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

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.

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

Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

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.

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

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

[Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions].

Science.gov (United States)

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.

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

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

Science.gov (United States)

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.

Lifetimes of partial charge transfer exciplexes of 9-cyanophenanthrene and 9-cyanoanthracene

OpenAIRE

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...

Charge calculation studies done on a single walled carbon nanotube using MOPAC

Science.gov (United States)

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

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.

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

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

Science.gov (United States)

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

Multigrid Algorithms for the Fast Calculation of Space-Charge Effects in Accelerator Design

NARCIS (Netherlands)

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

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

Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

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.

The influence of spherical cavity surface charge distribution on the sequence of partial discharge events

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.

The influence of spherical cavity surface charge distribution on the sequence of partial discharge events

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.

Direct Calculation of the Scattering Amplitude Without Partial Wave Analysis

Science.gov (United States)

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.

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.

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.

Partial Molar Volumes of Aqua Ions from First Principles.

Science.gov (United States)

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.

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

Calculating potential of mean force between like-charged nanoparticles: A comprehensive study on salt effects

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.

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.

Calculating and optimizing inter-electrode capacitances of charge division microchannel plate detectors

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.

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.

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.

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...

Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

NARCIS (Netherlands)

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

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

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.

Effects of dust-charge fluctuations on the potential of an array of projectiles in a partially ionized dusty plasma

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

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.

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

The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

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

[Clinical study and pathological examination on the treatment of deep partial thickness burn wound with negative charge aerosol].

Science.gov (United States)

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.

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

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.

Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

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.

Investigations of charge-changing processes for light proton-rich nuclei on carbon and solid-hydrogen targets

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.

A Maple Program That Illustrates the Effect of pH on Peptide Charge

Science.gov (United States)

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.

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.)

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

Science.gov (United States)

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.

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

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

Calculating method for confinement time and charge distribution of ions in electron cyclotron resonance sources

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

Calculation of Spectra of Neutrons and Charged Particles Produced in a Target of a Neutron Generator

Science.gov (United States)

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.

Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations

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

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)

Development of the balance equations model for calculation of ion charge-state distribution in ECR ion sources

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

Dirac-Fock-Slater calculations on the geometric and electronic structure of neutral and multiply charged C60 fullerenes

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

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.

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.

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

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

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

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

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...

Longitudinal safety evaluation of electric vehicles with the partial wireless charging lane on freeways.

Science.gov (United States)

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.

Calculation of Scattering Amplitude Without Partial Analysis. II; Inclusion of Exchange

Science.gov (United States)

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.

Measurements of Total and Partial Charge-changing Cross Sections for 200-400 MeV/nucleon 12C in Water and Polycarbonate

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.

CDW-EIS theoretical calculations of projectile deflection for single ionization in highly charged ion-atom collisions

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

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II: Inclusion of Exchange

Science.gov (United States)

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.

Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: a partially perturbative density functional theory study.

Science.gov (United States)

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.

Charge-Transfer Processes in Warm Dense Matter: Selective Spectral Filtering for Laser-Accelerated Ion Beams

Science.gov (United States)

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.

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.

Calculations of charged-particle recoils, slowing-down spectra, LET and event-size distributions for fast neutrons and comparisons with measurements

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)

Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

Science.gov (United States)

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.

Influence of system size on simulated charge mobility in amorphous films of tris(8-hydroxyquinolinato)aluminium (Alq3)

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.

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.

Charge-transfer energy in the water-hydrogen molecular aggregate revealed by molecular-beam scattering experiments, charge displacement analysis, and ab initio calculations.

Science.gov (United States)

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.

Characteristics of Charging and Collection of 10-nm-Class Ultrafine Nanoparticles in an Electrostatic Precipitator

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

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

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)

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

Science.gov (United States)

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).

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

Science.gov (United States)

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.

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.

Charge mechanism analysis of lithium ion secondary battery. X-ray absorption spectroscopy and first-principles calculations

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)

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

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.

Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT

Science.gov (United States)

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).

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

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...

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

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...

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

DNA condensation by partially acetylated poly(amido amine) dendrimers: effects of dendrimer charge density on complex formation.

Science.gov (United States)

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.

DNA Condensation by Partially Acetylated Poly(amido amine Dendrimers: Effects of Dendrimer Charge Density on Complex Formation

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.

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

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.

High rate partial-state-of-charge operation of VRLA batteries

Science.gov (United States)

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

Charge transfer and partial pinning at the contacts as the origin of a double dip in the transfer characteristics of graphene-based field-effect transistors

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.

Design of a Software for Calculating Isoelectric Point of a Polypeptide According to Their Net Charge Using the Graphical Programming Language LabVIEW

Science.gov (United States)

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…

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

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.

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...

How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

Science.gov (United States)

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

How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

Science.gov (United States)

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

Generic calculation of two-body partial decay widths at the full one-loop level

Science.gov (United States)

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.

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

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.

Isotopic and velocity distributions of {sub 83}Bi produced in charge-pickup reactions of {sup 208}{sub 82}PB at 1 A GeV

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.)

Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

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.

Turbulent piloted partially-premixed flames with varying levels of O2/N2: stability limits and PDF calculations

Science.gov (United States)

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.

Modeling charge collection efficiency degradation in partially depleted GaAs photodiodes using the 1- and 2-carrier Hecht equations

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.

Modeling charge collection efficiency degradation in partially depleted GaAs photodiodes using the 1- and 2-carrier Hecht equations

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.

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.)

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

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.

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

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.

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.

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.

Finite volume for three-flavour Partially Quenched Chiral Perturbation Theory through NNLO in the meson sector

Science.gov (United States)

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.

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...

Inclusive charged-current neutrino-nucleus reactions calculated with the relativistic quasiparticle random-phase approximation

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

Calculation of the energy of explosives with a partial reaction model. Comparison with cylinder test data

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.)

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

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

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

Science.gov (United States)

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

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

Science.gov (United States)

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

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)

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)

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+ → 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.

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

Science.gov (United States)

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.

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

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...

Charge Transfer in Collisions of S^4+ with H.

Science.gov (United States)

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

Combustion characteristics of lemongrass (Cymbopogon flexuosus oil in a partial premixed charge compression ignition engine

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.

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....

KOP program for calculating cross sections of neutron and charged particle interactions with atomic nuclei using the optical model

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

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)

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.

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...

Influence of expander components on the processes at the negative plates of lead-acid cells on high-rate partial-state-of-charge cycling. Part II. Effect of carbon additives on the processes of charge and discharge of negative plates

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

The electric strength of high-voltage transformers insulation at effect of partial dischargers

International Nuclear Information System (INIS)

Khoshravan, E.; Zeraatparvar, A.; Gashimov, A.M.; Mehdizadeh, R.N.

2001-01-01

Full text : In paper the change of electric strength of high-voltage transformers insulation at the effect of partial discharges with space charge accumulation was investigated. It is revealed that the effect of partial discharges of insulation materials results the reduction of their pulsing electric strength which can restore the own initial value at releasing of saved charge the volume of a material under condition of absence the ineversible structural changes in it. Researches of high-voltage transformers insulation's non-failure operation conditions show, that at increasing of insulation work time in a strong electrical field the reduction of average breakdown voltages with simultaneous increasing of spread in discharge voltage values takes place. It authentically testifies to reduction of short-time discharge voltage of insulation materials during their electrical aging. As the basic reason of insulation electrical aging the partial discharges occurring in gas cavities inside insulation were considered. It is known that the space charges will be formed in insulation elements of high-voltage devices which effects in dielectrical property of these elements including the electric strength and the space charge formation can occur also at partial discharges in an alternating voltage while the service of high-voltage transformers. In the given work the experiments in revealing separate influence partial discharges in pulsing electric strength of insulation materials at presence and at absence inside them the space charge were spent

Electron-beam-charged dielectrics: Internal charge distribution

Science.gov (United States)

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.

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

On the calculation of the structure of charge-stabilized colloidal dispersions using density-dependent potentials

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)

Design of a software for calculating isoelectric point of a polypeptide according to their net charge using the graphical programming language LabVIEW.

Science.gov (United States)

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.

Nonlinear effects at volume charge polarization and calculation of the structure radiation changes in the crystals with hydrogen bonds

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

Forensic analysis of explosions: Inverse calculation of the charge mass

NARCIS (Netherlands)

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

Charge Transport Along Phenylenevinylene Molecular Wires

OpenAIRE

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 Mathematical Method to Calculate Tumor Contact Surface Area: An Effective Parameter to Predict Renal Function after Partial Nephrectomy.

Science.gov (United States)

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.

Tuned and Balanced Redistributed Charge Scheme for Combined Quantum Mechanical and Molecular Mechanical (QM/MM) Methods and Fragment Methods: Tuning Based on the CM5 Charge Model.

Science.gov (United States)

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

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)

A space-charge treatment of the increased concentration of reactive species at the surface of a ceria solid solution

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)

Charge dependence and charge asymmetry in the nucleon-nucleon interaction due to processes involving Δ's

International Nuclear Information System (INIS)

Wells, T.B.

1978-01-01

The charge dependence and charge asymmetry of the nucleon-nucleon force arising from the exchange of a pion and a photon with the excitation of a nucleon resonance [Δ(1236)] is calculated. This charge dependence and asymmetry is studied through its effects on the 1 S nucleon-nucleon scattering lengths. The complexity of the calculation forces the use of approximations. The calculation is performed first with a pole approximation for the resonance and a second time with a Chew-Low description of the resonance. Both calculations neglect nuclear recoil. Estimates of this effect are made. The changes in the scattering lengths are small ( +- / 2 = 1.0225 G/sub π 0 / 2 will explain the proton-neutron scattering length

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.

Science.gov (United States)

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 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

The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations

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.

