energy calculations and the available experimental data. It is shown that for low collisional energies the isotopic effect takes place. The observed effect is explained in terms of the nonadiabatic dynamics.
Workplace Charging. Charging Up University Campuses
Energy Technology Data Exchange (ETDEWEB)
Giles, Carrie [ICF International, Fairfax, VA (United States); Ryder, Carrie [ICF International, Fairfax, VA (United States); Lommele, Stephen [National Renewable Energy Lab. (NREL), Golden, CO (United States)
2016-03-01
This case study features the experiences of university partners in the U.S. Department of Energy's (DOE) Workplace Charging Challenge with the installation and management of plug-in electric vehicle (PEV) charging stations.
Electrostatic field and charge distribution in small charged dielectric droplets
Storozhev, V. B.
2004-08-01
The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm.
Electrostatic field and charge distribution in small charged dielectric droplets
International Nuclear Information System (INIS)
Storozhev, V.B.
2004-01-01
The charge distribution in small dielectric droplets is calculated on the basis of continuum medium approximation. There are considered charged liquid spherical droplets of methanol in the range of nanometer sizes. The problem is solved by the following way. We find the free energy of some ion in dielectric droplet, which is a function of distribution of other ions in the droplet. The probability of location of the ion in some element of volume in the droplet is a function of its free energy in this element of volume. The same approach can be applied to other ions in the droplet. The obtained charge distribution differs considerably from the surface distribution. The curve of the charge distribution in the droplet as a function of radius has maximum near the surface. Relative concentration of charges in the vicinity of the center of the droplet does not equal to zero, and it is the higher, the less is the total charge of the droplet. According to the estimates the model is applicable if the droplet radius is larger than 10 nm
International Nuclear Information System (INIS)
Scholtyssek, W.
1995-01-01
In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)
Charge ratio of muons from atmospheric neutrinos
Energy Technology Data Exchange (ETDEWEB)
Gaisser, T.K.; Stanev, Todor
2003-05-22
We calculate the intensities and angular distributions of positive and negative muons produced by atmospheric neutrinos. We comment on some sources of uncertainty in the charge ratio. We also draw attention to a potentially interesting signature of neutrino oscillations in the muon charge ratio, and we discuss the prospects for its observation (which are not quite within the reach of currently planned magnetized detectors)
Tokamak rotation and charge exchange
International Nuclear Information System (INIS)
Hazeltine, R.D.; Rowan, W.L.; Solano, E.R.; Valanju, P.M.
1991-01-01
In the absence of momentum input, tokamak toroidal rotation rates are typically small - no larger in particular than poloidal rotation - even when the radial electric field is strong, as near the plasma edge. This circumstance, contradicting conventional neoclassical theory, is commonly attributed to the rotation damping effect of charge exchange, although a detailed comparison between charge-exchange damping theory and experiment is apparently unavailable. Such a comparison is attempted here in the context of recent TEXT experiments, which compare rotation rates, both poloidal and toroidal, in helium and hydrogen discharges. The helium discharges provide useful data because they are nearly free of ion-neutral charge exchange; they have been found to rotate toroidally in reasonable agreement with neoclassical predictions. The hydrogen experiments show much smaller toroidal motion as usual. The theoretical calculation uses the full charge-exchange operator and assumes plateau collisionality, roughly consistent with the experimental conditions. The authors calculate the ion flow as a function of v cx /v c , where v cx is the charge exchange rate and v c the Coulomb collision frequency. The results are in reasonable accord with the observations. 1 ref
Quick spacecraft charging primer
International Nuclear Information System (INIS)
Larsen, Brian Arthur
2014-01-01
This is a presentation in PDF format which is a quick spacecraft charging primer, meant to be used for program training. It goes into detail about charging physics, RBSP examples, and how to identify charging.
International Nuclear Information System (INIS)
Gibbs, W.R.; Kaufmann, W.B.; Siegel, P.B.
1985-01-01
Calculations of pion single charge exchange using the PWIA and DWIA are presented. Emphasis is given to the effects of absorbtion and blocking. A microscopic calculation of the 0 0 excitation and low energy angular distribution is in excellent agreement with the data. A fixed nucleon multiple scattering calculation of the pion double charge exchange reaction is presented. Various valence neutron wave functions are used, and the contributions of different spatial orientations of the last two neutrons to the reaction are examined. The DCX cross section is found to be very sensitive to the inclusion of correlations in the two-neutron wave function. Satisfactory agreement with DCX data on 14 C can be obtained using a nucleonic picture of the nucleus
Coke from partially briquetted preheated coal mixtures
Energy Technology Data Exchange (ETDEWEB)
Belitskii, A.N.; Sklyar, M.G.; Toryanik, Eh.I.; Bronshtein, A.P.
1988-07-01
Analyzes effects of partial coal charge briquetting on coking and on quality of coke for metallurgy. Effects of mixing hot coal briquets on temperature and moisture of coal were investigated on an experimental scale in a coking plant. Coal with a moisture content of 12% was used. Coking mixture consisted of 30% briquets and 70% crushed coal. Fifteen minutes after briquet mixing with coal, the mean coal charge temperature increased to 100-105 C and moisture content was lower than 2-5%. Results of laboratory investigations were verified by tests on a commercial scale. Experiments showed briquetting of weakly caking or non-caking coal charge components to be an efficient way of preventing coke quality decline. Adding 15-20% briquets consisting of weakly caking coal did not influence coke quality. Mixing hot coal briquets reduced moisture content in crushed coal, increased its temperature and reduced coking time.
Charging in the environment of large spacecraft
International Nuclear Information System (INIS)
Lai, S.T.
1993-01-01
This paper discusses some potential problems of spacecraft charging as a result of interactions between a large spacecraft, such as the Space Station, and its environment. Induced electric field, due to VXB effect, may be important for large spacecraft at low earth orbits. Differential charging, due to different properties of surface materials, may be significant when the spacecraft is partly in sunshine and partly in shadow. Triple-root potential jump condition may occur because of differential charging. Sudden onset of severe differential charging may occur when an electron or ion beam is emitted from the spacecraft. The beam may partially return to the ''hot spots'' on the spacecraft. Wake effects, due to blocking of ambient ion trajectories, may result in an undesirable negative potential region in the vicinity of a large spacecraft. Outgassing and exhaust may form a significant spacecraft induced environment; ionization may occur. Spacecraft charging and discharging may affect the electronic components on board
Cosmology of a charged universe
International Nuclear Information System (INIS)
Barnes, A.
1979-01-01
The Proca generalization of electrodynamics admits the possibility that the universe could possess a net electric charge uniformly distributed throughout space, while possessing no electric field. A charged intergalactic (and intragalactic) medium of this kind could contain enough energy to be of cosmological importance. A general-relativistic model of cosmological expansion dominated by such a charged background has been calculated, and is consistent with present observational limits on the Hubble constant, the decleration parameter, and the age of the universe. However, if this cosmology applied at the present epoch, the very early expansion of the universe would have been much more rapid than in conventional ''big bang'' cosmologies, too rapid for cosmological nucleosynthesis or thermalization of the background radiation to have occurred. Hence, domination of the present expansion by background charge appears to be incompatible with the 3 K background and big-bang production of light elements. If the present background charge density were sufficiently small (but not strictly zero), expansion from the epoch of nucleosynthesis would proceed according to the conventional scenario, but the energy due to the background charge would have dominated at some earlier epoch. This last possibility leads to equality of pressure and energy density in the primordial universe, a condition of special significance in certain cosmological theories
Rebounding of a shaped-charge jet
Proskuryakov, E. V.; Sorokin, M. V.; Fomin, V. M.
2007-09-01
The phenomenon of rebounding of a shaped-charge jet from the armour surface with small angles between the jet axis and the target surface is considered. Rebounding angles as a function of jet velocity are obtained in experiments for a copper shaped-charge jet. An engineering calculation technique is developed. The results calculated with the use of this technique are in reasonable agreement with experimental data.
Hyperbolic partial differential equations
Witten, Matthew
1986-01-01
Hyperbolic Partial Differential Equations III is a refereed journal issue that explores the applications, theory, and/or applied methods related to hyperbolic partial differential equations, or problems arising out of hyperbolic partial differential equations, in any area of research. This journal issue is interested in all types of articles in terms of review, mini-monograph, standard study, or short communication. Some studies presented in this journal include discretization of ideal fluid dynamics in the Eulerian representation; a Riemann problem in gas dynamics with bifurcation; periodic M
Successful removable partial dentures.
Lynch, Christopher D
2012-03-01
Removable partial dentures (RPDs) remain a mainstay of prosthodontic care for partially dentate patients. Appropriately designed, they can restore masticatory efficiency, improve aesthetics and speech, and help secure overall oral health. However, challenges remain in providing such treatments, including maintaining adequate plaque control, achieving adequate retention, and facilitating patient tolerance. The aim of this paper is to review the successful provision of RPDs. Removable partial dentures are a successful form of treatment for replacing missing teeth, and can be successfully provided with appropriate design and fabrication concepts in mind.
Beginning partial differential equations
O'Neil, Peter V
2011-01-01
A rigorous, yet accessible, introduction to partial differential equations-updated in a valuable new edition Beginning Partial Differential Equations, Second Edition provides a comprehensive introduction to partial differential equations (PDEs) with a special focus on the significance of characteristics, solutions by Fourier series, integrals and transforms, properties and physical interpretations of solutions, and a transition to the modern function space approach to PDEs. With its breadth of coverage, this new edition continues to present a broad introduction to the field, while also addres
High energy particle detectors utilizing cryogenic charge storage
Energy Technology Data Exchange (ETDEWEB)
Coon, D; Engels, E Jr; Plants, D; Shepard, P F; Yang, Y [Pittsburgh Univ., PA (USA); Sopira, M; Papania, R [Westinghouse Research and Development Labs., Monroeville, PA (USA)
1984-09-15
The mechanism of cryogenic charge storage as a method of particle detection is reviewed. A description of a simple multielement strip detector operated in this mode is given, and partial results on its operating characteristics presented.
2016 International Conference on Charged Lepton Flavor Violation
Energy Technology Data Exchange (ETDEWEB)
Dukes, Edmond Craig
2017-12-04
Partial support for participation for students and postdocs who wished to attend to give poster presentations at the 2016 International Conference on Charged Lepton Flavor Violation (CLFV 2016) in Charlottesville, VA.
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard
2015-04-01
In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).
DEFF Research Database (Denmark)
McAllister, Iain Wilson; Crichton, George C.
2000-01-01
A physically valid theory of partial discharge (PD) transients is based upon the concept of the charge induced upon the detecting electrode by the PD. This induced charge consists of two components. One is associated with the actual space charge in the void, while the other is related to changes...
DEFF Research Database (Denmark)
McAllister, Iain Wilson; Crichton, G.C.
2005-01-01
The induced charge arising from a partial discharge consists of 2 components. One is associated with the actual space charge in the void. The other is related to changes in the polarization of the bulk dielectric. These changes are a direct consequence of the field produced by the space charge...
Partial knee replacement - slideshow
... page: //medlineplus.gov/ency/presentations/100225.htm Partial knee replacement - series—Normal anatomy To use the sharing ... A.M. Editorial team. Related MedlinePlus Health Topics Knee Replacement A.D.A.M., Inc. is accredited ...
Charge-exchange collisions of multiply charged ions with atoms
International Nuclear Information System (INIS)
Grozdanov, T.P.; Janev, R.K.
1978-01-01
The problem of electron transfer between neutral atoms and multiply charged ions is considered at low and medium energies. It is assumed that a large number of final states are available for the electron transition so that the electron-capture process is treated as a tunnel effect caused by the strong attractive Coulomb field of the multicharged ions. The electron transition probability is obtained in a closed form using the modified-comparison-equation method to solve the Schroedinger equation. An approximately linear dependence of the one-electron transfer cross section on the charge of multicharged ion is found. Cross-section calculations of a number of charge-exchange reactions are performed
Beginning partial differential equations
O'Neil, Peter V
2014-01-01
A broad introduction to PDEs with an emphasis on specialized topics and applications occurring in a variety of fields Featuring a thoroughly revised presentation of topics, Beginning Partial Differential Equations, Third Edition provides a challenging, yet accessible,combination of techniques, applications, and introductory theory on the subjectof partial differential equations. The new edition offers nonstandard coverageon material including Burger's equation, the telegraph equation, damped wavemotion, and the use of characteristics to solve nonhomogeneous problems. The Third Edition is or
Isegawa, Miho; Gao, Jiali; Truhlar, Donald G
2011-08-28
Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics
Threshold-Based Random Charging Scheme for Decentralized PEV Charging Operation in a Smart Grid.
Kwon, Ojin; Kim, Pilkee; Yoon, Yong-Jin
2016-12-26
Smart grids have been introduced to replace conventional power distribution systems without real time monitoring for accommodating the future market penetration of plug-in electric vehicles (PEVs). When a large number of PEVs require simultaneous battery charging, charging coordination techniques have become one of the most critical factors to optimize the PEV charging performance and the conventional distribution system. In this case, considerable computational complexity of a central controller and exchange of real time information among PEVs may occur. To alleviate these problems, a novel threshold-based random charging (TBRC) operation for a decentralized charging system is proposed. Using PEV charging thresholds and random access rates, the PEVs themselves can participate in the charging requests. As PEVs with a high battery state do not transmit the charging requests to the central controller, the complexity of the central controller decreases due to the reduction of the charging requests. In addition, both the charging threshold and the random access rate are statistically calculated based on the average of supply power of the PEV charging system that do not require a real time update. By using the proposed TBRC with a tolerable PEV charging degradation, a 51% reduction of the PEV charging requests is achieved.
Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I
2017-12-19
High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.
Central depression of nuclear charge density distribution
International Nuclear Information System (INIS)
Chu Yanyun; Ren Zhongzhou; Wang Zaijun; Dong Tiekuang
2010-01-01
The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of 46 Ar and 44 S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in 46 Ar and 44 S prefer to occupy the 1d 3/2 state rather than the 2s 1/2 state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of 46 Ar and 44 S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.
Coulomb interactions in charged fluids.
Vernizzi, Graziano; Guerrero-García, Guillermo Iván; de la Cruz, Monica Olvera
2011-07-01
The use of Ewald summation schemes for calculating long-range Coulomb interactions, originally applied to ionic crystalline solids, is a very common practice in molecular simulations of charged fluids at present. Such a choice imposes an artificial periodicity which is generally absent in the liquid state. In this paper we propose a simple analytical O(N(2)) method which is based on Gauss's law for computing exactly the Coulomb interaction between charged particles in a simulation box, when it is averaged over all possible orientations of a surrounding infinite lattice. This method mitigates the periodicity typical of crystalline systems and it is suitable for numerical studies of ionic liquids, charged molecular fluids, and colloidal systems with Monte Carlo and molecular dynamics simulations.
Large Modulation of Charge Carrier Mobility in Doped Nanoporous Organic Transistors
Energy Technology Data Exchange (ETDEWEB)
Zhang, Fengjiao [Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 600 S. Mathews Ave. Urbana IL 61801 USA; Dai, Xiaojuan [Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 P. R. China; Zhu, Weikun [Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 600 S. Mathews Ave. Urbana IL 61801 USA; Chung, Hyunjoong [Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 600 S. Mathews Ave. Urbana IL 61801 USA; Diao, Ying [Department of Chemical and Biomolecular Engineering, University of Illinois Urbana-Champaign, 600 S. Mathews Ave. Urbana IL 61801 USA
2017-05-10
Molecular doping of organic electronics has shown promise to sensitively modulate important device metrics. One critical challenge is the disruption of structure order upon doping of highly crystalline organic semiconductors, which significantly reduces the charge carrier mobility. This paper demonstrates a new method to achieve large modulation of charge carrier mobility via channel doping without disrupting the molecular ordering. Central to the method is the introduction of nanopores into the organic semiconductor thin films via a simple and robust templated meniscus-guided coating method. Using this method, the charge carrier mobility of C8-benzothieno[3,2-b]benzothiophene transistors is boosted by almost sevenfold. This paper further demonstrates enhanced electron transport by close to an order of magnitude in a diketopyrrolopyrrole-based donor–acceptor polymer. Combining spectroscopic measurements, density functional theory calculations, and electrical characterizations, the doping mechanism is identified as partial-charge-transfer induced trap filling. The nanopores serve to enhance the dopant/organic semiconductor charge transfer reaction by exposing the π-electrons to the pore wall.