Understanding CO-stripping mechanism from Ni{sub UPD}/Pt(1 1 0) in view of the measured nickel formal partial charge number upon underpotential deposition on platinum surfaces in sulphate media

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

Routine average effective charge calculation using visible Bremsstrahlung emission and comparison with the impurity transport code of Tore Supra

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

Partial molar volumes and partial molar adiabatic compressibilities of a short chain perfluorosurfactant: Sodium heptafluorobutyrate in aqueous solutions at different temperatures

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.

Partial molar volumes and partial molar adiabatic compressibilities of a short chain perfluorosurfactant: Sodium heptafluorobutyrate in aqueous solutions at different temperatures

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

Communication from the CRE relative to the calculation of the charges of the power production public utility for the year 2002; Communication de la CRE relative au calcul des charges du service public de la production d'electricite pour l'annee 2002

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.)

Charge states of ions, and mechanisms of charge ordering transitions

Science.gov (United States)

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 transport problem

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

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

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

Science.gov (United States)

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.

Micro-hybrid electric vehicle application of valve-regulated lead-acid batteries in absorbent glass mat technology: Testing a partial-state-of-charge operation strategy

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)

Micro-hybrid electric vehicle application of valve-regulated lead-acid batteries in absorbent glass mat technology: Testing a partial-state-of-charge operation strategy

Science.gov (United States)

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.

Extended model of bond charges and its application in calculation of optical properties of crystals with different types of chemical bonds

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)

Charge-Dipole Acceleration of Polar Gas Molecules towards Charged Nanoparticles: Involvement in Powerful Charge-Induced Catalysis of Heterophase Chemical Reactions and Ball Lightning Phenomenon

Directory of Open Access Journals (Sweden)

Oleg Meshcheryakov

2010-01-01

Full Text Available In humid air, the substantial charge-dipole attraction and electrostatic acceleration of surrounding water vapour molecules towards charged combustible nanoparticles cause intense electrostatic hydration and preferential oxidation of these nanoparticles by electrostatically accelerated polar water vapour molecules rather than nonaccelerated nonpolar oxygen gas molecules. Intense electrostatic hydration of charged combustible nanoparticles converts the nanoparticle's oxide-based shells into the hydroxide-based electrolyte shells, transforming these nanoparticles into reductant/air core-shell nanobatteries, periodically short-circuited by intraparticle field and thermionic emission. Partially synchronized electron emission breakdowns within trillions of nanoparticles-nanobatteries turn a cloud of charged nanoparticles-nanobatteries into a powerful radiofrequency aerosol generator. Electrostatic oxidative hydration and charge-catalyzed oxidation of charged combustible nanoparticles also contribute to a self-oscillating thermocycling process of evolution and periodic autoignition of inflammable gases near to the nanoparticle's surface. The described effects might be of interest for the improvement of certain nanotechnological heterophase processes and to better understand ball lightning phenomenon.

A dynamic method for charging-up calculations: the case of GEM

CERN Document Server

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...

Numerical analysis of finite Debye-length effects in induced-charge electro-osmosis.

Science.gov (United States)

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.

Implementação computacional do modelo carga-fluxo de carga-fluxo de dipolo para cálculo e interpretação das intensidades do espectro infravermelho Computational implementation of the model charge-charge flux-dipole flux for calculation and analysis of infrared intensities

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.

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

Ewald Electrostatics for Mixtures of Point and Continuous Line Charges.

Science.gov (United States)

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.

Effects of nonequilibrated topological charge distributions on pseudoscalar meson masses and decay constants

Science.gov (United States)

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.

Calcul de trajectoires d'ions dans un faisceau a trois dimensions soumis a la charge d'space. Application aux sources d'ions

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)

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%.

The effect of partial shading on dye-sensitized solar cell module characteristics

International Nuclear Information System (INIS)

Pan, Bin; Weng, Jian; Chen, Shuanghong; Huang, Yang; Dai, Songyuan

2014-01-01

The dye-sensitized solar cell (DSC) is a kind of novel solar cell with prospects for building integrated photovoltaic applications. In some situations, a DSC module may work under partial shading conditions, and subsequently the module temperature and I–V characteristics change. In this work, the effect of partial shading on DSC module characteristics is experimentally studied and the temperature and electric output of the partially shaded DSC module are measured. The variations of module temperature and output performance are analyzed under short circuit conditions and a normal operating mode of charging battery. Furthermore, the stability of the partially shaded DSC module is also evaluated. It is found that the temperature rise of the DSC module caused by partial shading is slower and much smaller than the silicon solar cell, and the characteristics of the single DSC that suffered from short-term shading remain stable. For a DSC module operating in charging mode, the maximum power point and working point change when a shadow appears. (paper)

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.

Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides

International Nuclear Information System (INIS)

Yang, Zhong-Zhi; Lin, Xiao-Ting; Zhao, Dong-Xia

2016-01-01

Highlights: • ABEEMσπ/MM method can be used to fast and accurately calculate the molecular total energy. • The energy obtained by ABEEMσπ/MM is in fair agreement with those from MP2/6-311++G(d, p). • ABEEMσπ charge can represent the anisotropy of the partial atomic charge. - Abstract: A new ABEEMσπ/MM method for fast calculation of molecular total energy is established by combining ABEEMσπ model with force field representation, where ABEEMσπ is the atom-bond electronegativity equalization model at the σπ level. The calibrated parameters are suitable and transferable. This paper demonstrates that the total molecular energies for series of alcohols, aldehydes, carboxylic acids and peptides calculated by ABEEMσπ/MM method are in fair agreement with those obtained from calculations of ab initio MP2/6-311++G(d, p) method with mean absolute deviation (MAD) being 1.45 kcal/mol and their linear correlation coefficients being 1.0000. Thus it opens good prospects for wide applications to chemical and biological systems.

Transverse acceptance calculation for continuous ion beam injection into the electron beam ion trap charge breeder of the ReA post-accelerator

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}.

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.

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 ...

Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L3 -edge Soft X-ray Emission Spectra.

Science.gov (United States)

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.

Charge exchange in slow collisions of multiply charged ions with atoms

International Nuclear Information System (INIS)

Presnyakov, L.P.; Uskov, D.B.; Janev, R.K.

1982-01-01

Single-electron charge exchange between ions having a charge Z>6 and atoms is considered at relative velocities v< Z/sup 1/2/. An analytic method is developed for the solution of a multilevel problem that is a generalization of the decay model and of the approximation of nonadiabatic coupling between two states. Expressions are obtained for the reaction-product distributions in the principal and angular quantum numbers. The calculated total cross sections agree well with the experimental data on charge exchange of hydrogen atoms and molecules with nuclei. The theory describes the oscillations of the total cross section against the background of a monotonic growth as the charge is increased

Charge exchange of hydrogen atoms with multiply charged ions in a hot plasma

International Nuclear Information System (INIS)

Abramov, V.A.; Baryshnikov, F.F.; Lisitsa, V.S.

1980-08-01

The symmetry properties of the hydrogen atom are used to calculate the charge exchange cross-sections sigma of hydrogen with the nuclei of multiply charged ions, allowance being made for the degeneration of final states. If the transitions between these states produced by rotation of the internuclear axis are taken into account, there is a qualitative change in the dependence of sigma on v for low values of v (a gradual decrease in the cross-section instead of the exponential one in the Landau-Zener model) and also a considerable increase in the peak cross-section. The cross-sections are calculated for a wide range of velocities and charge values Z. It is shown that the cross-section may be approximated to within approximately 9 /v).10 -15 cm 2 for Z>=18 (v in cm/s). A detailed comparison with the calculations of various authors is performed. The distribution of final states over orbital angular momenta is found. A calculation is made of variation in the spectral line intensities of the ion O +7 with injection of a neutral hydrogen beam in conditions similar to the experimental conditions on the ORMAK facility. (author)

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

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.

Finite-volume and partial quenching effects in the magnetic polarizability of the neutron

Science.gov (United States)

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.

Measurement and Calculation of Absolute Single- and Multiple-Charge-Exchange Cross Sections for Fe^q+ Ions Impacting CO and CO₂

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.

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.

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.

Rebounding of a shaped-charge jet

Science.gov (United States)

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.

Influence of bulk dielectric polarization upon partial discharge transients effect of heterogeneous dielectric geometry

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...

Charge Islands Through Tunneling

Science.gov (United States)

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.

Interfacial electronic charge transfer and density of states in short period Cu/Cr multilayers; TOPICAL

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

Composite space charge density functions for the calculation of gamma sensitivity of self-powered neutron detectors, using Warren's model

Science.gov (United States)

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.

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

Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure.

Science.gov (United States)

Thorwirth, Sven; Mück, Leonie Anna; Gauss, Jürgen; Tamassia, Filippo; Lattanzi, Valerio; McCarthy, Michael C

2011-06-02

Silicon oxysulfide, OSiS, and seven of its minor isotopic species have been characterized for the first time in the gas phase at high spectral resolution by means of Fourier transform microwave spectroscopy. The equilibrium structure of OSiS has been determined from the experimental data using calculated vibration-rotation interaction constants. The structural parameters (rO-Si = 1.5064 Å and rSi-S = 1.9133 Å) are in very good agreement with values from high-level quantum chemical calculations using coupled-cluster techniques together with sophisticated additivity and extrapolation schemes. The bond distances in OSiS are very short in comparison with those in SiO and SiS. This unexpected finding is explained by the partial charges calculated for OSiS via a natural population analysis. The results suggest that electrostatic effects rather than multiple bonding are the key factors in determining bonding in this triatomic molecule. The data presented provide the spectroscopic information needed for radio astronomical searches for OSiS.

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

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.)

Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state.

Science.gov (United States)

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.