International Nuclear Information System (INIS)
Geloni, Gianluca; Kocharyan, Vitali; Saldin, Evgeni
2017-04-01
It is generally accepted that in order to describe the dynamics of relativistic particles in the laboratory (lab) frame it is sufficient to take into account the relativistic dependence of the particle momenta on the velocity. This solution of the dynamics problem in the lab frame makes no reference to Lorentz transformations. For this reason they are not discussed in particle tracking calculations in accelerator and plasma physics. It is generally believed that the electrodynamics problem can be treated within the same ''single inertial frame'' description without reference to Lorentz transformations. In particular, in order to evaluate radiation fields arising from charged particles in motion we need to know their velocities and positions as a function of the lab frame time t. The relativistic motion of a particle in the lab frame is described by Newton's second law ''corrected'' for the relativistic dependence of momentum on velocity. It is assumed in all standard derivations that one can perform identification of the trajectories in the source part of the usual Maxwell's equations with the trajectories vector x(t) measured (or calculated by using the corrected Newton's second law) in the lab frame. This way of coupling fields and particles is considered since more than a century as the relativistically correct procedure.We argue that this procedure needs to be changed, and we demonstrate the following, completely counterintuitive statement: the results of conventional theory of radiation by relativistically moving charges are not consistent with the principle of relativity. In order to find the trajectory of a particle in the lab frame consistent with the usual Maxwell's equations, one needs to solve the dynamic equation inmanifestly covariant form by using the coordinate-independent proper time τ to parameterize the particle world-line in space-time. We show that there is a difference between ''true'' particle trajectory vector x(t) calculated or measured in
International Nuclear Information System (INIS)
Li, D.
1980-01-01
Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru
International Nuclear Information System (INIS)
Kiyono, Takeshi
1984-01-01
Purpose: To effectivity burn fuels and improve the economical performance in an inital charge reactor core of BWR type reactors or the likes. Constitution: In a reactor core constituted with a plurality of fuel assemblies which are to be partially replaced upon fuel replacement, the density of the fissionable materials and the moderator - fuel ratio of a fuel assembly is set corresponding to the period till that fuel assembly is replaced, in which the density of the nuclear fissionable materials is lowered and the moderator - fuel ratio is increased for the fuel assembly with a shorter period from the fueling to the fuel exchange and, while on the other hand, the density of the fissionable materials is increased and the moderator - fuel ratio is decreased for the fuel assembly with a longer period from the fueling to the replacement. Accordingly, since the moderator - fuel ratio is increased for the fuel assembly to be replaced in a shorter period, the neutrons moderating effect is increased to increase the reactivity. (Horiuchi, T.)
Review of Variable Generation Integration Charges
Energy Technology Data Exchange (ETDEWEB)
Porter, K.; Fink, S.; Buckley, M.; Rogers, J.; Hodge, B. M.
2013-03-01
The growth of wind and solar generation in the United States, and the expectation of continued growth of these technologies, dictates that the future power system will be operated in a somewhat different manner because of increased variability and uncertainty. A small number of balancing authorities have attempted to determine an 'integration cost' to account for these changes to their current operating practices. Some balancing authorities directly charge wind and solar generators for integration charges, whereas others add integration charges to projected costs of wind and solar in integrated resource plans or in competitive solicitations for generation. This report reviews the balancing authorities that have calculated variable generation integration charges and broadly compares and contrasts the methodologies they used to determine their specific integration charges. The report also profiles each balancing authority and how they derived wind and solar integration charges.
International Nuclear Information System (INIS)
Weill, J.; Tellier; Bonnemay; Craigne; Chareton; Di Falco
1969-02-01
After a definition of hybrid calculation (combination of analogue and digital calculation) with a distinction between series and parallel hybrid computing, and a description of a hybrid computer structure and of task sharing between computers, this course proposes a description of hybrid hardware used in Saclay and Cadarache computing centres, and of operations performed by these systems. The next part addresses issues related to programming languages and software. The fourth part describes how a problem is organised for its processing on these computers. Methods of hybrid analysis are then addressed: resolution of optimisation problems, of partial differential equations, and of integral equations by means of different methods (gradient, maximum principle, characteristics, functional approximation, time slicing, Monte Carlo, Neumann iteration, Fischer iteration)
Exergy of partially coherent thermal radiation
International Nuclear Information System (INIS)
Wijewardane, S.; Goswami, Yogi
2012-01-01
Exergy of electromagnetic radiation has been studied by a number of researchers for well over four decades in order to estimate the maximum conversion efficiencies of thermal radiation. As these researchers primarily dealt with solar and blackbody radiation, which have a low degree of coherence, they did not consider the partial coherence properties of thermal radiation. With the recent development of surface structures, which can emit radiation with high degree of coherence, the importance of considering the partial coherent properties in exergy calculation has become a necessity as the coherence properties directly influence the entropy of the wave field. Here in this paper we derive an expression for the exergy of quasi-monochromatic radiation using statistical thermodynamics and show that it is identical with the expressions derived using classical thermodynamics. We also present a method to calculate the entropy, thereby the exergy of partially coherent radiation using statistical thermodynamics and a method called matrix treatment of wave field. -- Highlights: ► Considered partial coherence of radiation for the first time to calculate exergy. ► The importance of this method is emphasized with energy conversion examples. ► Derived an expression for the exergy of radiation using statistical thermodynamics. ► Adopted a method to calculate intensity of statistically independent principle wave.
One-carrier free space charge motion under applied voltage
Energy Technology Data Exchange (ETDEWEB)
de ALMEIDA, L E.C.; FERREIRA, G F.L. [SAO PAULO UNIV., SAO CARLOS (BRAZIL). INSTITUTO DE FISICA E QUIMICA
1975-12-01
It is shown how to transform the system of partial differential equations, describing the free one-carrier space charge motion in solid dielectrics under a given applied voltage and while the charge distribution touches only one of the electrodes, into a first order ordinary differential equation from whose solution all the interesting quantities may be easily derived. It was found that some charge distributions can display current reversal.
Geometrical charged-particle optics
Rose, Harald
2012-01-01
This second edition is an extended version of the first edition of Geometrical Charged-Particle Optics. The updated reference monograph is intended as a guide for researchers and graduate students who are seeking a comprehensive treatment of the design of instruments and beam-guiding systems of charged particles and their propagation in electromagnetic fields. Wave aspects are included in this edition for explaining electron holography, the Aharanov-Bohm effect and the resolution of electron microscopes limited by diffraction. Several methods for calculating the electromagnetic field are presented and procedures are outlined for calculating the properties of systems with arbitrarily curved axis. Detailed methods are presented for designing and optimizing special components such as aberration correctors, spectrometers, energy filters monochromators, ion traps, electron mirrors and cathode lenses. In particular, the optics of rotationally symmetric lenses, quadrupoles, and systems composed of these elements are...
A Self Consistent Multiprocessor Space Charge Algorithm that is Almost Embarrassingly Parallel
International Nuclear Information System (INIS)
Nissen, Edward; Erdelyi, B.; Manikonda, S.L.
2012-01-01
We present a space charge code that is self consistent, massively parallelizeable, and requires very little communication between computer nodes; making the calculation almost embarrassingly parallel. This method is implemented in the code COSY Infinity where the differential algebras used in this code are important to the algorithm's proper functioning. The method works by calculating the self consistent space charge distribution using the statistical moments of the test particles, and converting them into polynomial series coefficients. These coefficients are combined with differential algebraic integrals to form the potential, and electric fields. The result is a map which contains the effects of space charge. This method allows for massive parallelization since its statistics based solver doesn't require any binning of particles, and only requires a vector containing the partial sums of the statistical moments for the different nodes to be passed. All other calculations are done independently. The resulting maps can be used to analyze the system using normal form analysis, as well as advance particles in numbers and at speeds that were previously impossible.
Partial differential equations
Evans, Lawrence C
2010-01-01
This text gives a comprehensive survey of modern techniques in the theoretical study of partial differential equations (PDEs) with particular emphasis on nonlinear equations. The exposition is divided into three parts: representation formulas for solutions; theory for linear partial differential equations; and theory for nonlinear partial differential equations. Included are complete treatments of the method of characteristics; energy methods within Sobolev spaces; regularity for second-order elliptic, parabolic, and hyperbolic equations; maximum principles; the multidimensional calculus of variations; viscosity solutions of Hamilton-Jacobi equations; shock waves and entropy criteria for conservation laws; and, much more.The author summarizes the relevant mathematics required to understand current research in PDEs, especially nonlinear PDEs. While he has reworked and simplified much of the classical theory (particularly the method of characteristics), he primarily emphasizes the modern interplay between funct...
Electron capture into excited states of multi-charged ions
International Nuclear Information System (INIS)
Dijkkamp, D.
1985-01-01
This thesis deals with charge exchange reactions in slow collisions of multi-charged ions with neutral atoms or molecules. These reactions proceed very efficiently via a curve crossing mechanism, which leads to preferential population of excited states of the ion. The subsequent decay of these states leads to the emission of characteristic radiation. From wavelength resolved measurements of the absolute intensity of this radiation, cross sections for selective population of the excited (n,l-) states of the ion were determined. In addition, for some systems the total capture cross section was measured directly by means of charge state analysis of the secondary projectile ions. The role of charge exchange processes in fusion plasmas and in astrophysical plasmas is indicated. An experimental set-up is described with emphasis on the Electron Cyclotron Resonance Ion Source that was used in the experiments. Results for collisions of C 6+ , N 6+ , O 6+ and Ne 6+ with He, H 2 and Ar are presented as well as for electron capture from Li atoms by C 4+ and He 2+ . The interaction of the iso-electronic sequence C 4+ , N 5+ , O 6+ with atomic hydrogen, molecular hydrogen and helium is studied. First results for partial and total cross sections in collisions of fully stripped carbon, nitrogen and oxygen ions with atomic hydrogen are presented. These data are of particular importance for applications in fusion diagnostics. The data indicate that calculations of both molecular and atomic orbital type yield correct results, if an extended basis set is used. (Auth.)
24 CFR 983.354 - Other fees and charges.
2010-04-01
... DEVELOPMENT PROJECT-BASED VOUCHER (PBV) PROGRAM Payment to Owner § 983.354 Other fees and charges. (a) Meals... require the tenant or family members to pay charges for meals or supportive services. Non-payment of such... services be included in the calculation of reasonable rent. Non-payment of such charges is grounds for...
Photoinduced ultrafast charge-order melting: Charge-order inversion and nonthermal effects
International Nuclear Information System (INIS)
Veenendaal, Michel van
2016-01-01
The effect of photoexcitation is studied for a system with checkerboard charge order induced by displacements of ligands around a metal site. The motion of the ligands is treated classically and the electronic charges are simplified to two-level molecular bond charges. The calculations are done for a checkerboard charge-ordered system with about 100 000 ligand oscillators coupled to a fixed-temperature bath. The initial photoexcitation is followed by a rapid decrease in the charge-order parameter within 50–100 femtoseconds while leaving the correlation length almost unchanged. Depending on the fluence, a complete melting of the charge order occurs in less than a picosecond. While for low fluences, the system returns to its original state, for full melting, it recovers to its broken-symmetry state leading to an inversion of the charge order. Finally, for small long-range interactions, recovery can be slow due to domain formation.
Optimization of partial search
International Nuclear Information System (INIS)
Korepin, Vladimir E
2005-01-01
A quantum Grover search algorithm can find a target item in a database faster than any classical algorithm. One can trade accuracy for speed and find a part of the database (a block) containing the target item even faster; this is partial search. A partial search algorithm was recently suggested by Grover and Radhakrishnan. Here we optimize it. Efficiency of the search algorithm is measured by the number of queries to the oracle. The author suggests a new version of the Grover-Radhakrishnan algorithm which uses a minimal number of such queries. The algorithm can run on the same hardware that is used for the usual Grover algorithm. (letter to the editor)
Water Filtration through Homogeneous Granulated Charge
Directory of Open Access Journals (Sweden)
A. M. Krautsou
2005-01-01
Full Text Available General relationship for calculation of water filtration through homogeneous granulated charge has been obtained. The obtained relationship has been compared with experimental data. Discrepancies between calculated and experimental values do not exceed 6 % throughout the entire investigated range.
International Nuclear Information System (INIS)
Petersen, K.E.
1986-03-01
Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)
McCarty, George
1982-01-01
How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...
Energy Technology Data Exchange (ETDEWEB)
Zurhelle, Alexander F.; Souza, Roger A. de [Institute of Physical Chemistry, RWTH Aachen University (Germany); Tong, Xiaorui; Mebane, David S. [Department of Mechanical and Aerospace Engineering, West Virginia University, Morgantown, WV (United States); Klein, Andreas [Institute of Materials Science, TU Darmstadt (Germany)
2017-11-13
A space-charge theory applicable to concentrated solid solutions (Poisson-Cahn theory) was applied to describe quantitatively as a function of temperature and oxygen partial pressure published data obtained by in situ X-ray photoelectron spectroscopy (XPS) for the concentration of Ce{sup 3+} (the reactive species) at the surface of the oxide catalyst Ce{sub 0.8}Sm{sub 0.2}O{sub 1.9}. In contrast to previous theoretical treatments, these calculations clearly indicate that the surface is positively charged and compensated by an attendant negative space-charge zone. The high space-charge potential that develops at the surface (>0.8 V) is demonstrated to be hardly detectable by XPS measurements because of the short extent of the space-charge layer. This approach emphasizes the need to take into account defect interactions and to allow deviations from local charge neutrality when considering the surfaces of oxide catalysts. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
Auxiliary partial liver transplantation
C.B. Reuvers (Cornelis Bastiaan)
1986-01-01
textabstractIn this thesis studies on auxiliary partial liver transplantation in the dog and the pig are reported. The motive to perform this study was the fact that patients with acute hepatic failure or end-stage chronic liver disease are often considered to form too great a risk for successful
DEFF Research Database (Denmark)
Andersen, Marie Louise Max; Hougaard, Philip; Pörksen, Sven
2014-01-01
OBJECTIVE: To validate the partial remission (PR) definition based on insulin dose-adjusted HbA1c (IDAA1c). SUBJECTS AND METHODS: The IDAA1c was developed using data in 251 children from the European Hvidoere cohort. For validation, 129 children from a Danish cohort were followed from the onset...
Fundamental partial compositeness
DEFF Research Database (Denmark)
Sannino, Francesco; Strumia, Alessandro; Tesi, Andrea
2016-01-01
We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Unde...
Fernandez, R.; Deveaux, V.
2010-01-01
We provide a formal definition and study the basic properties of partially ordered chains (POC). These systems were proposed to model textures in image processing and to represent independence relations between random variables in statistics (in the later case they are known as Bayesian networks).
Partially Hidden Markov Models
DEFF Research Database (Denmark)
Forchhammer, Søren Otto; Rissanen, Jorma
1996-01-01
Partially Hidden Markov Models (PHMM) are introduced. They differ from the ordinary HMM's in that both the transition probabilities of the hidden states and the output probabilities are conditioned on past observations. As an illustration they are applied to black and white image compression where...
W. van der Hoek (Wiebe); J.O.M. Jaspars; E. Thijsse
1995-01-01
textabstractWe propose an epistemic logic in which knowledge is fully introspective and implies truth, although truth need not imply epistemic possibility. The logic is presented in sequential format and is interpreted in a natural class of partial models, called balloon models. We examine the
DEFF Research Database (Denmark)
Petersen, Kurt Erling
1986-01-01
Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...