Analytical charge control model for AlGaN/GaN MIS-HFETs including an undepleted barrier layer

Energy Technology Data Exchange (ETDEWEB)

Shenghui, Lu; Jiangfeng, Du; Qian, Luo; Qi, Yu; Wei, Zhou; Jianxin, Xia; Mohua, Yang, E-mail: lushenghui@sohu.co [State key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China)

2010-09-15

An analytical charge control model considering the insulator/AlGaN interface charge and undepleted Al-GaN barrier layer is presented for AlGaN/GaN metal-insulator-semiconductor heterostructure field effect transistors (MIS-HFETs) over the entire operation range of gate voltage. The whole process of charge control is analyzed in detail and partitioned into four regions: I-full depletion, II-partial depletion, III-neutral region and IV-electron accumulation at the insulator/AlGaN interface. The results show that two-dimensional electron gas (2DEG) saturates at the boundary of region II/III and the gate voltage should not exceed the 2DEG saturation voltage in order to keep the channel in control. In addition, the span of region II accounts for about 50% of the range of gate voltage before 2DEG saturates. The good agreement of the calculated transfer characteristic with the measured data confirms the validity of the proposed model. (semiconductor devices)

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

Science.gov (United States)

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.

Electrostatic field and charge distribution in small charged dielectric droplets

Science.gov (United States)

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

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.

Photoinduced intramolecular charge transfer (ICT) reaction in trans-methyl p-(dimethylamino) cinnamate: A combined fluorescence measurement and quantum chemical calculations

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.

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.)

Calculation of the decay rate of tachyonic neutrinos against charged-lepton-pair and neutrino-pair Cerenkov radiation

Science.gov (United States)

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.

A deterministic partial differential equation model for dose calculation in electron radiotherapy.

Science.gov (United States)

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

Science.gov (United States)

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

Influence of bulk dielectric polarization upon partial discharge transients: Effect of void geometry and orientation

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...

First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5

International Nuclear Information System (INIS)

Thuy Linh, Tran Phan; Sakaue, Mamoru; Aspera, Susan Meñez; Alaydrus, Musa; Wungu, Triati Dewi Kencana; Hoang Linh, Nguyen; Kasai, Hideaki; Mohri, Takahiro; Ishihara, Tatsumi

2014-01-01

By using first-principles calculations based on the density functional theory, we investigated the doping effects of alkaline-earth metals (Ba, Sr and Ca) in monoclinic lanthanum germanate La 2 GeO 5 on its oxygen ion conduction. Although the lattice parameters of the doped systems changed due to the ionic radii mismatch, the crystal structures remained monoclinic. The contribution of each atomic orbital to electronic densities of states was evaluated from the partial densities of states and partial charge densities. It was confirmed that the materials behaved as ionic crystals comprising of cations of La and dopants and anions of oxygen and covalently formed GeO 4 . The doping effect on the activation barrier for oxygen hopping to the most stable oxygen vacancy site was investigated by the climbing-image nudged elastic band method. By tracing the charge density change during the hopping, it was confirmed that the oxygen motion is governed by covalent interactions. The obtained activation barriers showed excellent quantitative agreements with an experiment for the Ca- and Sr-doped systems in low temperatures as well as the qualitative trend, including the Ba-doped system. (paper)

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.

Partial molar volume of proteins studied by the three-dimensional reference interaction site model theory.

Science.gov (United States)

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.

Magnetically charged calorons with non-trivial holonomy

Science.gov (United States)

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.

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

Smart electric vehicle (EV) charging and grid integration apparatus and methods

Science.gov (United States)

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

Science.gov (United States)

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

Propagation of partially coherent vector anomalous vortex beam in turbulent atmosphere

Science.gov (United States)

Zhang, Xu; Wang, Haiyan; Tang, Lei

2018-01-01

A theoretical model is proposed to describe a partially coherent vector anomalous vortex(AV) beam. Based on the extended Huygens-Fresnel principle, analytical propagation formula for the proposed beams in turbulent atmosphere is derived. The spectral properties of the partially coherent vector AV beam are explored by using the unified theory of coherence and polarization in detail. It is interesting to find that the turbulence of atmosphere and the source parameter of the partially coherent vector AV beam( order, topological charge, coherence length, beam waist size etc) have significantly impacted the propagation properties of the partially coherent vector AV beam in turbulent atmosphere.

The 11th Werner Brandt workshop on charged particle penetration phenomena

International Nuclear Information System (INIS)

1989-09-01

This report contains the following papers: energy loss of a charged particle moving near the surface of a superlattice; image states on insulators; potential barrier for tunneling electrons in STM; elastic and inelastic interaction in STEM; excitonic interaction in GaAs/GaA ell As quantum wells; recoil saturation of the self-energy in atomic systems; review of convoy electron phenomena; transport theory for convoy electrons and Rydberg electrons in solids; electron emission from collective excitation of solids by heavy ion impact; ECC cusp shapes for H + and He ++ on atomic and molecular targets; scanning tunneling microscopy and spectroscopy; new directions in scanning-tunneling microscopy; inner-shell excitation by channeled electrons; Cherenkov x-rays: recent experimental results; radiative electron capture; optical, mass, and auger spectra from e-bombarded KBr; calculated Bethe stopping powers for protons in metals; energy deposition by partially stripped ions; enhanced electron-capture and charge variation of molecular ions; electronic sputtering; mechanism of H n + and H - desorption during fast ion bombardment; on the calculation of wave-number vector- and frequency-dependent dielectric response function for cubic ice; a core plasma model of track structure in insulators; phase effects for electrons in liquid water and water vapor; physical and chemical interactions in irradiated water containing DNA; track core effects in heavy ion radiolysis; an analytic representation of the radial distribution of dose from energetic heavy ions in water, Si, LiF, and NaI; and calculated yields of ammonia in the radiolysis of deoxygenated solutions of glycylglycine

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

Resonant Frequency Calculation and Optimal Design of Peano Fractal Antenna for Partial Discharge Detection

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.

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)

Revisiting conserved charges in higher curvature gravitational theories

Science.gov (United States)

Ghodrati, M.; Hajian, K.; Setare, M. R.

2016-12-01

Restricting the covariant gravitational phase spaces to the manifold of parametrized families of solutions, the mass, angular momenta, entropies, and electric charges can be calculated by a single and simple method. In this method, which has been called the "solution phase space method," conserved charges are unambiguous and regular. Moreover, assuming the generators of the charges to be exact symmetries, entropies and other conserved charges can be calculated on almost arbitrary surfaces, not necessarily horizons or asymptotics. Hence, the first law of thermodynamics would be a local identity relating the exact symmetries to which the mass, angular momentum, electric charge, and entropy are attributed. In this paper, we apply this powerful method to the f( R) gravitational theories accompanied by the terms quadratic in the Riemann and Ricci tensors. Furthermore, conserved charges and the first law of thermodynamics for some of their black hole solutions are exemplified. The examples include warped AdS_3, charged static BTZ, and 3-dimensional z=3 Lifshitz black holes.

ABC's of pion charge exchange

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

Dielectric Response and Born Dynamic Charge of BN Nanotubes from Ab Initio Finite Electric Field Calculations

Science.gov (United States)

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).

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

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

Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

Science.gov (United States)

Golmohammadi, Hassan

2009-11-30

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

Discussion of Carbon Emissions for Charging Hot Metal in EAF Steelmaking Process

Science.gov (United States)

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.

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.

Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

Science.gov (United States)

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.

Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

Directory of Open Access Journals (Sweden)

B. Zygelman

2002-03-01

Full Text Available A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB method. Comparison is made among various collision partners, for equicharged systems, where it is illustrated that even for total charge transfer cross sections, scaling-laws do not exist for low-energy collisions (i.e. < 1 keV/amu. While various empirical scaling-laws are well known in the intermediateand high-energy regimes, the multi-electron configurations of the projectile ions results in a rich and varied low-energy dependence, requiring an explicit calculation for each collision-partner pair. Future charge transfer problems to be addressed with the combined SCVB-MOCC approach are briefly discussed.

Fuel and combustion stratification study of Partially Premixed Combustion

NARCIS (Netherlands)

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

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.

Threshold-Based Random Charging Scheme for Decentralized PEV Charging Operation in a Smart Grid.

Science.gov (United States)

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.

Observation of excited state charge transfer with fs/ps-CARS

International Nuclear Information System (INIS)

Blom, Alex Jason

2009-01-01

Excited state charge transfer processes are studied using the fs/ps-CARS probe technique. This probe allows for multiplexed detection of Raman active vibrational modes. Systems studied include Michler's Ketone, Coumarin 120, 4-dimethylamino-4(prime)-nitrostilbene, and several others. The vibrational spectrum of the para di-substituted benzophenone Michler's Ketone in the first excited singlet state is studied for the first time. It is found that there are several vibrational modes indicative of structural changes of the excited molecule. A combined experimental and theoretical approach is used to study the simplest 7-amino-4-methylcoumarin, Coumarin 120. Vibrations observed in FTIR and spontaneous Raman spectra are assigned using density functional calculations and a continuum solvation model is used to predict how observed modes are affected upon inclusion of a solvent. The low frequency modes of the excited state charge transfer species 4-dimethylamino-4(prime)-nitrostilbene are studied in acetonitrile. Results are compared to previous work on this molecule in the fingerprint region. Finally, several partially completed projects and their implications are discussed. These include the two photon absorption of Coumarin 120, nanoconfinement in cyclodextrin cavities and sensitization of titania nanoparticles

Observation of excited state charge transfer with fs/ps-CARS

Energy Technology Data Exchange (ETDEWEB)

Blom, Alex Jason [Iowa State Univ., Ames, IA (United States)

2009-01-01

Excited state charge transfer processes are studied using the fs/ps-CARS probe technique. This probe allows for multiplexed detection of Raman active vibrational modes. Systems studied include Michler's Ketone, Coumarin 120, 4-dimethylamino-4'-nitrostilbene, and several others. The vibrational spectrum of the para di-substituted benzophenone Michler's Ketone in the first excited singlet state is studied for the first time. It is found that there are several vibrational modes indicative of structural changes of the excited molecule. A combined experimental and theoretical approach is used to study the simplest 7-amino-4-methylcoumarin, Coumarin 120. Vibrations observed in FTIR and spontaneous Raman spectra are assigned using density functional calculations and a continuum solvation model is used to predict how observed modes are affected upon inclusion of a solvent. The low frequency modes of the excited state charge transfer species 4-dimethylamino-4{prime}-nitrostilbene are studied in acetonitrile. Results are compared to previous work on this molecule in the fingerprint region. Finally, several partially completed projects and their implications are discussed. These include the two photon absorption of Coumarin 120, nanoconfinement in cyclodextrin cavities and sensitization of titania nanoparticles.

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

Effect of fuel injection parameters on combustion stability and emissions of a mineral diesel fueled partially premixed charge compression ignition (PCCI) engine

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

Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory.

Science.gov (United States)

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

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/

Calculation of bulk charge and electric field profiles in one-open-face coaxial γ-detectors using experimental C-U characteristics

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)

Quark substructure approach to 4He charge distribution

International Nuclear Information System (INIS)

Wilets, L.; Alberg, M.A.; Pepin, S.; Stancu, F.; Carlson, J.; Koepf, W.

1997-01-01

We present a study of the 4 He charge distribution based on realistic nucleonic wave functions and incorporation of quark substructure. Any central depression of the proton point density seen in modern four-body calculations is too small by itself to lead to a correct description of the charge distribution of 4 He if folded with a fixed proton size parameter, as is usually done. We utilize six-quark structures calculated in the chromodielectric model for N-N interactions to find a swelling of the proton size as the internucleon distance decreases. This swelling is a result of the short-range dynamics in the N-N system. Using the independent pair approximation, the corresponding charge distribution of the proton is folded with the two-nucleon distribution generated from Green's function Monte Carlo calculations of the 4 He nucleonic wave function. We obtain a reasonably good fit to the experimental charge distribution of 4 He. Meson-exchange currents have not been included. copyright 1997 The American Physical Society

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)

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

Nature’s Particulate Matter with and without Charge and Travelling

NARCIS (Netherlands)

Ursem, W.N.J.

2016-01-01

Natures and anthropogenic particulates can travel long distances on wind flows, but negative electrical charge due to friction can increase dispersion. Models for calculations of distance travelling of biological particulate matter with and without charge are never been calculated in a theoretical

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)

DEVICE FOR CONTROL OF OXYGEN PARTIAL PRESSURE

Science.gov (United States)

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.

Improved numerical calculation of the generation of a neutral beam by charge transfer between chlorine ions/neutrals and a graphite surface

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)

Revisiting conserved charges in higher curvature gravitational theories

Energy Technology Data Exchange (ETDEWEB)

Ghodrati, M. [University of Michigan, Michigan Center for Theoretical Physics, Randall Laboratory of Physics, Ann Arbor, MI (United States); Hajian, K. [Institute for Research in Fundamental Sciences (IPM), School of Physics, P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of); Setare, M.R. [University of Kurdistan, Department of Science, Campus of Bijar, Bijar (Iran, Islamic Republic of)

2016-12-15

Restricting the covariant gravitational phase spaces to the manifold of parametrized families of solutions, the mass, angular momenta, entropies, and electric charges can be calculated by a single and simple method. In this method, which has been called the ''solution phase space method,'' conserved charges are unambiguous and regular. Moreover, assuming the generators of the charges to be exact symmetries, entropies and other conserved charges can be calculated on almost arbitrary surfaces, not necessarily horizons or asymptotics. Hence, the first law of thermodynamics would be a local identity relating the exact symmetries to which the mass, angular momentum, electric charge, and entropy are attributed. In this paper, we apply this powerful method to the f(R) gravitational theories accompanied by the terms quadratic in the Riemann and Ricci tensors. Furthermore, conserved charges and the first law of thermodynamics for some of their black hole solutions are exemplified. The examples include warped AdS{sub 3}, charged static BTZ, and 3-dimensional z = 3 Lifshitz black holes. (orig.)

Revisiting conserved charges in higher curvature gravitational theories

International Nuclear Information System (INIS)

Ghodrati, M.; Hajian, K.; Setare, M.R.

2016-01-01

Restricting the covariant gravitational phase spaces to the manifold of parametrized families of solutions, the mass, angular momenta, entropies, and electric charges can be calculated by a single and simple method. In this method, which has been called the ''solution phase space method,'' conserved charges are unambiguous and regular. Moreover, assuming the generators of the charges to be exact symmetries, entropies and other conserved charges can be calculated on almost arbitrary surfaces, not necessarily horizons or asymptotics. Hence, the first law of thermodynamics would be a local identity relating the exact symmetries to which the mass, angular momentum, electric charge, and entropy are attributed. In this paper, we apply this powerful method to the f(R) gravitational theories accompanied by the terms quadratic in the Riemann and Ricci tensors. Furthermore, conserved charges and the first law of thermodynamics for some of their black hole solutions are exemplified. The examples include warped AdS 3 , charged static BTZ, and 3-dimensional z = 3 Lifshitz black holes. (orig.)

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

Charge-scaling effect in ionic liquids from the charge-density analysis of N,N'-dimethylimidazolium methylsulfate.

Science.gov (United States)

Beichel, Witali; Trapp, Nils; Hauf, Christoph; Kohler, Oliver; Eickerling, Georg; Scherer, Wolfgang; Krossing, Ingo

2014-03-17

The charge scaling effect in ionic liquids was explored on the basis of experimental and theoretical chargedensity analyses of [C1MIM][C1SO4] employing the quantum theory of atoms in molecules (QTAIM) approach. Integrated QTAIM charges of the experimental (calculated) charge density of the cation and anion resulted in non-integer values of ±0.90 (±0.87) e. Efficient charge transfer along the bond paths of the hydrogen bonds between the imidazolium ring and the anion was considered as the origin of these reduced charges. In addition, a detailed QTAIM analysis of the bonding situation in the [C1SO4]- anion revealed the presence of negative πO→σ*S-O hyperconjugation.

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

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)

Charge density of GaxAl1− xSb

Indian Academy of Sciences (India)

Charge density calculations and electronic band structures for GaAl1- = 1.0, 0.5 and 0.0 are presented in this work. The calculations are performed using the empirical pseudopotential method. The charge density is computed for a number of planes, i.e. = 0:0, 0.125 and 0.25 0 by generating the potential through a ...

Propagation of partially coherent Lorentz-Gauss vortex beam through oceanic turbulence.

Science.gov (United States)

Liu, Dajun; Yin, Hongming; Wang, Guiqiu; Wang, Yaochuan

2017-11-01

The partially coherent Lorentz-Gauss vortex beam generated by a Schell-model source has been introduced. Based on the extended Huygens-Fresnel principle, the cross-spectral density function of a partially coherent Lorentz-Gauss vortex beam propagating in oceanic turbulence is derived. The influences of coherence length, topological charge M, and oceanic turbulence on the spreading properties and position of the coherence vortex for a partially coherent Lorentz-Gauss vortex beam are analyzed in detail. The results show that a partially coherent Lorentz-Gauss vortex beam propagating in stronger oceanic turbulence will evolve into a Gaussian-like beam more rapidly as the propagation distance increases, and the number of coherent vortices will change.

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.

Antenna Deployment for the Localization of Partial Discharges in Open-Air Substations

Science.gov (United States)

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

Nanofibre production in spiders without electric charge.

Science.gov (United States)

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.

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.

ACT-XN: Revised version of an activation calculation code for fusion reactor analysis. Supplement of the function for the sequential reaction activation by charged particles

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)

24 CFR 983.354 - Other fees and charges.

Science.gov (United States)

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...

19 CFR 351.510 - Indirect taxes and import charges (other than export programs).

Science.gov (United States)

2010-04-01

... OF COMMERCE ANTIDUMPING AND COUNTERVAILING DUTIES Identification and Measurement of Countervailable Subsidies § 351.510 Indirect taxes and import charges (other than export programs). (a) Benefit—(1... the full or partial exemption or remission of an indirect tax or an import charge, a benefit exists to...

Nucleon charge exchange reaction and antiproton elastic scattering at intermediate energies

International Nuclear Information System (INIS)

Kronenfeld, J.

1985-02-01

This work treats the medium energy nuclear (p,n) charge exchange reaction to analog states and the low energy elastic scattering of antiprotons and investigates the central aspects of a microscopic theory based on multiple-scattering series which are pertinent to these reactions. A two-step term of the Distorted Wave Impulse Approximation (DWIA) in treating the (p,n) reaction, was included. For the very absorptive p-bar interaction with nuclei we conjecture that a partial infinite summation, constituing a renormalization of the single scattering term of the optical potential series provides the dominant feature of this interaction. In this work the excitation of analog states is calculated and it was found that the (p,n) reaction is described fairly well by the DWIA. In the first part of the work the (p,n) reaction in the energy range 100-200 MeV was treated. The DWIA calculations were based on eikonalization. In the second part of the work the p-barA interaction with the selfconsistent scheme mentioned above, for scattering energies 30-120 MeV, was examined. (author)

Charge transport parameters of HBC at different temperatures

Energy Technology Data Exchange (ETDEWEB)

Kirkpatrick, J. [Max Planck Institut fuer Polymerforschung, Ackermannweg 10, 55128 Mainz (Germany); Department of Physics, Imperial College London, Prince Consort Road, London SW7 2BW (United Kingdom); Marcon, V.; Kremer, K.; Andrienko, D. [Max Planck Institut fuer Polymerforschung, Ackermannweg 10, 55128 Mainz (Germany); Nelson, J. [Department of Physics, Imperial College London, Prince Consort Road, London SW7 2BW (United Kingdom)

2008-05-15

We study the dependence on temperature of the charge transport parameters for hexabenzocoronene (HBC). Following from Marcus theory, two charge transport parameters will be calculated: the transfer integral and the difference in site energies. These parameters are strongly dependent on the orientation and position of molecules. Position and orientation of molecules are determined using molecular dynamics. Transfer integrals are calculated from a simplified INDO method. A technique to compute energetic disorder, that is the spread in site energies for the charge carriers, is developed. In the herringbone phase transfer integrals are higher, but so is energetic disorder. We consider three derivatives of HBC with different side chains, which lead to different phase behaviour and distributions of charge transport parameters. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Diffusion and drift of charges in semiconductor detectors

International Nuclear Information System (INIS)

Meidinger, N.