Algebraic partial Boolean algebras
International Nuclear Information System (INIS)
Smith, Derek
2003-01-01
Partial Boolean algebras, first studied by Kochen and Specker in the 1960s, provide the structure for Bell-Kochen-Specker theorems which deny the existence of non-contextual hidden variable theories. In this paper, we study partial Boolean algebras which are 'algebraic' in the sense that their elements have coordinates in an algebraic number field. Several of these algebras have been discussed recently in a debate on the validity of Bell-Kochen-Specker theorems in the context of finite precision measurements. The main result of this paper is that every algebraic finitely-generated partial Boolean algebra B(T) is finite when the underlying space H is three-dimensional, answering a question of Kochen and showing that Conway and Kochen's infinite algebraic partial Boolean algebra has minimum dimension. This result contrasts the existence of an infinite (non-algebraic) B(T) generated by eight elements in an abstract orthomodular lattice of height 3. We then initiate a study of higher-dimensional algebraic partial Boolean algebras. First, we describe a restriction on the determinants of the elements of B(T) that are generated by a given set T. We then show that when the generating set T consists of the rays spanning the minimal vectors in a real irreducible root lattice, B(T) is infinite just if that root lattice has an A 5 sublattice. Finally, we characterize the rays of B(T) when T consists of the rays spanning the minimal vectors of the root lattice E 8
International Nuclear Information System (INIS)
Blanco, Elena; Ruso, Juan M.; Prieto, Gerardo; Sarmiento, Felix
2005-01-01
Density and ultrasound measurements of sodium heptafluorobutyrate in aqueous solutions at T = (283.15, 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15) K have been obtained. From these results partial molar volumes and isentropic partial molar adiabatic compressibilities were calculated. Deviations from the Debye-Hueckel limiting law provide evidence for limited association at lower concentrations. The change of the partial molar volume and isentropic partial molar adiabatic compressibility upon aggregation was calculated. Variations of the change of partial molar volumes and isentropic partial molar adiabatic compressibility upon aggregation are discussed in terms of temperature
Energy Technology Data Exchange (ETDEWEB)
Blanco, Elena [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Ruso, Juan M. [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)]. E-mail: faruso@usc.es; Prieto, Gerardo [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain); Sarmiento, Felix [Group of Biophysics and Interfaces, Department of Applied Physics, Faculty of Physics, University of Santiago de Compostela, E-15782 Santiago de Compostela (Spain)
2005-12-15
Density and ultrasound measurements of sodium heptafluorobutyrate in aqueous solutions at T = (283.15, 288.15, 293.15, 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15) K have been obtained. From these results partial molar volumes and isentropic partial molar adiabatic compressibilities were calculated. Deviations from the Debye-Hueckel limiting law provide evidence for limited association at lower concentrations. The change of the partial molar volume and isentropic partial molar adiabatic compressibility upon aggregation was calculated. Variations of the change of partial molar volumes and isentropic partial molar adiabatic compressibility upon aggregation are discussed in terms of temperature.
Partially coherent isodiffracting pulsed beams
Koivurova, Matias; Ding, Chaoliang; Turunen, Jari; Pan, Liuzhan
2018-02-01
We investigate a class of isodiffracting pulsed beams, which are superpositions of transverse modes supported by spherical-mirror laser resonators. By employing modal weights that, for stationary light, produce a Gaussian Schell-model beam, we extend this standard model to pulsed beams. We first construct the two-frequency cross-spectral density function that characterizes the spatial coherence in the space-frequency domain. By assuming a power-exponential spectral profile, we then employ the generalized Wiener-Khintchine theorem for nonstationary light to derive the two-time mutual coherence function that describes the space-time coherence of the ensuing beams. The isodiffracting nature of the laser resonator modes permits all (paraxial-domain) calculations at any propagation distance to be performed analytically. Significant spatiotemporal coupling is revealed in subcycle, single-cycle, and few-cycle domains, where the partial spatial coherence also leads to reduced temporal coherence even though full spectral coherence is assumed.
Metastable states of plasma particles close to a charged surface
Energy Technology Data Exchange (ETDEWEB)
Shavlov, A. V., E-mail: shavlov@ikz.ru [The Institute of the Earth Cryosphere, RAS Siberian branch, 625000, P.O. 1230, Tyumen (Russian Federation); Tyumen State Oil and Gas University, 38, Volodarskogo St., 625000, Tyumen (Russian Federation); Dzhumandzhi, V. A. [The Institute of the Earth Cryosphere, RAS Siberian branch, 625000, P.O. 1230, Tyumen (Russian Federation)
2015-09-15
The free energy of the plasma particles and the charged surface that form an electroneutral system is calculated on the basis of the Poisson-Boltzmann equation. It is shown that, owing to correlation of light plasma particles near the charged surface and close to heavy particles of high charge, there can be metastable states in plasma. The corresponding phase charts of metastable states of the separate components of plasma, and plasma as a whole, are constructed. These charts depend on temperature, the charge magnitude, the size of the particles, and the share of the charge of the light carriers out of the total charge of the plasma particles.
Tsintsadze, Nodar L.; Tsintsadze, Levan N.
2008-01-01
A general derivation of the charging equation of a dust grain is presented, and indicated where and when it can be used. A problem of linear fluctuations of charges on the surface of the dust grain is discussed.
Energy Technology Data Exchange (ETDEWEB)
Peterson, David; Stofleth, Jerome H.; Saul, Venner W.
2017-07-11
Linear shaped charges are described herein. In a general embodiment, the linear shaped charge has an explosive with an elongated arrowhead-shaped profile. The linear shaped charge also has and an elongated v-shaped liner that is inset into a recess of the explosive. Another linear shaped charge includes an explosive that is shaped as a star-shaped prism. Liners are inset into crevices of the explosive, where the explosive acts as a tamper.
Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.
Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim
2014-07-08
Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.
Bactericidal activity of partially oxidized nanodiamonds.
Wehling, Julia; Dringen, Ralf; Zare, Richard N; Maas, Michael; Rezwan, Kurosch
2014-06-24
Nanodiamonds are a class of carbon-based nanoparticles that are rapidly gaining attention, particularly for biomedical applications, i.e., as drug carriers, for bioimaging, or as implant coatings. Nanodiamonds have generally been considered biocompatible with a broad variety of eukaryotic cells. We show that, depending on their surface composition, nanodiamonds kill Gram-positive and -negative bacteria rapidly and efficiently. We investigated six different types of nanodiamonds exhibiting diverse oxygen-containing surface groups that were created using standard pretreatment methods for forming nanodiamond dispersions. Our experiments suggest that the antibacterial activity of nanodiamond is linked to the presence of partially oxidized and negatively charged surfaces, specifically those containing acid anhydride groups. Furthermore, proteins were found to control the bactericidal properties of nanodiamonds by covering these surface groups, which explains the previously reported biocompatibility of nanodiamonds. Our findings describe the discovery of an exciting property of partially oxidized nanodiamonds as a potent antibacterial agent.
International Nuclear Information System (INIS)
Kim, B.R.
1976-01-01
Schwinger's conjecture that the color degree of freedom of a quark is equivalent to its degree of freedom of taking different magnetic charges provides a plausible motivation for extending color to leptons. Leptons are just quarks with zero magnetic charges. It is shown that baryon number and lepton number can be replaced by fermion number and magnetic charge
The charge imbalance in ultracold plasmas
International Nuclear Information System (INIS)
Chen, Tianxing; Lu, Ronghua; Guo, Li; Han, Shensheng
2016-01-01
Ultracold plasmas are regarded as quasineutral but not strictly neutral. The results of charge imbalance in the expansion of ultracold plasmas are reported. The calculations are performed by a full molecular-dynamics simulation. The details of the electron velocity distributions are calculated without the assumption of electron global thermal equilibrium and Boltzmann distribution. Spontaneous evolutions of the charge imbalance from the initial states with perfect neutrality are given in the simulations. The expansion of outer plasma slows down with the charge imbalance. The influences of plasma size and parameters on the charge imbalance are discussed. The radial profiles of electron temperature are given for the first time, and the self-similar expansion can still occur even if there is no global thermal equilibrium. The electron disorder induced heating is also found in the simulation.
The charge imbalance in ultracold plasmas
Energy Technology Data Exchange (ETDEWEB)
Chen, Tianxing; Lu, Ronghua, E-mail: lurh@siom.ac.cn; Guo, Li; Han, Shensheng [Key Laboratory for Quantum Optics and Center for Cold Atom Physics, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800 (China)
2016-09-15
Ultracold plasmas are regarded as quasineutral but not strictly neutral. The results of charge imbalance in the expansion of ultracold plasmas are reported. The calculations are performed by a full molecular-dynamics simulation. The details of the electron velocity distributions are calculated without the assumption of electron global thermal equilibrium and Boltzmann distribution. Spontaneous evolutions of the charge imbalance from the initial states with perfect neutrality are given in the simulations. The expansion of outer plasma slows down with the charge imbalance. The influences of plasma size and parameters on the charge imbalance are discussed. The radial profiles of electron temperature are given for the first time, and the self-similar expansion can still occur even if there is no global thermal equilibrium. The electron disorder induced heating is also found in the simulation.
Partially composite Higgs models
DEFF Research Database (Denmark)
Alanne, Tommi; Buarque Franzosi, Diogo; Frandsen, Mads T.
2018-01-01
We study the phenomenology of partially composite-Higgs models where electroweak symmetry breaking is dynamically induced, and the Higgs is a mixture of a composite and an elementary state. The models considered have explicit realizations in terms of gauge-Yukawa theories with new strongly...... interacting fermions coupled to elementary scalars and allow for a very SM-like Higgs state. We study constraints on their parameter spaces from vacuum stability and perturbativity as well as from LHC results and find that requiring vacuum stability up to the compositeness scale already imposes relevant...... constraints. A small part of parameter space around the classically conformal limit is stable up to the Planck scale. This is however already strongly disfavored by LHC results. in different limits, the models realize both (partially) composite-Higgs and (bosonic) technicolor models and a dynamical extension...
Heavy charged particle therapy
International Nuclear Information System (INIS)
Mizoe, Jun-etsu
1995-01-01
A pilot study of heavy charged particles with heavy ion medical accelerator in Chiba (HIMAC) for advanced H and N cancer has been carried out from June 1994 at National Institute of Radiological Sciences (NIRS). As of the beginning of August 1994, three patients were treated by 290 MeV carbon ions. The patients had adenocarcinoma of the cheek mucosa, squamous cell carcinoma of the ethmoid sinus and adenoid cystic carcinoma of the sublingual gland. Patients were immobilized by individual head coach and thermosplint facial shell. Individual collimators and bolus were also prepared for each ports. Dose fractionation for the initial pilot study group was 16.2 GyE/18 fractions/6 weeks, which would be equivalent to standard fractionation of 60.0 Gy/30 fractions/6 weeks with photons. This dose fractionation was considered to be 20% lesser than 75 GyE/37.5 fractions/7.5 weeks, which is estimated to be maximum tolerance dose for advanced H and N cancers. HIMAC worked well and there was no major trouble causing any treatment delay. Acute skin reactions of 3 patients were 2 cases of bright erythema with patchy moist desquamation and one of dull erythema, which were evaluated as equivalent reaction with irradiated dose. Acute mucosa reactions appeared to have lesser reaction than predicted mucositis. Tumor reactions of three patients were partial reaction (PR) at the end of treatment and nearly complete remission (CR) after 6 months of treatment. From October 1994, we started to treat patients with advanced H and N cancer with 10% high dose than previous dose. And new candidates of pilot study with non small cell lung cancer, brain tumor and carcinoma of the tongue were entered into pilot study. At the end of February 1995, a total of 21 patients were treated by carbon ions. (J.P.N.)
Hennessy, M J; Binnie, C D
2000-01-01
To establish the incidence and symptoms of partial seizures in a cohort of patients investigated on account of known sensitivity to intermittent photic stimulation and/or precipitation of seizures by environmental visual stimuli such as television (TV) screens or computer monitors. We report 43 consecutive patients with epilepsy, who had exhibited a significant EEG photoparoxysmal response or who had seizures precipitated by environmental visual stimuli and underwent detailed assessment of their photosensitivity in the EEG laboratory, during which all were questioned concerning their ictal symptoms. All patients were considered on clinical grounds to have an idiopathic epilepsy syndrome. Twenty-eight (65%) patients reported visually precipitated attacks occurring initially with maintained consciousness, in some instances evolving to a period of confusion or to a secondarily generalized seizure. Visual symptoms were most commonly reported and included positive symptoms such as coloured circles or spots, but also blindness and subjective symptoms such as "eyes going funny." Other symptoms described included nonspecific cephalic sensations, deja-vu, auditory hallucinations, nausea, and vomiting. No patient reported any clear spontaneous partial seizures, and there were no grounds for supposing that any had partial epilepsy excepting the ictal phenomenology of some or all of the visually induced attacks. These findings provide clinical support for the physiological studies that indicate that the trigger mechanism for human photosensitivity involves binocularly innervated cells located in the visual cortex. Thus the visual cortex is the seat of the primary epileptogenic process, and the photically triggered discharges and seizures may be regarded as partial with secondary generalization.
Arthroscopic partial medial meniscectomy
Directory of Open Access Journals (Sweden)
Dašić Žarko
2011-01-01
Full Text Available Background/Aim. Meniscal injuries are common in professional or recreational sports as well as in daily activities. If meniscal lesions lead to physical impairment they usually require surgical treatment. Arthroscopic treatment of meniscal injuries is one of the most often performed orthopedic operative procedures. Methods. The study analyzed the results of arthroscopic partial medial meniscectomy in 213 patients in a 24-month period, from 2006, to 2008. Results. In our series of arthroscopically treated medial meniscus tears we noted 78 (36.62% vertical complete bucket handle lesions, 19 (8.92% vertical incomplete lesions, 18 (8.45% longitudinal tears, 35 (16.43% oblique tears, 18 (8.45% complex degenerative lesions, 17 (7.98% radial lesions and 28 (13.14% horisontal lesions. Mean preoperative International Knee Documentation Committee (IKDC score was 49.81%, 1 month after the arthroscopic partial medial meniscectomy the mean IKDC score was 84.08%, and 6 months after mean IKDC score was 90.36%. Six months after the procedure 197 (92.49% of patients had good or excellent subjective postoperative clinical outcomes, while 14 (6.57% patients subjectively did not notice a significant improvement after the intervention, and 2 (0.93% patients had no subjective improvement after the partial medial meniscectomy at all. Conclusion. Arthroscopic partial medial meniscetomy is minimally invasive diagnostic and therapeutic procedure and in well selected cases is a method of choice for treatment of medial meniscus injuries when repair techniques are not a viable option. It has small rate of complications, low morbidity and fast rehabilitation.
Assay of partially purified glutamate dehydrogenase isolated from ...
African Journals Online (AJOL)
Glutamate dehydrogenase (E C 1.4.1.1) isolated from the seeds of asparagus beans was partially purified to a factor of 22 by dialysis after fractional precipitation with solid ammonium sulphate at 40 and 60% saturation. A specific activity of 11.78μmol min-1 mg-1 protein was calculated for the partially purified enzyme when ...
Hierarchical partial order ranking
International Nuclear Information System (INIS)
Carlsen, Lars
2008-01-01
Assessing the potential impact on environmental and human health from the production and use of chemicals or from polluted sites involves a multi-criteria evaluation scheme. A priori several parameters are to address, e.g., production tonnage, specific release scenarios, geographical and site-specific factors in addition to various substance dependent parameters. Further socio-economic factors may be taken into consideration. The number of parameters to be included may well appear to be prohibitive for developing a sensible model. The study introduces hierarchical partial order ranking (HPOR) that remedies this problem. By HPOR the original parameters are initially grouped based on their mutual connection and a set of meta-descriptors is derived representing the ranking corresponding to the single groups of descriptors, respectively. A second partial order ranking is carried out based on the meta-descriptors, the final ranking being disclosed though average ranks. An illustrative example on the prioritisation of polluted sites is given. - Hierarchical partial order ranking of polluted sites has been developed for prioritization based on a large number of parameters
Droplet-model predictions of charge moments
International Nuclear Information System (INIS)
Myers, W.D.