1991-01-01

For this analysis, a fully depleteable pn-CCD (a novel, energy and local resolution semiconductor using the drift chamber principle) has been tested for verification at different temperatures, photon energies, and drift times, including theoretical calculations. Experimental results are in good agreement with calculated data, and deviations (≤11%) have been understood to an extent that proposals can be made for improving the accuracy. Charge splitting has been found to be reduced in the case of reduced charge collecting areas, i.e. for example at lower temperatures, or with shorter drift times. This effect is also reduced in the case of larger charge collecting areas (pixels). With the given topology of the cell structure, the charge splitting can be much more strongly suppressed as compared to other X-ray CCD design types. (orig.) [de

Simulation of distributed parameter system consisting of charged and neutral particles

International Nuclear Information System (INIS)

Grover, P.S.; Sinha, K.V.

1986-01-01

The time-dependent behavior of positively charged light particles have been simulated in an assembly of heavy gas atoms. The system is formulated in terms of partial differential equation. The stability and convergence of the numerical algorithm has been examined. Using this formulation effects of external electric field and temperature have been investigated on the lifetime and distribution function characteristics of charged particles

Isovector and flavor-diagonal charges of the nucleon

Science.gov (United States)

Gupta, Rajan; Bhattacharya, Tanmoy; Jang, Yong-Chull; Lin, Huey-Wen; Yoon, Boram

2018-03-01

We present an update on the status of the calculations of isovector and flavor-diagonal charges of the nucleon. The calculations of the isovector charges are being done using ten 2+1+1-flavor HISQ ensembles generated by the MILC collaboration covering the range of lattice spacings a ≈ 0.12, 0.09, 0.06 fm and pion masses Mπ ≈ 310, 220, 130 MeV. Excited-states contamination is controlled by using four-state fits to two-point correlators and three-states fits to the three-point correlators. The calculations of the disconnected diagrams needed to estimate flavor-diagonal charges are being done on a subset of six ensembles using the stocastic method. Final results are obtained using a simultaneous fit in M2π, the lattice spacing a and the finite volume parameter MπL keeping only the leading order corrections.

Calcul de la distribution d'états de charge du néon dans un plasma coronal chaud en équilibre d'ionisation

OpenAIRE

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...

Influence of expander components on the processes at the negative plates of lead-acid cells on high-rate partial-state-of-charge cycling. Part I: Effect of lignosulfonates and BaSO{sub 4} on the processes of charge and discharge of negative plates

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)

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 ...

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

The role of space charge compensation for ion beam extraction and ion beam transport (invited)

International Nuclear Information System (INIS)

Spädtke, Peter

2014-01-01

Depending on the specific type of ion source, the ion beam is extracted either from an electrode surface or from a plasma. There is always an interface between the (almost) space charge compensated ion source plasma, and the extraction region in which the full space charge is influencing the ion beam itself. After extraction, the ion beam is to be transported towards an accelerating structure in most cases. For lower intensities, this transport can be done without space charge compensation. However, if space charge is not negligible, the positive charge of the ion beam will attract electrons, which will compensate the space charge, at least partially. The final degree of Space Charge Compensation (SCC) will depend on different properties, like the ratio of generation rate of secondary particles and their loss rate, or the fact whether the ion beam is pulsed or continuous. In sections of the beam line, where the ion beam is drifting, a pure electrostatic plasma will develop, whereas in magnetic elements, these space charge compensating electrons become magnetized. The transport section will provide a series of different plasma conditions with different properties. Different measurement tools to investigate the degree of space charge compensation will be described, as well as computational methods for the simulation of ion beams with partial space charge compensation

Calculation of the acid-base equilibrium constants at the alumina/electrolyte interface from the ph dependence of the adsorption of singly charged ions (Na+, Cl-)

Science.gov (United States)

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.

Treatment of delocalized electron transfer in periodic and embedded cluster DFT calculations: The case of Cu on ZnO (10(1)0).

Science.gov (United States)

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.

Charge collection efficiency in ionization chambers operating in the recombination and saturation regimes

International Nuclear Information System (INIS)

Chabod, Sebastien P.

2009-01-01

We solve the electric charge transport equations in the recombination and saturation regimes using an iterative perturbation method. We then calculate the charge collection efficiencies of ionization chambers. The formulae obtained are presented in the form of series for which we calculate the first coefficients. Our approach allows to account for the spatial as well as the temporal variations of the primary charge density N(r,t) in the calculations. Finally, we apply our method to study different density patterns, N, including the textbook case N=N 0 δ(t) and the charge clusters and columns.

Langevin description of fission fragment charge distribution from excited nuclei

CERN Document Server

Karpov, A V

2002-01-01

A stochastic approach to fission dynamics based on a set of three-dimensional Langevin equations was applied to calculate fission-fragment charge distribution of compound nucleus sup 2 sup 3 sup 6 U. The following collective coordinates have been chosen - elongation coordinate, neck-thickness coordinate, and charge-asymmetry coordinate. The friction coefficient of charge mode has been calculated in the framework of one-body and two-body dissipation mechanisms. Analysis of the results has shown that Langevin approach is appropriate for investigation of isobaric distribution. Moreover, the dependences of the variance of the charge distribution on excitation energy and on the two-body viscosity coefficient has been studied

Solvation thermodynamics and heat capacity of polar and charged solutes in water

Science.gov (United States)

Sedlmeier, Felix; Netz, Roland R.

2013-03-01

The solvation thermodynamics and in particular the solvation heat capacity of polar and charged solutes in water is studied using atomistic molecular dynamics simulations. As ionic solutes we consider a F- and a Na+ ion, as an example for a polar molecule with vanishing net charge we take a SPC/E water molecule. The partial charges of all three solutes are varied in a wide range by a scaling factor. Using a recently introduced method for the accurate determination of the solvation free energy of polar solutes, we determine the free energy, entropy, enthalpy, and heat capacity of the three different solutes as a function of temperature and partial solute charge. We find that the sum of the solvation heat capacities of the Na+ and F- ions is negative, in agreement with experimental observations, but our results uncover a pronounced difference in the heat capacity between positively and negatively charged groups. While the solvation heat capacity ΔCp stays positive and even increases slightly upon charging the Na+ ion, it decreases upon charging the F- ion and becomes negative beyond an ion charge of q = -0.3e. On the other hand, the heat capacity of the overall charge-neutral polar solute derived from a SPC/E water molecule is positive for all charge scaling factors considered by us. This means that the heat capacity of a wide class of polar solutes with vanishing net charge is positive. The common ascription of negative heat capacities to polar chemical groups might arise from the neglect of non-additive interaction effects between polar and apolar groups. The reason behind this non-additivity is suggested to be related to the second solvation shell that significantly affects the solvation thermodynamics and due to its large spatial extent induces quite long-ranged interactions between solvated molecular parts and groups.

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.

Resonance charge exchange between excited states in slow proton-hydrogen collisions

International Nuclear Information System (INIS)

Tolstikhina, Inga Yu.; Kato, Daiji

2010-01-01

The theory of resonance charge exchange in slow collisions of a proton with a hydrogen atom in the excited state is developed. It extends the Firsov-Demkov theory of resonance charge exchange to the case of degenerate initial and final states. The theory is illustrated by semiclassical and quantum calculations of charge exchange cross sections between states with n=2 in parabolic and spherical coordinates. The results are compared with existing close-coupling calculations.

Calculation of electromagnetic observables in few-body systems

International Nuclear Information System (INIS)

Gibson, B.F.

1986-10-01

An introduction to the calculation of electromagnetic observables in few-body systems is given by studying two examples in the trinucleon system: (1) the elastic electron scattering charge form factor in configuration space and momentum space and (2) the two-body photodisintegration of 3 H leading to a neutron-deuteron final state in a separable potential formalism. In the discussion of charge form factor calculations, a number of related topics are touched upon: the relation of structure in Psi to the properties of simple NN forces, the Faddeev and Schroedinger solution to the harmonic oscillator problem, the Rosenbluth formula for electron scattering from a spin-1/2 nuclear target (e.g., the proton or 3 H), and the charge density operator. Formulae for 3 He and 3 H charge form factors in a central force approximation are given in configuration and momentum space. The physics of these form factors is discussed in light of results from realistic nucleon-nucleon potential model calculations, including the effects of two-pion-exchange three-body force models. Topics covered are the rms charge densities, and the Coulomb energy of 3 He. In the discussion of the 3 H photodisintegration, the Siegert form of the electric dipole operator (in the long wave length limit) is derived as are the separable potential equations which describe the off-shell transition amplitudes which connect nucleon-plus-corrected-pair states. Expressions for the Born amplitudes required to complete the two-body photodisintegration amplitude calculation are given. Numerical results for a model central force problem are discussed and compared with an approximate calculation. Comparisons with 3 H(γ,n)d and 3 He(γ,p)d data are made, and the significant features of the exact theoretical calculation are outlined. 61 refs., 26 figs

One-carrier free space charge motion under applied voltage

International Nuclear Information System (INIS)

Camargo, P.C.; Ferreira, G.F.L.

1976-01-01

The system of partial differential equations describing the one-carrier free space-charge motion under a given applied voltage is transformed into a system of two ordinary differential equations. The method is applied to find the external current injection [pt

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

Nuclear charge radius of $^{12}$Be

CERN Document Server

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.

Geometrical charged-particle optics

CERN Document Server

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...

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

Pion double charge exchange

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

Charge Fluctuations of an Uncharged Black Hole

OpenAIRE

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 ...

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.

New battery model considering thermal transport and partial charge stationary effects in photovoltaic off-grid applications

Science.gov (United States)

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.

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

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

Comparative study of electronic structure and charge transport in isostructural cuprates YBa2Cu3O7 and PrBa2Cu3O7

International Nuclear Information System (INIS)

Kormilets, V.I.

1997-01-01

The self-consistent calculations of electronic structure and charge distribution in YBa 2 Cu 3 O 7 and PrBa 2 Cu 3 O 7 crystals were performed by the method of linear muffin-tin orbitals with full potentials (FP-LMTO). It is revealed that the substitution of Pr for Y results in the charge transfer from a CuO chain to a CuO 2 plane. In its turn, this results in partial innihilation of holes responsible for superconductivity. The effect is analogous to that arisen from the removal of oxygen atoms from CuO chains. It is shown that the degree of covalence of 1-2-3 compounds being considered constitutes and essential value and decreases with pr substitution for Y

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

Energy Technology Data Exchange (ETDEWEB)

Hagiwara, Yohsuke; Tateno, Masaru [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba Science City, Ibaraki 305-8571 (Japan); Ohta, Takehiro [Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba Science City, Ibaraki 305-8577 (Japan)], E-mail: tateno@ccs.tsukuba.ac.jp

2009-02-11

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

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

CERN Document Server

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

Update on Light-Ion Calculations

International Nuclear Information System (INIS)

Schultz, David R.

2013-01-01

During the time span of the CRP, calculations were (1) initiated extending previous work regarding elastic and transport cross sections relevant to light-species impurity-ion transport modeling, (2) completed for total and state-selective charge transfer (C 5+ , N 6+ , O 6+ , O 7+ + H; C 5+ , C 6+ , O 7+ , O 8+ + He; and C 6+ + H, H 2 ) for diagnostics such as charge exchange recombination spectroscopy, and (3) completed for excitation of atomic hydrogen by ion impact (H + , He 2+ , Be 4+ , C 6+ ) for diagnostics including beam emission spectroscopy and motional Stark effect spectroscopy. The first calculations undertaken were to continue work begun more than a decade ago providing plasma modelers with elastic total and differential cross sections, and related transport cross sections, used to model transport of hydrogen ions, atoms, and molecules as well as other species including intrinsic and extrinsic impurities. This body of work was reviewed in the course of reporting recent new calculations in a recent paper (P.S. Krstic and D.R. Schultz, Physics of Plasmas, 16, 053503 (2009)). After initial calculations for H + + O were completed, work was discontinued in light of other priorities. Charge transfer data for diagnostics provide important knowledge about the state of the plasma from the edge to the core and are therefore of significant interest to continually evaluate and improve. Further motivation for such calculations comes from recent and ongoing benchmark measurements of the total charge transfer cross section being made at Oak Ridge National Laboratory by C.C. Havener and collaborators. We have undertaken calculations using a variety of theoretical approaches, each applicable within a range of impact energies, that have led to the creation of a database of recommended state-selective and total cross sections composed of results from the various methods (MOCC, AOCC, CTMC, results from the literature) within their overlapping ranges of applicability

Inline state of health estimation of lithium-ion batteries using state of charge calculation

Science.gov (United States)

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.

Electron scattering by nuclei and transition charge densities

International Nuclear Information System (INIS)

Gul'karov, I.S.

1988-01-01

Transition charge densities for states of electric type, for nuclei with A≤40--50 as obtained from data on inelastic electron scattering, are studied. The formalism of electroexcitation of nuclei is considered, together with various models (macroscopic and microscopic) used to calculate form factors, transition charge densities, and the moments of these densities: B(Eλ) and R/sub λ/ . The macroscopic models are derived microscopically, and it is shown that the model-independent sum rules lead to the same transition densities as calculations based on various hydrodynamic models. The sum rules with and without allowance for the Skyrme exchange interaction are discussed. The results of the calculations are compared with the experimental form factors of electron scattering by nuclei from 12 C to 48 Ca with excitation in them of normal-parity states with I/sup π/ = 0 + , 1 - , 2 + , 3 - , 4 + , 5 - and T = 0. The model-independent transition charge densities for the weakly collectivized excitations differ strongly from the model-dependent densities. The influence of neutrons on the transition charge densities of the nuclear isotopes 16 /sup ,/ 18 O, 32 /sup ,/ 34 S, and 40 /sup ,/ 48 Ca is considered

The electric charge of neutrinos and plasmon decay

CERN Document Server

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.

Calculation methods for dissolution rate of multicomponent alloys during electrochemical machining

International Nuclear Information System (INIS)

Dikusar, A.I.; Petrenko, V.I.; Dikusar, G.K.; Ehngel'gardt, G.R.; Michukova, N.Yu.

1981-01-01

The possibility of theoretical calculation of metal dissolution rate during electrochemical mashining is considered. Two calculation techniques are compared at the example of two-component W-Re, Ni-W, Mo-Re alloys, namely: ''charge superposition'' and ''weight percents''. It is concluded that the technique of ''charge superposition'' is the only grounded calculation technique of specific rates of dissolution for alloys [ru

Charge splitters and charge transport junctions based on guanine quadruplexes

Science.gov (United States)

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.

Charge exchange in collisions of beryllium with its ion.

Science.gov (United States)

Zhang, Peng; Dalgarno, Alexander; Côté, Robin; Bodo, Enrico

2011-11-14

Close-coupling calculations of the resonance and near resonance charge exchange in ion-atom collisions of Be at low and intermediate energies are presented. Accurate ab initio calculations are carried out of the Born-Oppenheimer potentials and the non-adiabatic couplings that are due to the finite nuclear masses and drive the near resonance charge exchange. We show that the near resonance charge exchange cross section follows Wigner's threshold law of inelastic processes for energies below 10(-8) eV and that the zero temperature rate constant for it is 4.5 × 10(-10) cm(3) s(-1). At collision energies much larger than the isotope shift of the ionization potentials of the atoms, we show that the near resonance charge exchange process is equivalent to the resonance charge exchange with cross sections having a logarithmic dependence. We also investigate the perturbation to the charge exchange process due to the non-adiabatic interaction to an electronic excited state. We show that the influence is negligible at low temperatures and still small at intermediate energies despite the presence of resonances.

Charge exchange collisions in gases in the presence of competing processes

International Nuclear Information System (INIS)

Senba, Masayoshi; British Columbia Univ., Vancouver

1988-01-01

The slowing down of charged particles in noble gases has been investigated theoretically from the charge exchange regime down to thermal energy. A formalism has been developed which allows one to calculate the rate of energy loss, the collision rate, the slowing down time, the neutral fraction and other quantities of interest directly from the cross sections of the atomic process involved. The formalism has been applied to the case of muons in He where two experimental observables, the fraction of the neutral species (muonium) and the muon spin depolarisation during charge exchange, have been calculated. The calculations have reproduced experimental results very well. It has also been found that the elastic process at the end of the slowing down reduces the number of charge exchange collisions drastically, thus sensitively affecting the neutral fraction and the muon spin depolarisation. (author)

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”.

Three-charge black holes on a circle

International Nuclear Information System (INIS)

Harmark, Troels; Obers, Niels A.; Roenne, Peter B.; Kristjansson, Kristjan R.

2007-01-01

We study phases of five-dimensional three-charge black holes with a circle in their transverse space. In particular, when the black hole is localized on the circle we compute the corrections to the metric and corresponding thermodynamics in the limit of small mass. When taking the near-extremal limit, this gives the corrections to the finite entropy of the extremal three-charge black hole as a function of the energy above extremality. For the partial extremal limit with two charges sent to infinity and one finite we show that the first correction to the entropy is in agreement with the microscopic entropy by taking into account that the number of branes shift as a consequence of the interactions across the transverse circle. Beyond these analytical results, we also numerically obtain the entire phase of non- and near-extremal three- and two-charge black holes localized on a circle. More generally, we find in this paper a rich phase structure, including a new phase of three-charge black holes that are non-uniformly distributed on the circle. All these three-charge black hole phases are found via a map that relates them to the phases of five-dimensional neutral Kaluza-Klein black holes

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

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.

Theoretical approach to cell-impedance-controlled lithium transport through Li1-δMn2O4 film electrode with partially inactive fractal surface by analyses of potentiostatic current transient and linear sweep voltammogram

International Nuclear Information System (INIS)

Jung, Kyu-Nam; Pyun, Su-Il

2007-01-01

Lithium transport through the partially inactive fractal Li 1-δ Mn 2 O 4 film electrode under the cell-impedance-controlled constraint was theoretically investigated by using the kinetic Monte Carlo method based upon random walk approach. Under the cell-impedance-controlled constraint, all the potentiostatic current transients calculated from the totally active and partially inactive fractal electrodes hardly exhibited the generalised Cottrell behaviour and they were significantly affected in shape by the interfacial charge-transfer kinetics. In the case of the linear sweep voltammogram determined from the totally active and partially inactive fractal electrodes, all the power dependence of the peak current on the scan rate above the characteristic scan rate deviated from the generalised Randles-Sevcik behaviour. From the analyses of the current transients and the linear sweep voltammograms simulated with various values of the simulation parameters, it was further recognised that the cell-impedance-controlled lithium transport through the partially inactive fractal Li 1-δ Mn 2 O 4 film electrode strongly deviates from the generalised diffusion-controlled transport behaviour of the electrode with the totally active surface, which is attributed to the impeded interfacial charge-transfer kinetics governed by the surface inhomogeneities including the fractal dimension of the surface and the surface coverage by active sites and by the kinetic parameters including the internal cell resistance

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

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 ...