1982-04-01
The Droplet Model expressions for calculating various moments of the nuclear charge distribution are given. There are contributions to the moments from the size and shape of the system, from the internal redistribution induced by the Coulomb repulsion, and from the diffuseness of the surface. A case is made for the use of diffuse charge distributions generated by convolution as an alternative to Fermi-functions
Fuel and combustion stratification study of Partially Premixed Combustion
Izadi Najafabadi, M.; Dam, N.; Somers, B.; Johansson, B.
2016-01-01
Relatively high levels of stratification is one of the main advantages of Partially Premixed Combustion (PPC) over the Homogeneous Charge Compression Ignition (HCCI) concept. Fuel stratification smoothens heat release and improves controllability of this kind of combustion. However, the lack of a
Ferrario, M.; Palumbo, L.
2014-12-19
The space charge forces are those generated directly by the charge distribution, with the inclusion of the image charges and currents due to the interaction of the beam with a perfectly conducting smooth pipe. Space charge forces are responsible for several unwanted phenomena related to beam dynamics, such as energy loss, shift of the synchronous phase and frequency , shift of the betatron frequencies, and instabilities. We will discuss in this lecture the main feature of space charge effects in high-energy storage rings as well as in low-energy linacs and transport lines.
International Nuclear Information System (INIS)
Hagen, R.D.
1975-01-01
A device for detecting the emission of charged particles from a specimen is described. The specimen is placed within an accumulator means which statically accumulates any charged particles emitted from the specimen. The accumulator means is pivotally positioned between a first capacitor plate having a positive electrical charge and a second capacitor plate having a negative electrical charge. The accumulator means is attracted to one capacitor plate and repelled from the other capacitor plate by an amount proportional to the amount and intensity of charged particles emitted by the specimen. (auth)
Charge-imbalance fluctuations in superconductors
International Nuclear Information System (INIS)
Lemberger, T.R.
1981-01-01
We calculate that the mean-square amplitude of the fluctuations of the condensate chemical potential μ/sub s/ due to charge-imbalance fluctuations in the limit Δ/k/sub B/T 2 > = 2(k/sub B/T) 2 /πdeltaΩN(0) in a volume Ω of superconductor. We relate these fluctuations via Nyquist's theorem to measured values of the contribution of self-injected charge imbalance to the dc resistance of SIN tunnel junctions. In this relation the dynamic charge-imbalance relaxation rate is 1/tau/sub E/, the electron-phonon scattering rate
Energy Technology Data Exchange (ETDEWEB)
Geloni, Gianluca [European XFEL GmbH, Hamburg (Germany); Kocharyan, Vitali; Saldin, Evgeni [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
2017-04-15
It is generally accepted that in order to describe the dynamics of relativistic particles in the laboratory (lab) frame it is sufficient to take into account the relativistic dependence of the particle momenta on the velocity. This solution of the dynamics problem in the lab frame makes no reference to Lorentz transformations. For this reason they are not discussed in particle tracking calculations in accelerator and plasma physics. It is generally believed that the electrodynamics problem can be treated within the same ''single inertial frame'' description without reference to Lorentz transformations. In particular, in order to evaluate radiation fields arising from charged particles in motion we need to know their velocities and positions as a function of the lab frame time t. The relativistic motion of a particle in the lab frame is described by Newton's second law ''corrected'' for the relativistic dependence of momentum on velocity. It is assumed in all standard derivations that one can perform identification of the trajectories in the source part of the usual Maxwell's equations with the trajectories vector x(t) measured (or calculated by using the corrected Newton's second law) in the lab frame. This way of coupling fields and particles is considered since more than a century as the relativistically correct procedure.We argue that this procedure needs to be changed, and we demonstrate the following, completely counterintuitive statement: the results of conventional theory of radiation by relativistically moving charges are not consistent with the principle of relativity. In order to find the trajectory of a particle in the lab frame consistent with the usual Maxwell's equations, one needs to solve the dynamic equation inmanifestly covariant form by using the coordinate-independent proper time τ to parameterize the particle world-line in space-time. We show that there is a difference between &apos
Calculation of charge-state ratios for satellite Tor I
Summers, D.; Siscoe, G. L.
1985-01-01
The diffusion of ions in a satellite plasma torus is presently modeled in terms of a one-dimensional random walk in which the particle source is at 0, the particle sink is at an N value that is an integer greater than 2, and the scale size of the diffusion cell is unity. The probability distribution function of the number of steps to exit for an ion is obtained and used in a model which incorporates ionization by electron impact to derive steady state expressions for the ratio of doubly to singly ionized ions, as well as the total number of ions in the torus. The results thus obtained are applied to the torus of the Jovian satellite Io, in order to predict mean residence times for sulfur and oxygen ions.
Electronic structure of fractionally nuclear charged atoms
International Nuclear Information System (INIS)
Pavao, Antonio C.; Bastos, Cristiano C.; Ferreira, Joacy V.
2008-01-01
Different properties of quark chemistry are studied by performing accurate ab initio Hartree- Fock calculations on fractionally nuclear charged atoms. Ground and first excited states of sodium atoms with quarks attached to the nucleus are obtained using CI calculations. It is suggested that the sodium 2 P -> 2 S electronic transition can be used as a guide in searching for unconfined quarks. Also, the variation of the binding electronic energy with nuclear charge in the isoelectronic series of fractionally nuclear charged atoms A ±2/3 and A ±1/3 (A = H, Li, Na, P and Ca) is analyzed. The present calculations suggest that unconfined colored particles have large appetite for heavy nuclei and that quark-antiquark pairs could be stabilized in presence of the atomic matter. (author)
Izadi Najafabadi, Mohammad; Somers, Bart; Johansson, Bengt; Dam, Nico
2017-01-01
A relatively high level of stratification (qualitatively: lack of homogeneity) is one of the main advantages of partially premixed combustion over the homogeneous charge compression ignition concept. Stratification can smooth the heat release rate
Pair breaking and charge relaxation in superconductors
International Nuclear Information System (INIS)
Nielson, J.B.; Pethick, C.J.; Rammer, J.; Smith, H.
1982-01-01
We present a general formalism based on the quasiclassical Green's function for calculating charge imbalance in nonequilibrium superconductors. Our discussion is sufficiently general that it applies at arbitrary temperatures, and under conditions when the width of quasiparticle states are appreciable due to pair breaking processes, and when strong coupling effects are significant. As a first application we demonstrate in detail how in the limit of smallpair breaking and for a weak coupling superconductor the collision term in the formalism reduces to the one in the quasiparticle Boltzmann equation. We next treat the case of charge imbalance generated by tunnel injection, with pair breaking by phonons and magnetic impurities. Over the range of temperatures investigated exerimentally to date, the calculated charge imbalance is rather close to that evaluated using the Boltzmann equation, even if pair braeking is so strong as almost to destroy superconductivity. Finally we consider charge imbalance generated by the combined influence of a supercurrent and a temperature gradient. We give calculations for a dirty superconductor with scattering by phonons as the pair breaking mechanism, and the results give a reasonable account of the experimental data of Clarke, Fjordboge, and Lindelof. We carry out calculations for the case of impurity scattering along which are valid not only in the clean and dirty limits, but also for intermediate situations. These enable us to see how the large contribution to the charge imbalance found for energies close to the gap edge in the clean case is reduced with increasing impurity scattering
Partially ordered algebraic systems
Fuchs, Laszlo
2011-01-01
Originally published in an important series of books on pure and applied mathematics, this monograph by a distinguished mathematician explores a high-level area in algebra. It constitutes the first systematic summary of research concerning partially ordered groups, semigroups, rings, and fields. The self-contained treatment features numerous problems, complete proofs, a detailed bibliography, and indexes. It presumes some knowledge of abstract algebra, providing necessary background and references where appropriate. This inexpensive edition of a hard-to-find systematic survey will fill a gap i
International Nuclear Information System (INIS)
Sprung, D.W.L.
1975-01-01
This paper is a brief review of those aspects of the effective interaction problem that can be grouped under the heading of infinite partial summations of the perturbation series. After a brief mention of the classic examples of infinite summations, the author turns to the effective interaction problem for two extra core particles. Their direct interaction is summed to produce the G matrix, while their indirect interaction through the core is summed in a variety of ways under the heading of core polarization. (orig./WL) [de
Chen, Herman Z. Q.; Kitaev, Sergey; Mütze, Torsten; Sun, Brian Y.
2016-01-01
A universal word for a finite alphabet $A$ and some integer $n\\geq 1$ is a word over $A$ such that every word in $A^n$ appears exactly once as a subword (cyclically or linearly). It is well-known and easy to prove that universal words exist for any $A$ and $n$. In this work we initiate the systematic study of universal partial words. These are words that in addition to the letters from $A$ may contain an arbitrary number of occurrences of a special `joker' symbol $\\Diamond\
Partial differential equations
Agranovich, M S
2002-01-01
Mark Vishik's Partial Differential Equations seminar held at Moscow State University was one of the world's leading seminars in PDEs for over 40 years. This book celebrates Vishik's eightieth birthday. It comprises new results and survey papers written by many renowned specialists who actively participated over the years in Vishik's seminars. Contributions include original developments and methods in PDEs and related fields, such as mathematical physics, tomography, and symplectic geometry. Papers discuss linear and nonlinear equations, particularly linear elliptic problems in angles and gener
Partial differential equations
Levine, Harold
1997-01-01
The subject matter, partial differential equations (PDEs), has a long history (dating from the 18th century) and an active contemporary phase. An early phase (with a separate focus on taut string vibrations and heat flow through solid bodies) stimulated developments of great importance for mathematical analysis, such as a wider concept of functions and integration and the existence of trigonometric or Fourier series representations. The direct relevance of PDEs to all manner of mathematical, physical and technical problems continues. This book presents a reasonably broad introductory account of the subject, with due regard for analytical detail, applications and historical matters.
Partial differential equations
Sloan, D; Süli, E
2001-01-01
/homepage/sac/cam/na2000/index.html7-Volume Set now available at special set price ! Over the second half of the 20th century the subject area loosely referred to as numerical analysis of partial differential equations (PDEs) has undergone unprecedented development. At its practical end, the vigorous growth and steady diversification of the field were stimulated by the demand for accurate and reliable tools for computational modelling in physical sciences and engineering, and by the rapid development of computer hardware and architecture. At the more theoretical end, the analytical insight in
Elliptic partial differential equations
Han, Qing
2011-01-01
Elliptic Partial Differential Equations by Qing Han and FangHua Lin is one of the best textbooks I know. It is the perfect introduction to PDE. In 150 pages or so it covers an amazing amount of wonderful and extraordinary useful material. I have used it as a textbook at both graduate and undergraduate levels which is possible since it only requires very little background material yet it covers an enormous amount of material. In my opinion it is a must read for all interested in analysis and geometry, and for all of my own PhD students it is indeed just that. I cannot say enough good things abo
DEFF Research Database (Denmark)
Darkner, Sune; Sporring, Jon
2011-01-01
Mutual Information (MI) and normalized mutual information (NMI) are popular choices as similarity measure for multimodal image registration. Presently, one of two approaches is often used for estimating these measures: The Parzen Window (PW) and the Generalized Partial Volume (GPV). Their theoret...... of view as well as w.r.t. computational complexity. Finally, we present algorithms for both approaches for NMI which is comparable in speed to Sum of Squared Differences (SSD), and we illustrate the differences between PW and GPV on a number of registration examples....
Absolute partial photoionization cross sections of ethylene
Grimm, F. A.; Whitley, T. A.; Keller, P. R.; Taylor, J. W.
1991-07-01
Absolute partial photoionization cross sections for ionization out of the first four valence orbitals to the X 2B 3u, A 2B 3g, B 2A g and C 2B 2u states of the C 2H 4+ ion are presented as a function of photon energy over the energy range from 12 to 26 eV. The experimental results have been compared to previously published relative partial cross sections for the first two bands at 18, 21 and 24 eV. Comparison of the experimental data with continuum multiple scattering Xα calculations provides evidence for extensive autoionization to the X 2B 3u state and confirms the predicted shape resonances in ionization to the A 2B 3g and B 2A g states. Identification of possible transitions for the autoionizing resonances have been made using multiple scattering transition state calculations on Rydberg excited states.
Computing the partial volume of pressure vessels
Energy Technology Data Exchange (ETDEWEB)
Wiencke, Bent [Nestle USA, Corporate Engineering, 800 N. Brand Blvd, Glendale, CA 91203 (United States)
2010-06-15
The computation of the partial and total volume of pressure vessels with various type of head profiles requires detailed knowledge of the head profile geometry. Depending on the type of head profile the derivation of the equations can become very complex and the calculation process cumbersome. Certain head profiles require numerical methods to obtain the partial volume, which for most application is beyond the scope of practicability. This paper suggests a unique method that simplifies the calculation procedure for the various types of head profiles by using one common set of equations without the need for numerical or complex computation methods. For ease of use, all equations presented in this paper are summarized in a single table format for horizontal and vertical vessels. (author)
McClarty, P. A.; O'Brien, A.; Pollmann, F.
2014-05-01
We consider a classical model of charges ±q on a pyrochlore lattice in the presence of long-range Coulomb interactions. This model first appeared in the early literature on charge order in magnetite [P. W. Anderson, Phys. Rev. 102, 1008 (1956), 10.1103/PhysRev.102.1008]. In the limit where the interactions become short ranged, the model has a ground state with an extensive entropy and dipolar charge-charge correlations. When long-range interactions are introduced, the exact degeneracy is broken. We study the thermodynamics of the model and show the presence of a correlated charge liquid within a temperature window in which the physics is well described as a liquid of screened charged defects. The structure factor in this phase, which has smeared pinch points at the reciprocal lattice points, may be used to detect charge ice experimentally. In addition, the model exhibits fractionally charged excitations ±q/2 which are shown to interact via a 1/r potential. At lower temperatures, the model exhibits a transition to a long-range ordered phase. We are able to treat the Coulombic charge ice model and the dipolar spin ice model on an equal footing by mapping both to a constrained charge model on the diamond lattice. We find that states of the two ice models are related by a staggering field which is reflected in the energetics of these two models. From this perspective, we can understand the origin of the spin ice and charge ice ground states as coming from a dipolar model on a diamond lattice. We study the properties of charge ice in an external electric field, finding that the correlated liquid is robust to the presence of a field in contrast to the case of spin ice in a magnetic field. Finally, we comment on the transport properties of Coulombic charge ice in the correlated liquid phase.
Clinical physics for charged particle treatment planning
International Nuclear Information System (INIS)
Chen, G.T.Y.; Pitluck, S.; Lyman, J.T.
1981-01-01
The installation of a computerized tomography (CT) scanner which can be used with the patient in an upright position is described. This technique will enhance precise location of tumor position relative to critical structures for accurate charged particle dose delivery during fixed horizontal beam radiotherapy. Pixel-by-pixel treatment planning programs have been developed to calculate the dose distribution from multi-port charged particle beams. The plan includes CT scans, data interpretation, and dose calculations. The treatment planning computer is discussed. Treatment planning for irradiation of ocular melanomas is described
Finite-volume and partial quenching effects in the magnetic polarizability of the neutron
Hall, J. M. M.; Leinweber, D. B.; Young, R. D.
2014-03-01
There has been much progress in the experimental measurement of the electric and magnetic polarizabilities of the nucleon. Similarly, lattice QCD simulations have recently produced dynamical QCD results for the magnetic polarizability of the neutron approaching the chiral regime. In order to compare the lattice simulations with experiment, calculation of partial quenching and finite-volume effects is required prior to an extrapolation in quark mass to the physical point. These dependencies are described using chiral effective field theory. Corrections to the partial quenching effects associated with the sea-quark-loop electric charges are estimated by modeling corrections to the pion cloud. These are compared to the uncorrected lattice results. In addition, the behavior of the finite-volume corrections as a function of pion mass is explored. Box sizes of approximately 7 fm are required to achieve a result within 5% of the infinite-volume result at the physical pion mass. A variety of extrapolations are shown at different box sizes, providing a benchmark to guide future lattice QCD calculations of the magnetic polarizabilities. A relatively precise value for the physical magnetic polarizability of the neutron is presented, βn=1.93(11)stat(11)sys×10-4 fm3, which is in agreement with current experimental results.