Progress in 3D Space-charge Calculations in the GPT Code

NARCIS (Netherlands)

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

Structural, electronic transport and optical properties of functionalized quasi-2D TiC{sub 2} from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Berdiyorov, G.R., E-mail: gberdiyorov@qf.org.qa; Madjet, M.E., E-mail: mmadjet@qf.org.qa

2016-12-30

Highlights: • Effect of surface termination on the optoelectronic properties of TiC{sub 2} is studied. • Fluorinated, oxidized and hydroxylated surfaces are considered. • Partial charges are calculated. • Absorption of the system increases by surface passivation. • Electronic transport reduces considerably due to the termination. - Abstract: Using the first-principles density functional theory, we study the effect of surface functionalization on the structural and optoelectronic properties of recently proposed quasi-two-dimensional material TiC{sub 2} [T. Zhao, S. Zhang, Y. Guo, Q. Wang, Nanoscale 8 (2016) 233]. Hydrogenated, fluorinated, oxidized and hydroxylated surfaces are considered. Significant changes in the lattice parameters and partial charge distributions are found due to the surface termination. Direct contribution of the adatoms to the system density of states near the Fermi level is obtained, which has a major impact on the optoelectronic properties of the material. For example, surface termination results in larger absorption in the visible range of the spectrum. The electronic transport is also affected by the surface functionalization: the current in the system can be reduced by an order of magnitude. These findings indicate the importance of the effects of surface passivation on optoelectronic properties of this quasi-2D material.

Comparative analysis of unilateral removable partial denture and classical removable partial denture by using finite element method

Directory of Open Access Journals (Sweden)

Radović Katarina

2010-01-01

Full Text Available Introduction. Various mobile devices are used in the therapy of unilateral free-end saddle. Unilateral dentures with precise connectivity elements are not used frequently. In this paper the problem of applying and functionality of unilateral freeend saddle denture without major connector was taken into consideration. Objective. The aim was to analyze and compare a unilateral RPD (removable partial denture and a classical RPD by calculating and analyzing stresses under different loads. Methods. 3D models of unilateral removable partial denture and classical removable partial denture with casted clasps were made by using computer program CATIA V5 (abutment teeth, canine and first premolar, with crowns and abutment tissues were also made. The models were built in full-scale. Stress analyses for both models were performed by applying a force of 300 N on the second premolar, a force of 500 N on the first molar and a force of 700 N on the second molar. Results. The Fault Model Extractor (FME analysis and calculation showed the complete behavior of unilateral removable partial denture and abutments (canine and first premolar, as well as the behavior of RPD under identical loading conditions. Applied forces with extreme values caused high stress levels on both models and their abutments within physiological limits. Conclusion. Having analyzed stresses under same conditions, we concluded that the unilateral RPD and classical RPD have similar physiological values.

Calculation of partial enthalpies in argon-krypton mixtures by NPT molecular dynamics

NARCIS (Netherlands)

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

Charging for Local Social Services: the Case of Estonia

Directory of Open Access Journals (Sweden)

Katrin Pihor

2012-12-01

Full Text Available Increasing fiscal pressure has forced local governments to seek new sources of autonomous revenues for financing public services. Charging users of social services has been modest, but with an aging society and growing social costs, this option needs to be reconsidered. This paper combines the results of the survey on the application of user charges on local social services in Estonian local governments (LGs with the official financial and population statistics in order to discover trends and explore factors determining the application of user charges in a small, unitary, highly centralised, post-soviet country. We conclude that user charges are mainly considered as a source of information and additional income to partially cover service costs – the possibilities of increased efficiency and demand control have remained undervalued. The probability of charging users of social services tends to be greater if the income level of inhabitants is higher, reflecting the ‘ability to pay’ principle. Charging users is more probable in the municipalities where the social costs are higher in volume or in proportion to the budget’s expenditures.

Polyaniline/partially exfoliated multi-walled carbon nanotubes based nanocomposites for supercapacitors

International Nuclear Information System (INIS)

Potphode, Darshna D.; Sivaraman, P.; Mishra, Sarada P.; Patri, Manoranjan

2015-01-01

In the present study, polyaniline (PANI)/partially exfoliated multi-walled carbon nanotubes (Px-MWCNT) nanocomposites were investigated for supercapacitor application. Nanocomposites with varying weight/weight ratio of PANI and Px-MWCNT were prepared by in-situ polymerization of aniline over Px-MWCNT. Transmission and scanning electron microscopic analysis showed that the MWCNT was partial unzipped along the length of tubes. The morphology of PANI/Px-MWCNT nanocomposites exhibited wrapping of PANI over Px-MWCNT. Symmetric supercapacitors containing PANI/Px-MWCNT nanocomposites as the electrode material were fabricated. The electrochemical characterization of the nanocomposites was carried by two electrode method (unit cell configuration). Cyclic voltammetric analysis showed a synergistic increase in specific capacitance of the nanocomposites. Charge-discharge cycle study indicated that nanocomposites have greater charge-discharge rate capability than pure PANI. The observed result is attributed to the shorter diffusion length of ions in the nanocomposites as compared to that of pure PANI. The electrochemical impedance spectra of supercapacitors were resolved into real and losscapacitances. The loss capacitance indicated that the time constant of the nanocomposites decreases with increase in the Px-MWCNT content. The supercapacitors showed enhanced stability during continuous charge-discharge cycling as the PX-MWCNT content in the nanocomposites increased. PANI-50 and PANI-25 nanocomposites based supercapacitors exhibited 91% and 93% capacitive retention after 2000 charge-discharge cycle while pure PANI showed only 67% capacitance retention for the same number of cycles

Resonance charge exchange mechanism at high and moderate energies

International Nuclear Information System (INIS)

Bogdanov, A.V.; Gevorkyan, A.S.

1984-01-01

Charge exchange mechanisms at high and medium energies are investigated, ta king the resonance charge exchange of a proton by an hydrogen atom as an example . It is established that there are two classical charge exchange mechanisms rel ated to direct proton knockout from the bound state and one quantum-mechanical mechanism corresponding to the electron tunnelling from one bound state to anoth er. The classical cross-section diverges for two of these mechanisms, and the quasiclassical scattering amplitude must be calculated on the base of a complex classical trajectory. Physical grounds for the choice of such trajectories are discussed and calculations of the Van Vleck determinant for these mechanisms a re presented. Contributions from different mechanisms to the total charge excha nge cross-section are analyzed. A comparison with experimental data and results of other authors is made

Charge transfer in pi-stacked systems including DNA

International Nuclear Information System (INIS)

Siebbeles, L.D.A.

2003-01-01

Charge migration in DNA is a subject of intense current study motivated by long-range detection of DNA damage and the potential application of DNA as a molecular wire in nanoscale electronic devices. A key structural element, which makes DNA a medium for long-range charge transfer, is the array of stacked base pairs in the interior of the double helix. The overlapping pi-orbitals of the nucleobases provide a pathway for motion of charge carriers generated on the stack. This 'pi-pathway' resembles the columnarly stacked macrocyclic cores in discotic materials such as triphenylenes. The structure of these pi-stacked systems is highly disordered with dynamic fluctuations occurring on picosecond to nanosecond time scales. Theoretical calculations, concerning the effects of structural disorder and nucleobase sequence in DNA, on the dynamics of charge carriers are presented. Electronic couplings and localization energies of charge carriers were calculated using density functional theory (DFT). Results for columnarly stacked triphenylenes and DNA nucleobases are compared. The results are used to provide insight into the factors that control the mobility of charge carriers. Further, experimental results on the site-selective oxidation of guanine nucleobases in DNA (hot spots for DNA damage) are analyzed on basis of the theoretical results

Electric Charge as a Form of Imaginary Energy

Directory of Open Access Journals (Sweden)

Tianxi Zhang

2008-04-01

Full Text Available Electric charge is considered as a form of imaginary energy. With this consideration, the energy of an electrically charged particle is a complex number. The real part is proportional to the mass, while the imaginary part is proportional to the electric charge. The energy of an antiparticle is given by conjugating the energy of its corresponding particle. Newton's law of gravity and Coulomb's law of electric force are classically unified into a single expression of the interaction between the complex energies of two electrically charged particles. Interaction between real energies (or masses is the gravitational force. Interaction between imaginary energies (or electric charges is the electromagnetic force. Since radiation is also a form of real energy, there are another two types of interactions between real energies: the mass-radiation interaction and the radiation-radiation interaction. Calculating the work done by the mass-radiation interaction on a photon, we can derive the Einsteinian gravitational redshift. Calculating the work done by the radiation-radiation interaction on a photon, we can obtain a radiation redshift. This study suggests the electric charge as a form of imaginary energy, so that classically unifies the gravitational and electric forces and derives the Einsteinian gravitational redshift.

Conserved charge fluctuations at vanishing and non-vanishing chemical potential

Science.gov (United States)

Karsch, Frithjof

2017-11-01

Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.

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)

Calculations in solvent extraction of rare earth metals

International Nuclear Information System (INIS)

Sadanandam, R.; Sharma, A.K.; Fonseca, M.F.; Hubli, R.C.; Suri, A.K.; Singh, D.K.

2010-01-01

The paper deals with calculation of number of countercurrent stages in solvent extraction of rare earths both under total reflux and partial reflux conditions to achieve a given degree of purification and recovery. The use of Fenske's equation normally used for separation by distillation is proposed to calculate the number of stages required under total reflux, replacing relative volatility by separation factor. Kremser's equations for extraction and scrubbing are used to calculate the number of stages in extraction and scrubbing modules under partial reflux conditions. McCabe-Thiele's approach is also adopted to arrive at the number of scrubbing stages. (author)

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

Value of gallbladder-preserving partial cholecystectomy in treatment of abnormal gallbladder morphology complicated by sand-like calculous cholecystitis: a reports of 18 cases

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

A calculation technique of passing of a powerful relativistic beam through substance

International Nuclear Information System (INIS)

Pobitko, A.I.; Sal'nikov, L.I.; Sukhovitskij, E.Sh.

1995-01-01

The calculation algorithm of passing powerful relativistic beam through substance is developed. Algorithm of calculation is separated on the following problems: 1) a trial charge movement in electromagnetic field of the cylindrical geometry; 2) a computing of own electromagnetic field arising at movement of a particle heavy-current beam in a target; 3) accounting of an interaction of a beam with target atoms; 4) accounting of change of the target properties in a time; 5) geometry and construction of an iterative procedure of calculation. The calculation of passing heavy-current beams of charged particles for transient case is carried out by Monte Carlo method. A conclusion of equations of movement trial charge and technique of calculation own electromagnetic field of the powerful relativistic beam at passing through substance are resulted. 6 refs

Rocket measurement of auroral partial parallel distribution functions

Science.gov (United States)

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.