Unilateral removable partial dentures.
Goodall, W A; Greer, A C; Martin, N
2017-01-27
Removable partial dentures (RPDs) are widely used to replace missing teeth in order to restore both function and aesthetics for the partially dentate patient. Conventional RPD design is frequently bilateral and consists of a major connector that bridges both sides of the arch. Some patients cannot and will not tolerate such an extensive appliance. For these patients, bridgework may not be a predictable option and it is not always possible to provide implant-retained restorations. This article presents unilateral RPDs as a potential treatment modality for such patients and explores indications and contraindications for their use, including factors relating to patient history, clinical presentation and patient wishes. Through case examples, design, material and fabrication considerations will be discussed. While their use is not widespread, there are a number of patients who benefit from the provision of unilateral RPDs. They are a useful treatment to have in the clinician's armamentarium, but a highly-skilled dental team and a specific patient presentation is required in order for them to be a reasonable and predictable prosthetic option.
Jet Vertex Charge Reconstruction
Nektarijevic, Snezana; The ATLAS collaboration
2015-01-01
A newly developed algorithm called the jet vertex charge tagger, aimed at identifying the sign of the charge of jets containing $b$-hadrons, referred to as $b$-jets, is presented. In addition to the well established track-based jet charge determination, this algorithm introduces the so-called \\emph{jet vertex charge} reconstruction, which exploits the charge information associated to the displaced vertices within the jet. Furthermore, the charge of a soft muon contained in the jet is taken into account when available. All available information is combined into a multivariate discriminator. The algorithm has been developed on jets matched to generator level $b$-hadrons provided by $t\\bar{t}$ events simulated at $\\sqrt{s}$=13~TeV using the full ATLAS detector simulation and reconstruction.
Tutorial on Online Partial Evaluation
Directory of Open Access Journals (Sweden)
William R. Cook
2011-09-01
Full Text Available This paper is a short tutorial introduction to online partial evaluation. We show how to write a simple online partial evaluator for a simple, pure, first-order, functional programming language. In particular, we show that the partial evaluator can be derived as a variation on a compositionally defined interpreter. We demonstrate the use of the resulting partial evaluator for program optimization in the context of model-driven development.
The electric charge of neutrinos and plasmon decay
Altherr, Tanguy
1994-01-01
By using both thermal field theory and a somewhat more intuitive method, we define the electric charge as well as the charge radius of neutrinos propagating inside a plasma. We show that electron neutrinos acquire a charge radius of order $\\sim 6.5 \\times 10^{-16}$ cm, regardless of the properties of the medium. Then, we compute the rate of plasmon decay which such an electric charge or a charge radius implies. Taking into account the relativistic effects of the degenerate electron gas, we compare our results to various approximations as well as to recent calculations and determine the regimes where the electric charge or the charge radius does mediate the decay of plasmons. Finally, we discuss the stellar limits on any anomalous charge radius of neutrinos.
Charge distribution in an two-chain dual model
International Nuclear Information System (INIS)
Fialkowski, K.; Kotanski, A.
1983-01-01
Charge distributions in the multiple production processes are analysed using the dual chain model. A parametrisation of charge distributions for single dual chains based on the νp and anti vp data is proposed. The rapidity charge distributions are then calculated for pp and anti pp collisions and compared with the previous calculations based on the recursive cascade model of single chains. The results differ at the SPS collider energies and in the energy dependence of the net forward charge supplying the useful tests of the dual chain model. (orig.)
Correlations in charged bosons systems
International Nuclear Information System (INIS)
Almeida Caparica, A. de.
1985-02-01
The two and three-dimensional charge Bose gas have been studied. In the bidimensional case two different types of interaction were considered: l/r and l n(r). The method of self-consistent-field was applied to these systems, which takes into account the short range correlations between the bosons through a local-field correction. By using self-consistent numerical calculations, the structure factor S(k → ) was determined. The pair-correlation function, the ground-state energy, the pressure of the gas and the spectrum of elementary excitations were obtained from S (k → ). The screening density induced by a fixed charged impurity was calculated. In the high-density limit our calculations reproduce the results given by Bogoliubov's perturbation theory. In the intermediate-density region, corresponding to the strongly coupled systems, the results are in very good agreement with calculations based on HNC approximation as well as Monte Carlo method. The results are compared in several situations with RPA results showing that the self-consistent method is much more accurate. The two-dimensional systems showed to be more correlated than the three-dimensional systems showed to be more correlated than the three-dimensional one; the gas with interaction l/r is also more correlated than the logarithmic one at high densities, but it begins to be less correlated than this one in the low-density region. The thermodynamic functions of the two and three-dimensional systems at finite temperatures near absolute zero are calculated based upon the gas excitation spectra at zero temperature. (author)
Type-Directed Partial Evaluation
DEFF Research Database (Denmark)
Danvy, Olivier
1998-01-01
Type-directed partial evaluation uses a normalization function to achieve partial evaluation. These lecture notes review its background, foundations, practice, and applications. Of specific interest is the modular technique of offline and online type-directed partial evaluation in Standard ML...
Type-Directed Partial Evaluation
DEFF Research Database (Denmark)
Danvy, Olivier
1998-01-01
Type-directed partial evaluation uses a normalization function to achieve partial evaluation. These lecture notes review its background, foundations, practice, and applications. Of specific interest is the modular technique of offline and online type-directed partial evaluation in Standard ML of ...
National Research Council Canada - National Science Library
Granetto, Paul
1994-01-01
.... Examples of computer software costs that contractors charge through indirect rates are material management systems, security systems, labor accounting systems, and computer-aided design and manufacturing...
Lorentzian Type Force on a Charge at Rest
Directory of Open Access Journals (Sweden)
Zelsacher R.
2014-01-01
Full Text Available A remarkable achievement of theoretical physics is the explanation of magnetic effects, described by the Lorentz force, to be corollaries of charge i nvariance, Coulombs Law and the Lorentz transformation. The relativistic explanation of magnetism is based essentially on the calculation of Coulomb forces between mo ving charges in the labo- ratory reference system. We will show presently that the ideas used for the relativistic explanation of magnetism also lead to a force on a charge at rest by moving charges, which we dub “Lorentzian type force on a charge at rest”.
Charge splitters and charge transport junctions based on guanine quadruplexes
Sha, Ruojie; Xiang, Limin; Liu, Chaoren; Balaeff, Alexander; Zhang, Yuqi; Zhang, Peng; Li, Yueqi; Beratan, David N.; Tao, Nongjian; Seeman, Nadrian C.
2018-04-01
Self-assembling circuit elements, such as current splitters or combiners at the molecular scale, require the design of building blocks with three or more terminals. A promising material for such building blocks is DNA, wherein multiple strands can self-assemble into multi-ended junctions, and nucleobase stacks can transport charge over long distances. However, nucleobase stacking is often disrupted at junction points, hindering electric charge transport between the two terminals of the junction. Here, we show that a guanine-quadruplex (G4) motif can be used as a connector element for a multi-ended DNA junction. By attaching specific terminal groups to the motif, we demonstrate that charges can enter the structure from one terminal at one end of a three-way G4 motif, and can exit from one of two terminals at the other end with minimal carrier transport attenuation. Moreover, we study four-way G4 junction structures by performing theoretical calculations to assist in the design and optimization of these connectors.
COLLISIONLESS SHOCKS IN A PARTIALLY IONIZED MEDIUM. II. BALMER EMISSION
Energy Technology Data Exchange (ETDEWEB)
Morlino, G.; Bandiera, R.; Blasi, P.; Amato, E. [INAF-Osservatorio Astrofisico di Arcetri, Largo E. Fermi 5, I-50125 Firenze (Italy)
2012-12-01
Strong shocks propagating into a partially ionized medium are often associated with optical Balmer lines. This emission is due to impact excitation of neutral hydrogen by hot protons and electrons in the shocked gas. The structure of such Balmer-dominated shocks has been computed in a previous paper, where the distribution function of neutral particles was derived from the appropriate Boltzmann equation including coupling with ions and electrons through charge exchange and ionization. This calculation showed how the presence of neutrals can significantly modify the shock structure through the formation of a neutral-induced precursor ahead of the shock. Here we follow up on our previous work and investigate the properties of the resulting Balmer emission, with the aim of using the observed radiation as a diagnostic tool for shock parameters. Our main focus is on supernova remnant shocks, and we find that, for typical parameters, the H{alpha} emission typically has a three-component spectral profile, where (1) a narrow component originates from upstream cold hydrogen atoms, (2) a broad component comes from hydrogen atoms that have undergone charge exchange with shocked protons downstream of the shock, and (3) an intermediate component is due to hydrogen atoms that have undergone charge exchange with warm protons in the neutral-induced precursor. The relative importance of these three components depends on the shock velocity, on the original degree of ionization, and on the electron-ion temperature equilibration level. The intermediate component, which is the main signature of the presence of a neutral-induced precursor, becomes negligible for shock velocities {approx}< 1500 km s{sup -1}. The width of the intermediate line reflects the temperature in the precursor, while the width of the narrow one is left unaltered by the precursor. In addition, we show that the profiles of both the intermediate and broad components generally depart from a thermal distribution, as a
Applied partial differential equations
Logan, J David
2004-01-01
This primer on elementary partial differential equations presents the standard material usually covered in a one-semester, undergraduate course on boundary value problems and PDEs. What makes this book unique is that it is a brief treatment, yet it covers all the major ideas: the wave equation, the diffusion equation, the Laplace equation, and the advection equation on bounded and unbounded domains. Methods include eigenfunction expansions, integral transforms, and characteristics. Mathematical ideas are motivated from physical problems, and the exposition is presented in a concise style accessible to science and engineering students; emphasis is on motivation, concepts, methods, and interpretation, rather than formal theory. This second edition contains new and additional exercises, and it includes a new chapter on the applications of PDEs to biology: age structured models, pattern formation; epidemic wave fronts, and advection-diffusion processes. The student who reads through this book and solves many of t...
Fundamental partial compositeness
Sannino, Francesco
2016-11-07
We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough 'square root'. Furthermore, right-handed SM fermions have an SU(2)$_R$-like structure, yielding a custodially-protected composite Higgs. Baryon and lepton numbers arise accidentally. Standard Model fermions acquire mass at tree level, while the Higgs potential and flavor violations are generated by quantum corrections. We further discuss accidental symmetries and other dynamical features stemming from the new strongly interacting scalars. If the same phenomenology can be obtained from models without our elementary scalars, they would reappear as composite states.
Fundamental partial compositeness
International Nuclear Information System (INIS)
Sannino, Francesco; Strumia, Alessandro; Tesi, Andrea; Vigiani, Elena
2016-01-01
We construct renormalizable Standard Model extensions, valid up to the Planck scale, that give a composite Higgs from a new fundamental strong force acting on fermions and scalars. Yukawa interactions of these particles with Standard Model fermions realize the partial compositeness scenario. Under certain assumptions on the dynamics of the scalars, successful models exist because gauge quantum numbers of Standard Model fermions admit a minimal enough ‘square root’. Furthermore, right-handed SM fermions have an SU(2)_R-like structure, yielding a custodially-protected composite Higgs. Baryon and lepton numbers arise accidentally. Standard Model fermions acquire mass at tree level, while the Higgs potential and flavor violations are generated by quantum corrections. We further discuss accidental symmetries and other dynamical features stemming from the new strongly interacting scalars. If the same phenomenology can be obtained from models without our elementary scalars, they would reappear as composite states.
International Nuclear Information System (INIS)
Najjar, M.S.
1987-01-01
A process is described for the production of gaseous mixtures comprising H/sub 2/+CO by the partial oxidation of a fuel feedstock comprising a heavy liquid hydrocarbonaceous fuel having a nickel, iron, and vanadium-containing ash or petroleum coke having a nickel, iron, and vanadium-containing ash, or mixtures thereof. The feedstock includes a minimum of 0.5 wt. % of sulfur and the ash includes a minimum of 5.0 wt. % vanadium, a minimum of 0.5 ppm nickel, and a minimum of 0.5 ppm iron. The process comprises: (1) mixing together a copper-containing additive with the fuel feedstock; wherein the weight ratio of copper-containing additive to ash in the fuel feedstock is in the range of about 1.0-10.0, and there is at least 10 parts by weight of copper for each part by weight of vanadium; (2) reacting the mixture from (1) at a temperature in the range of 2200 0 F to 2900 0 F and a pressure in the range of about 5 to 250 atmospheres in a free-flow refactory lined partial oxidation reaction zone with a free-oxygen containing gas in the presence of a temperature moderator and in a reducing atmosphere to produce a hot raw effluent gas stream comprising H/sub 2/+CO and entrained molten slag; and where in the reaction zone and the copper-containing additive combines with at least a portion of the nickel and iron constituents and sulfur found in the feedstock to produce a liquid phase washing agent that collects and transports at least a portion of the vanadium-containing oxide laths and spinels and other ash components and refractory out of the reaction zone; and (3) separating nongaseous materials from the hot raw effluent gas stream
Nanofibre production in spiders without electric charge.
Joel, Anna-Christin; Baumgartner, Werner
2017-06-15
Technical nanofibre production is linked to high voltage, because nanofibres are typically produced by electrospinning. In contrast, spiders have evolved a way to produce nanofibres without high voltage. These spiders are called cribellate spiders and produce nanofibres within their capture thread production. It is suggested that their nanofibres become frictionally charged when brushed over a continuous area on the calamistrum, a comb-like structure at the metatarsus of the fourth leg. Although there are indications that electrostatic charges are involved in the formation of the thread structure, final proof is missing. We proposed three requirements to validate this hypothesis: (1) the removal of any charge during or after thread production has an influence on the structure of the thread; (2) the characteristic structure of the thread can be regenerated by charging; and (3) the thread is attracted to or repelled from differently charged objects. None of these three requirements were proven true. Furthermore, mathematical calculations reveal that even at low charges, the calculated structural assembly of the thread does not match the observed reality. Electrostatic forces are therefore not involved in the production of cribellate capture threads. © 2017. Published by The Company of Biologists Ltd.
Charge Screening in a Charged Condensate
International Nuclear Information System (INIS)
Gabadadze, Gregory; Rosen, Rachel A.
2009-01-01
We consider a highly dense system of helium-4 nuclei and electrons in which the helium-4 nuclei have condensed. We present the condensation mechanism in the framework of low energy effective field theory and discuss the screening of electric charge in the condensate.
Surface Charging and Points of Zero Charge
Kosmulski, Marek
2009-01-01
Presents Points of Zero Charge data on well-defined specimen of materials sorted by trademark, manufacturer, and location. This text emphasizes the comparison between particular results obtained for different portions of the same or very similar material and synthesizes the information published in research reports over the past few decades
On the electrodynamics of partial discharges in voids in solid dielectrics
DEFF Research Database (Denmark)
Pedersen, Aage
1989-01-01
It is suggested that a correct interpretation of partial-discharge transients can be obtained only through the concept of induced charge. The application of this concept enables a partial-discharge theory to be developed by means of which the influence of relevant void parameters can be assessed ...
Electric vehicle battery charging controller
DEFF Research Database (Denmark)
2016-01-01
The present invention provides an electric vehicle charging controller. The charging controller comprises a first interface connectable to an electric vehicle charge source for receiving a charging current, a second interface connectable to an electric vehicle for providing the charging current...... to a battery management system in the electric vehicle to charge a battery therein, a first communication unit for receiving a charging message via a communication network, and a control unit for controlling a charging current provided from the charge source to the electric vehicle, the controlling at least...... in part being performed in response to a first information associated with a charging message received by the first communication unit...
Complexation behavior of oppositely charged polyelectrolytes: Effect of charge distribution
International Nuclear Information System (INIS)
Zhao, Mingtian; Li, Baohui; Zhou, Jihan; Su, Cuicui; Niu, Lin; Liang, Dehai
2015-01-01
Complexation behavior of oppositely charged polyelectrolytes in a solution is investigated using a combination of computer simulations and experiments, focusing on the influence of polyelectrolyte charge distributions along the chains on the structure of the polyelectrolyte complexes. The simulations are performed using Monte Carlo with the replica-exchange algorithm for three model systems where each system is composed of a mixture of two types of oppositely charged model polyelectrolyte chains (EGEG) 5 /(KGKG) 5 , (EEGG) 5 /(KKGG) 5 , and (EEGG) 5 /(KGKG) 5 , in a solution including explicit solvent molecules. Among the three model systems, only the charge distributions along the chains are not identical. Thermodynamic quantities are calculated as a function of temperature (or ionic strength), and the microscopic structures of complexes are examined. It is found that the three systems have different transition temperatures, and form complexes with different sizes, structures, and densities at a given temperature. Complex microscopic structures with an alternating arrangement of one monolayer of E/K monomers and one monolayer of G monomers, with one bilayer of E and K monomers and one bilayer of G monomers, and with a mixture of monolayer and bilayer of E/K monomers in a box shape and a trilayer of G monomers inside the box are obtained for the three mixture systems, respectively. The experiments are carried out for three systems where each is composed of a mixture of two types of oppositely charged peptide chains. Each peptide chain is composed of Lysine (K) and glycine (G) or glutamate (E) and G, in solution, and the chain length and amino acid sequences, and hence the charge distribution, are precisely controlled, and all of them are identical with those for the corresponding model chain. The complexation behavior and complex structures are characterized through laser light scattering and atomic force microscopy measurements. The order of the apparent weight
International Nuclear Information System (INIS)
Barbee, T W; Bello, A F; Klepeis, J E; Van Buuren, T
1999-01-01
Nanometer period metallic multilayers are ideal structures to investigate electronic phenomena at interfaces between metal films since interfacial atoms comprise a large atomic fraction of the samples. The Cu/Cr binary pair is especially suited to study the interfaces in metals since these elements are mutually insoluble, thus eliminating mixing effects and compound formation and the lattice mismatch is very small. This allows the fabrication of high structural quality Cu/Cr multilayers that have a structure which can be approximated in calculations based on idealized atomic arrangements. The electronic structure of the Cu and the Cr layers in several samples of thin Cu/Cr multilayers were studied using x-ray absorption spectroscopy (XAS). Total electron yield was measured and used to study the white lines at the Cu L(sub 2) and L(sub 3) absorption edges. The white lines at the Cu absorption edges are strongly related to the unoccupied d-orbitals and are used to calculate the amount of charge transfer between the Cr and Cu atoms in interfaces. Analysis of the Cu white lines show a charge transfer of 0.026 electrons/interfacial Cu atom to the interfacial Cr atoms. In the Cu XAS spectra we also observe a van Hove singularity between the L(sub 2) and L(sub 3) absorption edges as expected from the structural analysis. The absorption spectra are compared to partial density of states obtained from a full-potential linear muffin-tin orbital calculation. The calculations support the presence of charge transfer and indicate that it is localized to the first two interfacial layers in both Cu and Cr
Bernard, C.; Toussaint, D.
2018-04-01
We study the effects of failure to equilibrate the squared topological charge Q2 on lattice calculations of pseudoscalar masses and decay constants. The analysis is based on chiral perturbation theory calculations of the dependence of these quantities on the QCD vacuum angle θ . For the light-light partially quenched case, we rederive the known chiral perturbation theory results of Aoki and Fukaya, but using the nonperturbatively valid chiral theory worked out by Golterman, Sharpe and Singleton, and by Sharpe and Shoresh. We then extend these calculations to heavy-light mesons. Results when staggered taste violations are important are also presented. The derived Q2 dependence is compared to that of simulations using the MILC Collaboration's ensembles of lattices with four flavors of dynamical highly improved staggered quarks. We find agreement, albeit with large statistical errors. These results can be used to correct for the leading effects of unequilibrated Q2, or to make estimates of the systematic error coming from the failure to equilibrate Q2. In an appendix, we show that the partially quenched chiral theory may be extended beyond a lower bound on valence masses discovered by Sharpe and Shoresh. Subtleties occurring when a sea-quark mass vanishes are discussed in another appendix.
International Nuclear Information System (INIS)
Reuter, F.A.; Moorman, Ch.J.
1985-01-01
An apparatus for charging a dosimeter which has a capacitor connected between first and second electrodes and a movable electrode in a chamber electrically connected to the first electrode. The movable electrode deflects varying amounts depending upon the charge present on said capacitor. The charger apparatus includes first and second charger electrodes couplable to the first and second dosimeter electrodes. To charge the dosimeter, it is urged downwardly into a charging socket on the charger apparatus. The second dosimeter electrode, which is the dosimeter housing, is electrically coupled to the second charger electrode through a conductive ring which is urged upwardly by a spring. As the dosimeter is urged into the socket, the ring moves downwardly, in contact with the second charger electrode. As the dosimeter is further urged downwardly, the first dosimeter electrode and first charger electrode contact one another, and an insulator post carrying the first and second charger electrodes is urged downwardly. Downward movement of the post effects the application of a charging potential between the first and second charger electrodes. After the charging potential has been applied, the dosimeter is moved further into the charging socket against the force of a relatively heavy biasing spring until the dosimeter reaches a mechanical stop in the charging socket
Spacecraft Surface Charging Handbook
1992-11-01
Charging of Large Spwc Structure• . in Polut Otbil.’" Prweedings of thre Air For’e Grespykirs fitrano, W4r4 nop em Natural Charging of large Space Stru, ures...3, p. 1433- 1440, 1991. Bowman, C., Bogorad, A., Brucker, G., Seehra, S., and Lloyd, T., "ITO-Coated RF Transparent Materials for Antenna Sunscreen
Trip, J; van Stuijvenberg, M; Dikkers, FG; Pijnenburg, MWH
A case with a predominantly unilateral CHARGE association is reported. The CHARGE association refers to a combination of congenital malformations. This boy had left-sided anomalies consisting of choanal atresia. coloboma and peripheral facial palsy. The infant had a frontal encephalocele. an anomaly
Nondissipative optimum charge regulator
Rosen, R.; Vitebsky, J. N.
1970-01-01
Optimum charge regulator provides constant level charge/discharge control of storage batteries. Basic power transfer and control is performed by solar panel coupled to battery through power switching circuit. Optimum controller senses battery current and modifies duty cycle of switching circuit to maximize current available to battery.
μ- conversion via doubly charged Higgs scalar
International Nuclear Information System (INIS)
Picciotto, C.E.; Zahir, M.S.
1982-10-01
A new mechanism is used to calculate μ - → e + conversion in nuclei, based on the existence of a doubly charged Higgs scalar. The scalar is part of a triplet which generates the spontaneous breakdown of B-L symmetry in an extension of the standard model, as proposed by Gelmini and Roncadelli. We find a limit for conversion rates which is comparable to those of earlier calculations
Nuclear charge radius of $^{12}$Be
Krieger, Andreas; Bissell, Mark L; Frömmgen, Nadja; Geppert, Christopher; Hammen, Michael; Kreim, Kim; Kowalska, Magdalena; Krämer, Jörg; Neff, Thomas; Neugart, Rainer; Neyens, Gerda; Nörtershäuser, Wilfried; Novotny, Christian; Sanchez, Rodolfo; Yordanov, Deyan T
2012-01-01
The nuclear charge radius of $^{12}$Be was precisely determined using the technique of collinear laser spectroscopy on the $2s_{1/2}\\rightarrow 2p_{1/2, 3/2}$ transition in the Be$^{+}$ ion. The mean square charge radius increases from $^{10}$Be to $^{12}$Be by $\\delta ^{10,12} = 0.69(5)$ fm$^{2}$ compared to $\\delta ^{10,11} = 0.49(5)$ fm$^{2}$ for the one-neutron halo isotope $^{11}$Be. Calculations in the fermionic molecular dynamics approach show a strong sensitivity of the charge radius to the structure of $^{12}$Be. The experimental charge radius is consistent with a breakdown of the N=8 shell closure.
Image charge forces inside conducting boundaries
International Nuclear Information System (INIS)
Tinkle, Mark D.; Barlow, S. E.
2001-01-01
The common description of the electrostatic force, F(x)=-q∇φ(x), provides an incomplete description of the force on the charge q at a point x when the charge itself induces additional fields, e.g., image charges, polarizations, etc. The equation may be corrected through the introduction of a ''pseudopotential'' formalism. Exploration of some of the elementary properties of the pseudopotential demonstrates its essential simplicity. This simplicity allows it to be incorporated directly into dynamics calculations. We explicitly evaluate the pseudopotential in a number of simple but important cases including the sphere, parallel plates, the rectangular prism, and the cylindrical box. The pseudopotential formalism may be expanded to include extended charge distributions; in this latter form we are able to directly apply the results to experimental measurements
Sukhomlinov, Sergey V; Müser, Martin H
2015-12-14
In this work, we study how including charge transfer into force fields affects the predicted elastic and vibrational Γ-point properties of ionic crystals, in particular those of rock salt. In both analytical and numerical calculations, we find that charge transfer generally leads to a negative contribution to the Cauchy pressure, P(C) ≡ C12 - C66, where C12 and C66 are elements of the elastic tensor. This contribution increases in magnitude with pressure for different charge-transfer approaches in agreement with results obtained with density functional theory (DFT). However, details of the charge-transfer models determine the pressure dependence of the longitudinal optical-transverse optical splitting and that for partial charges. These last two quantities increase with density as long as the chemical hardness depends at most weakly on the environment while experiments and DFT find a decrease. In order to reflect the correct trends, the charge-transfer expansion has to be made around ions and the chemical (bond) hardness has to increase roughly exponentially with inverse density or bond lengths. Finally, the adjustable force-field parameters only turn out meaningful, when the expansion is made around ions.
Uncomfined fractionally charged quarks and the problem of hidrons
International Nuclear Information System (INIS)
Okun, L.B.; Shifman, M.A.
1979-01-01
A model for partial confinement of fractionally charged quarks with broken local but conserved global color symmetry is discussed. It is shown that it is impossible to liberate quarks and gluons in this way without severe contradictions with experimental data. The model predicts either observable violations of asymptotic freedom or hidrons - new hadron-like objects with mass around 1 GeV and fractional charges
Experts' understanding of partial derivatives using the Partial Derivative Machine
Roundy, David; Dorko, Allison; Dray, Tevian; Manogue, Corinne A.; Weber, Eric
2014-01-01
Partial derivatives are used in a variety of different ways within physics. Most notably, thermodynamics uses partial derivatives in ways that students often find confusing. As part of a collaboration with mathematics faculty, we are at the beginning of a study of the teaching of partial derivatives, a goal of better aligning the teaching of multivariable calculus with the needs of students in STEM disciplines. As a part of this project, we have performed a pilot study of expert understanding...
Magnetic confinement system using charged ammonia targets
International Nuclear Information System (INIS)
Porter, G.D.; Bogdanoff, A.
1979-01-01
A system is described for guiding charged laser targets to a predetermined focal spot of a laser along generally arbitrary, and especially horizontal, directions which comprises a series of electrostatic sensors which provide inputs to a computer for real time calculation of position, velocity, and direction of the target along an initial injection trajectory
Potential distribution of a nonuniformly charged ellipsoid
International Nuclear Information System (INIS)
Kiwamoto, Y.; Aoki, J.; Soga, Y.
2004-01-01
A convenient formula is obtained for fast calculation of the three-dimensional potential distribution associated with a spatially varying charge-density distribution by reconstructing it as a superposed set of nested spheroidal shells. It is useful for experimental analyses of near-equilibrium states of non-neutral plasmas and for quick evaluation of the gravity field associated with stellar mass distributions
Reactor core performance calculating device
International Nuclear Information System (INIS)
Tominaga, Kenji; Bando, Masaru; Sano, Hiroki; Maruyama, Hiromi.
1995-01-01
The device of the present invention can calculate a power distribution efficiently at high speed by a plurality of calculation means while taking an amount of the reactor state into consideration. Namely, an input device takes data from a measuring device for the amount of the reactor core state such as a large number of neutron detectors disposed in the reactor core for monitoring the reactor state during operation. An input data distribution device comprises a state recognition section and a data distribution section. The state recognition section recognizes the kind and amount of the inputted data and information of the calculation means. The data distribution section analyzes the characteristic of the inputted data, divides them into a several groups, allocates them to each of the calculation means for the purpose of calculating the reactor core performance efficiently at high speed based on the information from the state recognition section. A plurality of the calculation means calculate power distribution of each of regions based on the allocated inputted data, to determine the power distribution of the entire reactor core. As a result, the reactor core can be evaluated at high accuracy and at high speed irrespective of the whole reactor core or partial region. (I.S.)
Charge and spin separation in one-dimensional systems
International Nuclear Information System (INIS)
Balseiro, C.A.; Jagla, E.A.; Hallberg, K.
1995-01-01
In this article we discuss charge and spin separation and quantum interference in one-dimensional models. After a short introduction we briefly present the Hubbard and Luttinger models and discuss some of the known exact results. We study numerically the charge and spin separation in the Hubbard model. The time evolution of a wave packet is obtained and the charge and spin densities are evaluated for different times. The charge and spin wave packets propagate with different velocities. The results are interpreted in terms of the Bethe-ansatz solution. In section IV we study the effect of charge and spin separation on the quantum interference in a Aharonov-Bohm experiment. By calculating the one-particle propagators of the Luttinger model for a mesoscopic ring with a magnetic field we calculate the Aharonov-Bohm conductance. The conductance oscillates with the magnetic field with a characteristic frequency that depends on the charge and spin velocities. (author)
Bulyha, Alena; Heitzinger, Clemens
2011-01-01
In this work, a Monte-Carlo algorithm in the constant-voltage ensemble for the calculation of 3d charge concentrations at charged surfaces functionalized with biomolecules is presented. The motivation for this work is the theoretical understanding
Charge state of finely divided conducting systems in dielectric matrix
International Nuclear Information System (INIS)
Medvedev, Yu.V.; Grishin, A.M.
2001-01-01
The calculation of the high statistic sum Z of the charged metal granules in the dielectric matrix is carried out with an account of the excess number of the Fermi-particles fluctuations on the granules. Application of a microscopic Hamiltonian for the energy of electrostatic interaction between the charge densities in the system makes it possible to accomplish these calculations in the average field approximation. The effect of the number of the Fermi-particles fluctuations on the charge state of the finely divided granules in the dielectric matrix is studied. It is supposed that the charge exchange between the composite metal elements occurs on the account of the electron overbarrier heat transfer. It is followed from the system high statistic sum calculation results that the i-granule medium charge is connected by the nonlinear ratio with the conductors V i potentials [ru
Energy considerations in the partial space elevator
Woo, Pamela; Misra, Arun K.
2014-06-01
The space elevator has been proposed as an alternate method for space transportation. A partial elevator is composed of a tether of several hundreds of kilometres, held vertically in tension between two end masses, with its centre of orbit placed at the geosynchronous orbit. A spacecraft can dock at the lower end, and then use the climber on the elevator to ascend to higher altitudes. In this paper, energy calculations are performed, to determine whether a partial elevator can provide sufficient savings in operational costs, compared to the traditional rocket-powered launch. The energy required to launch a spacecraft from a Low Earth Orbit (LEO) to the geostationary orbit (GEO) is calculated for two trajectories. In the first trajectory, the spacecraft travels from LEO to GEO via a Hohmann transfer. In the second trajectory, the spacecraft travels from LEO to the lower end of the partial space elevator with a Hohmann transfer, and then uses the elevator to climb to GEO. The total energy required is compared between the two trajectories. The effects of tether length, spacecraft-to-climber mass ratio, altitude of LEO, and tether material are investigated.
Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle
2015-06-09
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
2016-01-01
Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the
Energy Technology Data Exchange (ETDEWEB)
Miller, G.A. [Department of Physics, University of Washington, Seattle (United States); Kolck, U. van [Department of Physics, University of Arizona, Tucson (United States)
2003-06-01
production of neutral pi-mesons (pions) when a neutron is captured by a proton in a hydrogen target to form a deuteron. The probability, or cross-section, for this n + p {yields} d + {pi}{sup 0} reaction to occur depends on the angle between the momentum of the outgoing pion and that of the incident neutron beam. Another experimental team, led by Andy Bacher and Ed Stephenson at Indiana University in the US. Since the 1950s experimentalists have been trying to detect the formation of a neutral pion and an alpha particle in the fusion of two deuterons, d + d {yields} {alpha} +{pi}{sup 0}. The experiment was approved and everything was set and ready, except for the fact that the IUCF was already scheduled to be transformed into a materials and medical research facility. Bacher and Stephenson's team worked frantically for two months and finally produced two separate observations of a beautiful peak at exactly the right pion energy. Their experimental cross-section is almost the same as our estimate, and this measurement of such a small charge-symmetry-breaking probability is an immense technical achievement. Now the ball is back in the theorists' court. A large group, including Antonio Fonseca at the University of Lisbon in Portugal, Anders Gardestig and Chuck Horowitz at Indiana University, Andreas Nogga at the University of Arizona, and the present authors, is carrying out the task of turning the initial estimate of the cross-section of the d + d {yields} {alpha} +{pi}{sup 0} reaction into a reliable calculation. The same charge-symmetry-breaking mechanisms contribute to both the TRIUMF and IUCF experiments, which means that together they can provide important information on the mass difference between up and down quarks. The origin of the quark masses is not fully understood. In the Standard Model of particle physics, the Higgs mechanism allows the generation of such masses but it cannot predict the actual mass values. This is like having a recipe to make cookies
How good are Hartree-Fock charge densities
International Nuclear Information System (INIS)
Campi, X.
1975-01-01
The principle characteristics of Hartree-Fock charge densities (mean square radius, surface thickness, quantum fluctuation) calculated using different effective interactions are discussed in terms of their nuclear matter properties (Fermi momentum, effective mass, incompressibility). A comparison with the experimental charge distributions is made. Differences between the charge densities of neighbouring nuclei (isotope and isotone shifts) are also considered and the main factors governing these effects are discussed [fr
Ab initio charge analysis of pure and hydrogenated perovskites
DEFF Research Database (Denmark)
Bork, Nicolai Christian; Bonanos, Nikolaos; Rossmeisl, Jan
2011-01-01
We present a density functional theory based Bader analysis on the charge distribution in pure and hydrogenated SrTiO3. We find the hydrogen defect carries a +0.56e charge and the OH defect carrying a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support th...
Roelofs, Andreas; Hong, Seungbum
2018-02-06
A method for rapid imaging of a material specimen includes positioning a tip to contact the material specimen, and applying a force to a surface of the material specimen via the tip. In addition, the method includes moving the tip across the surface of the material specimen while removing electrical charge therefrom, generating a signal produced by contact between the tip and the surface, and detecting, based on the data, the removed electrical charge induced through the tip during movement of the tip across the surface. The method further includes measuring the detected electrical charge.
Charging equipment. Ladegeraet
Energy Technology Data Exchange (ETDEWEB)
Neumann, E
1981-09-17
The invention refers to a charging equipment, particularly on board charging equipment for charging traction batteries of an electric vehicle from the AC mains supply, consisting of a DC converter, which contains a controlled power transistor, a switching off unloading circuit and a power transmitter, where the secondary winding is connected in series with a rectifier diode, and a smoothing capacitor is connected in parallel with this series circuit. A converter module is provided, which consists of two DC voltage converters, whose power transistors are controlled by a control circuit in opposition with a phase displacement of 180/sup 0/.
Partial Actions and Power Sets
Directory of Open Access Journals (Sweden)
Jesús Ávila
2013-01-01
Full Text Available We consider a partial action (X,α with enveloping action (T,β. In this work we extend α to a partial action on the ring (P(X,Δ,∩ and find its enveloping action (E,β. Finally, we introduce the concept of partial action of finite type to investigate the relationship between (E,β and (P(T,β.
Algorithms over partially ordered sets
DEFF Research Database (Denmark)
Baer, Robert M.; Østerby, Ole
1969-01-01
in partially ordered sets, answer the combinatorial question of how many maximal chains might exist in a partially ordered set withn elements, and we give an algorithm for enumerating all maximal chains. We give (in § 3) algorithms which decide whether a partially ordered set is a (lower or upper) semi......-lattice, and whether a lattice has distributive, modular, and Boolean properties. Finally (in § 4) we give Algol realizations of the various algorithms....
Economical analysis of the second partial reload for Angra 1 with partial low-leakage
International Nuclear Information System (INIS)
Mascarenhas, H.A.; Teixeira, M.C.C.; Dias, A.M.
1990-01-01
Preliminary results for the Angra 1 second reload design with partial low-leakage were assessed with NUCOST 1.0, code for nuclear power costs calculation. In the proposed scheme, some partially burned fuel assemblies (FAs) are located at the core boundary, while new FAs occupy more internal positions. The nuclear design - utilizing the code system SAV (from Siemens/KWU Group, F.R. Germany) - has been performed with detail for the 3rd cycle while simpler approach has been utilized for subsequent reloads. Results of NUCOST 1.0 show that the partial low-leakage reload in the 3rd cycle of Angra 1 offers fuel costs 1% lower when compared to the Plant's actual reload scheme, what corresponds to an savings of about US$190.000. When operation and maintenance and capital costs are also considered, economies in the order of US$2.6 million are obrained. (author) [pt
Two-nucleon Hulthen-type interactions for few higher partial waves
Indian Academy of Sciences (India)
The Hamiltonian hierarchy problems in SQM lead to the addition of appropriate centrifugal barriers and consequently, higher partial wave potentials are ... the partial waves l > 0 one needs to improve the parameters involved in calculations. The present paper addresses itself to compute higher partial wave scattering phase ...
Anatomic partial nephrectomy: technique evolution.
Azhar, Raed A; Metcalfe, Charles; Gill, Inderbir S
2015-03-01
Partial nephrectomy provides equivalent long-term oncologic and superior functional outcomes as radical nephrectomy for T1a renal masses. Herein, we review the various vascular clamping techniques employed during minimally invasive partial nephrectomy, describe the evolution of our partial nephrectomy technique and provide an update on contemporary thinking about the impact of ischemia on renal function. Recently, partial nephrectomy surgical technique has shifted away from main artery clamping and towards minimizing/eliminating global renal ischemia during partial nephrectomy. Supported by high-fidelity three-dimensional imaging, novel anatomic-based partial nephrectomy techniques have recently been developed, wherein partial nephrectomy can now be performed with segmental, minimal or zero global ischemia to the renal remnant. Sequential innovations have included early unclamping, segmental clamping, super-selective clamping and now culminating in anatomic zero-ischemia surgery. By eliminating 'under-the-gun' time pressure of ischemia for the surgeon, these techniques allow an unhurried, tightly contoured tumour excision with point-specific sutured haemostasis. Recent data indicate that zero-ischemia partial nephrectomy may provide better functional outcomes by minimizing/eliminating global ischemia and preserving greater vascularized kidney volume. Contemporary partial nephrectomy includes a spectrum of surgical techniques ranging from conventional-clamped to novel zero-ischemia approaches. Technique selection should be tailored to each individual case on the basis of tumour characteristics, surgical feasibility, surgeon experience, patient demographics and baseline renal function.
Partial order infinitary term rewriting
DEFF Research Database (Denmark)
Bahr, Patrick
2014-01-01
We study an alternative model of infinitary term rewriting. Instead of a metric on terms, a partial order on partial terms is employed to formalise convergence of reductions. We consider both a weak and a strong notion of convergence and show that the metric model of convergence coincides with th...... to the metric setting -- orthogonal systems are both infinitarily confluent and infinitarily normalising in the partial order setting. The unique infinitary normal forms that the partial order model admits are Böhm trees....
Effective stress principle for partially saturated media
International Nuclear Information System (INIS)
McTigue, D.F.; Wilson, R.K.; Nunziato, J.W.
1984-04-01
In support of the Nevada Nuclear Waste Storage Investigation (NNWSI) Project, we have undertaken a fundamental study of water migration in partially saturated media. One aspect of that study, on which we report here, has been to use the continuum theory of mixtures to extend the classical notion of effective stress to partially saturated media. Our analysis recovers previously proposed phenomenological representations for the effective stress in terms of the capillary pressure. The theory is illustrated by specializing to the case of linear poroelasticity, for which we calculate the deformation due to the fluid pressure in a static capillary fringe. We then examine the transient consolidation associated with liquid flow induced by an applied surface load. Settlement accompanies this flow as the liquid is redistributed by a nonlinear diffusion process. For material properties characteristic of tuff from the Nevada Test Site, these effects are found to be vanishingly small. 14 references, 7 figures, 1 table
Stochastic Coulomb interactions in space charge limited electron emission
Nijkerk, M.D.; Kruit, P.
2004-01-01
A Monte Carlo simulation tool, which was used to evaluate the influence of discrete space charge effects on self-consistent calculations of cathode-ray tube optics, was discussed. It was found that interactions in the space charge cloud affect the electron trajectories such that the velocity
Δ(1232) Axial Charge and Form Factors from Lattice QCD
International Nuclear Information System (INIS)
Alexandrou, Constantia; Gregory, Eric B.; Korzec, Tomasz; Koutsou, Giannis; Negele, John W.; Sato, Toru; Tsapalis, Antonios
2011-01-01
We present the first calculation on the Δ axial vector and pseudoscalar form factors using lattice QCD. Two Goldberger-Treiman relations are derived and examined. A combined chiral fit is performed to the nucleon axial charge, N to Δ axial transition coupling constant and Δ axial charge.
Forward pion-nucleon charge exchange reaction and Regge constraints
International Nuclear Information System (INIS)
Huang Fei; Sibirtsev, A.; Krewald, S.; Hanhart, C.; Haidenbauer, J.; Meibner, U.-G.
2009-01-01
We present our recent study of pion-nucleon charge exchange amplitudes above 2 GeV. We analyze the forward pion-nucleon charge exchange reaction data in a Regge model and compare the resulting amplitudes with those from the Karlsruhe-Helsinki and George-Washington-University partial-wave analyses. We explore possible high-energy constraints for theoretical baryon resonance analyses in the energy region above 2 GeV. Our results show that for the pion-nucleon charge exchange reaction, the appropriate energy region for matching meson-nucleon dynamics to diffractive scattering should be around 3 GeV for the helicity flip amplitude. (authors)
Antenna Deployment for the Localization of Partial Discharges in Open-Air Substations
Robles, Guillermo; Fresno, José Manuel; Sánchez-Fernández, Matilde; Martínez-Tarifa, Juan Manuel
2016-01-01
Partial discharges are ionization processes inside or on the surface of dielectrics that can unveil insulation problems in electrical equipment. The charge accumulated is released under certain environmental and voltage conditions attacking the insulation both physically and chemically. The final consequence of a continuous occurrence of these events is the breakdown of the dielectric. The electron avalanche provokes a derivative of the electric field with respect to time, creating an electromagnetic impulse that can be detected with antennas. The localization of the source helps in the identification of the piece of equipment that has to be decommissioned. This can be done by deploying antennas and calculating the time difference of arrival (TDOA) of the electromagnetic pulses. However, small errors in this parameter can lead to great displacements of the calculated position of the source. Usually, four antennas are used to find the source but the array geometry has to be correctly deployed to have minimal errors in the localization. This paper demonstrates, by an analysis based on simulation and also experimentally, that the most common layouts are not always the best options and proposes a simple antenna layout to reduce the systematic error in the TDOA calculation due to the positions of the antennas in the array. PMID:27092501
International Nuclear Information System (INIS)
Sasakawa, T.; Okuno, H.; Ishikawa, S.; Sawada, T.
1982-01-01
The off-shell t matrix is expressed as a sum of one nonseparable and one separable terms so that it is useful for applications to more-than-two body problems. All poles are involved in this one separable term. Both the nonseparable and the separable terms of the kernel G 0 t are regular at the origin. The nonseparable term of this kernel vanishes at large distances, while the separable term behaves asymptotically as the spherical Hankel function. These properties make our expression free from defects inherent in the Jost or the K-matrix expressions, and many applications are anticipated. As the application, a compact expression of the many-level formula is presented. Also the application is suggested to the breakup threebody problem based on the Faddeev equation. It is demonstrated that the breakup amplitude is expressed in a simple and physically interesting form and we can calculate it in coordinate space
Water Quality Protection Charges
Montgomery County of Maryland — The Water Quality Protection Charge (WQPC) is a line item on your property tax bill. WQPC funds many of the County's clean water initiatives including: • Restoration...
EV Charging Infrastructure Roadmap
Energy Technology Data Exchange (ETDEWEB)
Karner, Donald [Electric Transportation Inc., Rogers, AR (United States); Garetson, Thomas [Electric Transportation Inc., Rogers, AR (United States); Francfort, Jim [Idaho National Lab. (INL), Idaho Falls, ID (United States)
2016-08-01
As highlighted in the U.S. Department of Energy’s EV Everywhere Grand Challenge, vehicle technology is advancing toward an objective to “… produce plug-in electric vehicles that are as affordable and convenient for the average American family as today’s gasoline-powered vehicles …” [1] by developing more efficient drivetrains, greater battery energy storage per dollar, and lighter-weight vehicle components and construction. With this technology advancement and improved vehicle performance, the objective for charging infrastructure is to promote vehicle adoption and maximize the number of electric miles driven. The EV Everywhere Charging Infrastructure Roadmap (hereafter referred to as Roadmap) looks forward and assumes that the technical challenges and vehicle performance improvements set forth in the EV Everywhere Grand Challenge will be met. The Roadmap identifies and prioritizes deployment of charging infrastructure in support of this charging infrastructure objective for the EV Everywhere Grand Challenge
International Nuclear Information System (INIS)
Chauvin, N
2013-01-01
First, this chapter introduces the expressions for the electric and magnetic space-charge internal fields and forces induced by high-intensity beams. Then, the root-mean-square equation with space charge is derived and discussed. In the third section, the one-dimensional Child-Langmuir law, which gives the maximum current density that can be extracted from an ion source, is exposed. Space-charge compensation can occur in the low-energy beam transport lines (located after the ion source). This phenomenon, which counteracts the spacecharge defocusing effect, is explained and its main parameters are presented. The fifth section presents an overview of the principal methods to perform beam dynamics numerical simulations. An example of a particles-in-cells code, SolMaxP, which takes into account space-charge compensation, is given. Finally, beam dynamics simulation results obtained with this code in the case of the IFMIF injector are presented. (author)
Chauvin, N.
2013-12-16
First, this chapter introduces the expressions for the electric and magnetic space-charge internal fields and forces induced by high-intensity beams. Then, the root-mean-square equation with space charge is derived and discussed. In the third section, the one-dimensional Child-Langmuir law, which gives the maximum current density that can be extracted from an ion source, is exposed. Space-charge compensation can occur in the low-energy beam transport lines (located after the ion source). This phenomenon, which counteracts the spacecharge defocusing effect, is explained and its main parameters are presented. The fifth section presents an overview of the principal methods to perform beam dynamics numerical simulations. An example of a particles-in-cells code, SolMaxP, which takes into account space-charge compensation, is given. Finally, beam dynamics simulation results obtained with this code in the case of the IFMIF injector are presented.
EV Charging Infrastructure Roadmap
International Nuclear Information System (INIS)
Karner, Donald; Garetson, Thomas; Francfort, Jim
2016-01-01
As highlighted in the U.S. Department of Energy's EV Everywhere Grand Challenge, vehicle technology is advancing toward an objective to ''... produce plug-in electric vehicles that are as affordable and convenient for the average American family as today's gasoline-powered vehicles ...'' [1] by developing more efficient drivetrains, greater battery energy storage per dollar, and lighter-weight vehicle components and construction. With this technology advancement and improved vehicle performance, the objective for charging infrastructure is to promote vehicle adoption and maximize the number of electric miles driven. The EV Everywhere Charging Infrastructure Roadmap (hereafter referred to as Roadmap) looks forward and assumes that the technical challenges and vehicle performance improvements set forth in the EV Everywhere Grand Challenge will be met. The Roadmap identifies and prioritizes deployment of charging infrastructure in support of this charging infrastructure objective for the EV Everywhere Grand Challenge
Numerical analysis of finite Debye-length effects in induced-charge electro-osmosis.
Gregersen, Misha Marie; Andersen, Mathias Baekbo; Soni, Gaurav; Meinhart, Carl; Bruus, Henrik
2009-06-01
For a microchamber filled with a binary electrolyte and containing a flat unbiased center electrode at one wall, we employ three numerical models to study the strength of the resulting induced-charge electro-osmotic (ICEO) flow rolls: (i) a full nonlinear continuum model resolving the double layer, (ii) a linear slip-velocity model not resolving the double layer and without tangential charge transport inside this layer, and (iii) a nonlinear slip-velocity model extending the linear model by including the tangential charge transport inside the double layer. We show that, compared to the full model, the slip-velocity models significantly overestimate the ICEO flow. This provides a partial explanation of the quantitative discrepancy between observed and calculated ICEO velocities reported in the literature. The discrepancy increases significantly for increasing Debye length relative to the electrode size, i.e., for nanofluidic systems. However, even for electrode dimensions in the micrometer range, the discrepancies in velocity due to the finite Debye length can be more than 10% for an electrode of zero height and more than 100% for electrode heights comparable to the Debye length.
Discussion of Carbon Emissions for Charging Hot Metal in EAF Steelmaking Process
Yang, Ling-zhi; Jiang, Tao; Li, Guang-hui; Guo, Yu-feng
2017-07-01
As the cost of hot metal is reduced for iron ore prices are falling in the international market, more and more electric arc furnace (EAF) steelmaking enterprises use partial hot metal instead of scrap as raw materials to reduce costs and the power consumption. In this paper, carbon emissions based on 1,000 kg molten steel by charging hot metal in EAF steelmaking is studied. Based on the analysis of material and energy balance calculation in EAF, the results show that 146.9, 142.2, 137.0, and 130.8 kg/t of carbon emissions are produced at a hot metal ratio of 0 %, 30 %, 50 %, and 70 %, while 143.4, 98.5, 65.81, and 31.5 kg/t of carbon emissions are produced at a hot metal ratio of 0 %, 30 %, 50 %, and 70 % by using gas waste heat utilization (coal gas production) for EAF steelmaking unit process. However, carbon emissions are increased by charging hot metal for the whole blast furnace-electric arc furnace (BF-EAF) steelmaking process. In the condition that the hot metal produced by BF is surplus, as carbon monoxide in gas increased by charging hot metal, the way of coal gas production can be used for waste heat utilization, which reduces carbon emissions in EAF steelmaking unit process.
Vacuum polarization and renormalized charge in ν-dimensions
International Nuclear Information System (INIS)
Marinho Junior, R.M.; Lucinda, J.
1984-01-01
The expression for the vacuum polarization is obtained for any momentum transfer in ν dimensions. Using the Wilson loop for QED, the renormalized electric charge in ν dimensions is calculated. (Author) [pt
Effects of acid concentration on intramolecular charge transfer ...
Indian Academy of Sciences (India)
rate. Time-dependent density functional theory calculations have been performed to understand the observed spectroscopic results. Keywords. Intramolecular charge transfer; absorption and fluorescence; time resolved fluorescence measurements; acid concentration dependence; time-dependent density functional theory.
Techniques used for charged particle nuclear data evaluation at CNDC
International Nuclear Information System (INIS)
Zhuang Youxiang; Sun Zuxun
1993-01-01
The methods and techniques used for Charged Particle Nuclear Data (CPND) evaluation at Chinese Nuclear Data Center (CNDC) are summarized, including compilation and evaluation of experimental data, nuclear reaction theory and model calculation, systematics research and comprehensive recommendation etc
International Nuclear Information System (INIS)
Turlay, R.
1979-01-01
In this review of charged weak currents I shall concentrate on inclusive high energy neutrino physics. There are surely still things to learn from the low energy weak interaction but I will not discuss it here. Furthermore B. Tallini will discuss the hadronic final state of neutrino interactions. Since the Tokyo conference a few experimental results have appeared on charged current interaction, I will present them and will also comment on important topics which have been published during the last past year. (orig.)
International Nuclear Information System (INIS)
Hines, D.F.; Frankel, N.E.
1979-01-01
The charged Bose has been previously studied as a many body problem of great intrinsic interest which can also serve as a model of some real physical systems, for example, superconductors, white dwarf stars and neutron stars. In this article the excitation spectrum of a relativistic spin-zero charged Bose gas is obtained in a dielectric response formulation. Relativity introduces a dip in the spectrum and consequences of this dip for the thermodynamic functions are discussed
Hellström, Matti; Spångberg, Daniel; Hermansson, Kersti
2015-12-15
We assess the consequences of the interface model-embedded-cluster or periodic-slab model-on the ability of DFT calculations to describe charge transfer (CT) in a particularly challenging case where periodic-slab calculations indicate a delocalized charge-transfer state. Our example is Cu atom adsorption on ZnO(10(1)0), and in fact the periodic slab calculations indicate three types of CT depending on the adsorption site: full CT, partial CT, and no CT. Interestingly, when full CT occurs in the periodic calculations, the calculated Cu atom adsorption energy depends on the underlying ZnO substrate supercell size, since when the electron enters the ZnO it delocalizes over as many atoms as possible. In the embedded-cluster calculations, the electron transferred to the ZnO delocalizes over the entire cluster region, and as a result the calculated Cu atom adsorption energy does not agree with the value obtained using a large periodic supercell, but instead to the adsorption energy obtained for a periodic supercell of roughly the same size as the embedded cluster. Different density functionals (of GGA and hybrid types) and basis sets (local atom-centered and plane-waves) were assessed, and we show that embedded clusters can be used to model Cu adsorption on ZnO(10(1)0), as long as care is taken to account for the effects of CT. © 2015 Wiley Periodicals, Inc.
On the hierarchy of partially invariant submodels of differential equations
Golovin, Sergey V.
2007-01-01
It is noticed, that partially invariant solution (PIS) of differential equations in many cases can be represented as an invariant reduction of some PIS of the higher rank. This introduce a hierarchic structure in the set of all PISs of a given system of differential equations. By using this structure one can significantly decrease an amount of calculations required in enumeration of all PISs for a given system of partially differential equations. An equivalence of the two-step and the direct ...
Robinson, Paul A., Jr.
1988-01-01
Charged-particle probe compact and consumes little power. Proposed modification enables metal oxide/semiconductor field-effect transistor (MOSFET) to act as detector of static electric charges or energetic charged particles. Thickened gate insulation acts as control structure. During measurements metal gate allowed to "float" to potential of charge accumulated in insulation. Stack of modified MOSFET'S constitutes detector of energetic charged particles. Each gate "floats" to potential induced by charged-particle beam penetrating its layer.
Magnetically charged calorons with non-trivial holonomy
Kato, Takumi; Nakamula, Atsushi; Takesue, Koki
2018-06-01
Instantons in pure Yang-Mills theories on partially periodic space R^3× {S}^1 are usually called calorons. The background periodicity brings on characteristic features of calorons such as non-trivial holonomy, which plays an essential role for confinement/deconfinement transition in pure Yang-Mills gauge theory. For the case of gauge group SU(2), calorons can be interpreted as composite objects of two constituent "monopoles" with opposite magnetic charges. There are often the cases that the two monopole charges are unbalanced so that the calorons possess net magnetic charge in R3. In this paper, we consider several mechanism how such net magnetic charges appear for certain types of calorons through the ADHM/Nahm construction with explicit examples. In particular, we construct analytically the gauge configuration of the (2 , 1)-caloron with U(1)-symmetry, which has intrinsically magnetic charge.
On Degenerate Partial Differential Equations
Chen, Gui-Qiang G.
2010-01-01
Some of recent developments, including recent results, ideas, techniques, and approaches, in the study of degenerate partial differential equations are surveyed and analyzed. Several examples of nonlinear degenerate, even mixed, partial differential equations, are presented, which arise naturally in some longstanding, fundamental problems in fluid mechanics and differential geometry. The solution to these fundamental problems greatly requires a deep understanding of nonlinear degenerate parti...
[Acrylic resin removable partial dentures
Baat, C. de; Witter, D.J.; Creugers, N.H.J.
2011-01-01
An acrylic resin removable partial denture is distinguished from other types of removable partial dentures by an all-acrylic resin base which is, in principle, solely supported by the edentulous regions of the tooth arch and in the maxilla also by the hard palate. When compared to the other types of
Partial Epilepsy with Auditory Features
Directory of Open Access Journals (Sweden)
J Gordon Millichap
2004-07-01
Full Text Available The clinical characteristics of 53 sporadic (S cases of idiopathic partial epilepsy with auditory features (IPEAF were analyzed and compared to previously reported familial (F cases of autosomal dominant partial epilepsy with auditory features (ADPEAF in a study at the University of Bologna, Italy.
International Nuclear Information System (INIS)
Purkait, M
2009-01-01
State selective charge transfer and excitation cross sections for collisions of Ne q+ (q = 1-10) with atomic hydrogen are calculated within the framework of Classical Trajectory Monte Carlo (CTMC) method and Boundary Corrected Continuum Intermediate State (BCCIS) approximation.
Distribution of electric field and charge collection in silicon strip detectors
International Nuclear Information System (INIS)
Anokhin, I.E.; Zinets, O.S.
1995-01-01
The distribution of electric field in silicon strip detectors is analyzed in the case of dull depletion as well as for partial depletion. Influence of inhomogeneous electric fields on the charge collection and performances of silicon strip detectors is discussed
Perturbation calculations with Wilson loop
International Nuclear Information System (INIS)
Peixoto Junior, L.B.
1984-01-01
We present perturbative calculations with the Wilson loop (WL). The dimensional regularization method is used with a special attention concerning to the problem of divergences in the WL expansion in second and fourth orders, in three and four dimensions. We show that the residue in the pole, in 4d, of the fourth order graphs contribution sum is important for the charge renormalization. We compute up to second order the exact expression of the WL, in three-dimensional gauge theories with topological mass as well as its assimptotic behaviour for small and large distances. the author [pt
Fuel and combustion stratification study of Partially Premixed Combustion
Izadi Najafabadi, M.; Dam, N.; Somers, B.; Johansson, B.
2016-01-01
Relatively high levels of stratification is one of the main advantages of Partially Premixed Combustion (PPC) over the Homogeneous Charge Compression Ignition (HCCI) concept. Fuel stratification smoothens heat release and improves controllability of this kind of combustion. However, the lack of a clear definition of “fuel and combustion stratifications” is obvious in literature. Hence, it is difficult to compare stratification levels of different PPC strategies or other combustion concepts. T...
Rocket measurement of auroral partial parallel distribution functions
Lin, C.-A.
1980-01-01
The auroral partial parallel distribution functions are obtained by using the observed energy spectra of electrons. The experiment package was launched by a Nike-Tomahawk rocket from Poker Flat, Alaska over a bright auroral band and covered an altitude range of up to 180 km. Calculated partial distribution functions are presented with emphasis on their slopes. The implications of the slopes are discussed. It should be pointed out that the slope of the partial parallel distribution function obtained from one energy spectra will be changed by superposing another energy spectra on it.
Partial twisting for scalar mesons
International Nuclear Information System (INIS)
Agadjanov, Dimitri; Meißner, Ulf-G.; Rusetsky, Akaki
2014-01-01
The possibility of imposing partially twisted boundary conditions is investigated for the scalar sector of lattice QCD. According to the commonly shared belief, the presence of quark-antiquark annihilation diagrams in the intermediate state generally hinders the use of the partial twisting. Using effective field theory techniques in a finite volume, and studying the scalar sector of QCD with total isospin I=1, we however demonstrate that partial twisting can still be performed, despite the fact that annihilation diagrams are present. The reason for this are delicate cancellations, which emerge due to the graded symmetry in partially quenched QCD with valence, sea and ghost quarks. The modified Lüscher equation in case of partial twisting is given
Approach for partial derivatives of the J (ξ, β) function in respect to β
International Nuclear Information System (INIS)
Martinez, A.S.; Monteiro, M.A.M.
1989-01-01
An approximated method for the calculation of the J (ξ, β) function, and its partial derivatives in respect to β, is presented in this paper. The J (ξ, β) - function and its partial derivatives are frequently used in the resonance integrals calculations. The results obtained with the present approximated method are found to be in good agreement with benchmark results. (author) [pt
Treatment of Ion-Atom Collisions Using a Partial-Wave Expansion of the Projectile Wavefunction
Wong, T. G.; Foster, M.; Colgan, J.; Madison, D. H.
2009-01-01
We present calculations of ion-atom collisions using a partial-wave expansion of the projectile wavefunction. Most calculations of ion-atom collisions have typically used classical or plane-wave approximations for the projectile wavefunction, since partial-wave expansions are expected to require prohibitively large numbers of terms to converge…
Charge-transport simulations in organic semiconductors
Energy Technology Data Exchange (ETDEWEB)
May, Falk
2012-07-06
In this thesis we have extended the methods for microscopic charge-transport simulations for organic semiconductors, where weak intermolecular interactions lead to spatially localized charge carriers, and the charge transport occurs as an activated hopping process between diabatic states. In addition to weak electronic couplings between these states, different electrostatic environments in the organic material lead to a broadening of the density of states for the charge energies which limits carrier mobilities. The contributions to the method development include (i) the derivation of a bimolecular charge-transfer rate, (ii) the efficient evaluation of intermolecular (outer-sphere) reorganization energies, (iii) the investigation of effects of conformational disorder on intramolecular reorganization energies or internal site energies and (iv) the inclusion of self-consistent polarization interactions for calculation of charge energies. These methods were applied to study charge transport in amorphous phases of small molecules used in the emission layer of organic light emitting diodes (OLED). When bulky substituents are attached to an aromatic core in order to adjust energy levels or prevent crystallization, a small amount of delocalization of the frontier orbital to the substituents can increase electronic couplings between neighboring molecules. This leads to improved charge-transfer rates and, hence, larger charge-mobility. We therefore suggest using the mesomeric effect (as opposed to the inductive effect) when attaching substituents to aromatic cores, which is necessary for example in deep blue OLEDs, where the energy levels of a host molecule have to be adjusted to those of the emitter. Furthermore, the energy landscape for charges in an amorphous phase cannot be predicted by mesoscopic models because they approximate the realistic morphology by a lattice and represent molecular charge distributions in a multipole expansion. The microscopic approach shows that
A revised calculational model for fission
Energy Technology Data Exchange (ETDEWEB)
Atchison, F
1998-09-01
A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)
FRELIB, Failure Reliability Index Calculation
International Nuclear Information System (INIS)
Parkinson, D.B.; Oestergaard, C.
1984-01-01
1 - Description of problem or function: Calculation of the reliability index given the failure boundary. A linearization point (design point) is found on the failure boundary for a stationary reliability index (min) and a stationary failure probability density function along the failure boundary, provided that the basic variables are normally distributed. 2 - Method of solution: Iteration along the failure boundary which must be specified - together with its partial derivatives with respect to the basic variables - by the user in a subroutine FSUR. 3 - Restrictions on the complexity of the problem: No distribution information included (first-order-second-moment-method). 20 basic variables (could be extended)