EGUN, Charged Particle Trajectories in Electromagnetic Focusing System

International Nuclear Information System (INIS)

Herrmannsfeldt, W.B.

2002-01-01

1 - Description of problem or function: EGUN computes trajectories of charged particles in electrostatic and magnetostatic focusing systems including the effects of space charge and self-magnetic fields. Starting options include Child's Law conditions on cathodes of various shapes, user-specified conditions input for each ray, and a combination of Child's Law conditions and user specifications. Either rectangular or cylindrically symmetric geometry may be used. Magnetic fields may be specified using an arbitrary configuration of coils, or the output of a magnet program, such as Poisson, or by an externally calculated array of the axial fields. 2 - Method of solution: The program first solves Laplace's equation. Next, the first iteration of electron trajectories is started using one of the four starting options. On the first iteration cycle, space charge forces are calculated from the assumption of paraxial flow. As the rays are traced, space charge is computed and stored. After all the electron trajectories have been calculated, the program begins the second cycle by solving the Poisson equation with the space charge from the first iteration. Subsequent iteration cycles follow this pattern. The Poisson equation is solved by an alternate column relaxation technique known as the semi-iterative Chebyshev method. A fourth-order Runge-Kutta method is used to solve the relativistic differential equations of the trajectory calculations. 3 - Restrictions on the complexity of the problem - Maxima of: 9001 mesh points in a square mesh, 300 mesh points in the axial direction, 100 mesh points in the radial direction, 101 potentials, 51 rays. In the cylindrical coordinates, the magnetic fields are axially symmetric. In rectangular coordinates, the external field is assumed to be normal to the plane of the problem, which is assumed to be the median plane

Determination of composition and physical properties of partially ionized plasmas in the function of temperature

International Nuclear Information System (INIS)

Zaporowski, B.

1992-01-01

The investigations of various kinds of partially ionized plasma were conducted for the pressure of 0.1 MPa and in the range of temperature of 298.15 K to 24000 K. The physical properties of various kinds of partially ionized plasma depend mainly of their composition and temperature. The composition of particular kinds of partially ionized plasmas varies also in the function of temperature. Simultaneous going on of physical and chemical processes in plasma is the reason of difficulties in the calculations of plasma's physical properties. The use of the laws of macroscopic thermodynamics for the calculations of physical properties of partially ionized plasma is impossible. There are enough exact methods for measuring of physical properties of partially ionized plasma. For these reasons the theoretical method using the base of statistic physics was used to calculate the composition and physical properties of various kinds of partially ionized plasma. (author) 2 refs., 2 figs

A New Thermodynamic Calculation Method for Binary Alloys: Part I: Statistical Calculation of Excess Functions

Institute of Scientific and Technical Information of China (English)

无

2002-01-01

The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.

Strategic pricing of grid access under partial price-caps. Electricity distribution in England and Wales

International Nuclear Information System (INIS)

Riechmann, C.

2000-01-01

It is perceived in public debate that monopolistic network operators (who are vertically integrated into competitively organised activities) would raise excessive access charges to derail competition by newcomers. Economic reasoning, however, suggests that the level of access charges is, at least in a simple setting, irrelevant for the intensity of entry by newcomers. In a setting where access charges are price-cap regulated, theoretical considerations and empirical findings for the case of electricity distribution in England and Wales even suggest that inefficiently high access charges correspond with intense market entry. Efficiency concerns remain, nonetheless. If regulated by a practicable partial price-cap, the network operator may enforce monopolistic access charges in certain market segments. Access charges in other segments may be lowered strategically and may even be cross-subsidised. 36 refs

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...

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

Science.gov (United States)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring

Treatment of Ion-Atom Collisions Using a Partial-Wave Expansion of the Projectile Wavefunction

Science.gov (United States)

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…

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

Science.gov (United States)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Charge transfer and ionization occurring in proton- and helium ion-atom collisions

International Nuclear Information System (INIS)

DuBois, R.D.

1985-12-01

Two examples are presented where specific channels have been identified that are responsible for single and double target ionization via direct coulomb ionization or charge transfer processes. Using ratios of absolute cross sections that have been measured for these processes it was shown that an independent electron model should be appropriate for calculating direct double target ionization but generally appears to be inadequate in calculating charge transfer plus ionization and double charge transfer cross sections. At present such detailed information can be obtained only in limited cases. However cross sections with detailed final charge state information should provide stringent tests for present and future theoretical work. 22 refs., 2 figs

Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach

OpenAIRE

Cooper, D. L.; Stancil, P. C.; Turner, A. R.; Wang, J. G.; Clarke, N. J.; Zygelman, B.

2002-01-01

A survey of theoretical studies of charge transfer involving collisions of multiply-charged ions with atomic neutrals (H and He) is presented. The calculations utilized the quantum-mechanical molecular-orbital close-coupling (MOCC) approach where the requisite potential curves and coupling matrix elements have been obtained with the spin-coupled valence bond (SCVB) method. Comparison is made among various collision partners, for equicharged systems, where it is illustrated that even for total...

Coulomb interactions in charged fluids.

Science.gov (United States)

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.

Excitation and charge transfer in He++H collisions. A study of the origin dependence of calculated cross sections

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

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

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

Science.gov (United States)

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

2018-04-01

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

Two-terminal charge tunneling: Disentangling Majorana zero modes from partially separated Andreev bound states in semiconductor-superconductor heterostructures

Science.gov (United States)

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

Motion of a particle in a radial space-charge field and in an axial magnetic field; Le mouvement d'une particule dans un champ de charge d'espace radial et un champ magnetique axial

Energy Technology Data Exchange (ETDEWEB)

Canobbio, E [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires. Services de Physique Appliquee, Service d' Ionique Generale, Section d' Etudes des Interactions Ondes Plasmas; Finzi, U [Institut de Physique Theorique de Milan (Italy)

1966-07-01

The motion of a charged particle in an axial uniform steady magnetic field, under the action of a radial space charge is calculated. A cylindrical symmetric charge distribution similar to the one which is observed in HF plasma accelerators is assumed. The particle motion is discussed with the method of effective potentials. A radial acceleration of ions is shown to be possible if the space charge density is sufficiently high. The displacement of the turning points of the trajectories due to the electrostatic field is calculated in the low plasma density approximation. Finally a HF circularly polarized electric field is introduced, the shift in cyclotron resonance is calculated and a low frequency resonance is found to be possible. (authors) [French] On etudie le mouvement d'une particule dans un champ magnetique axial uniforme et constant en presence d'un champ de charge d'espace radial. On considere une distribution de charge a symetrie cylindrique, semblable a celle qu'on observe dans les accelerateurs de plasma a H.F. On se sert des potentiels effectifs pour discuter les caracteristiques du mouvement. Une acceleration radiale des ions est possible lorsque la densite de charge est assez elevee. On calcule aussi les deplacements des points de rebroussement des trajectoires produits par un champ electrostatique faible. On introduit enfin un champ electrique HF polarise circulairement et on calcule le deplacement de la resonance de cyclotron du au champ de charge d'espace. En meme temps on voit apparaitre dans l'energie cinetique de la particule une resonance a basse frequence. (auteurs)

Planar density of vacuum charge induced by a supercritical Coulomb potential

Directory of Open Access Journals (Sweden)

V.R. Khalilov

2017-06-01

Full Text Available Analytical expressions for the planar density of an induced vacuum charge are obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged fermion in an external electromagnetic field. Induced vacuum charge density is calculated and analyzed in subcritical and supercritical Coulomb potentials for massless and massive fermions. We argue that the virtual and so-called real vacuum polarizations contribute in an induced vacuum charge in a supercritical Coulomb potential. The behavior of the polarization vacuum charge density is investigated at long and short distances from the Coulomb center. The induced vacuum charge has a screening sign. Screening of a Coulomb impurity in graphene is briefly discussed. The real vacuum polarization charge density that acquires the quantum electrodynamics vacuum in a supercritical Coulomb potential due to the real vacuum polarization is calculated. It is shown that the vacuum charge densities essentially differ in massive and massless cases. We expect that our results can, as a matter of principle, be tested in graphene with a supercritical Coulomb impurity.

Planar density of vacuum charge induced by a supercritical Coulomb potential

Energy Technology Data Exchange (ETDEWEB)

Khalilov, V.R., E-mail: khalilov@phys.msu.ru; Mamsurov, I.V.

2017-06-10

Analytical expressions for the planar density of an induced vacuum charge are obtained in a strong Coulomb potential in coordinate space. Treatment is based on a self-adjoint extension approach for constructing of the Green's function of a charged fermion in an external electromagnetic field. Induced vacuum charge density is calculated and analyzed in subcritical and supercritical Coulomb potentials for massless and massive fermions. We argue that the virtual and so-called real vacuum polarizations contribute in an induced vacuum charge in a supercritical Coulomb potential. The behavior of the polarization vacuum charge density is investigated at long and short distances from the Coulomb center. The induced vacuum charge has a screening sign. Screening of a Coulomb impurity in graphene is briefly discussed. The real vacuum polarization charge density that acquires the quantum electrodynamics vacuum in a supercritical Coulomb potential due to the real vacuum polarization is calculated. It is shown that the vacuum charge densities essentially differ in massive and massless cases. We expect that our results can, as a matter of principle, be tested in graphene with a supercritical Coulomb impurity.

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)

'LTE-diffusion approximation' for arc calculations

International Nuclear Information System (INIS)

Lowke, J J; Tanaka, M

2006-01-01

This paper proposes the use of the 'LTE-diffusion approximation' for predicting the properties of electric arcs. Under this approximation, local thermodynamic equilibrium (LTE) is assumed, with a particular mesh size near the electrodes chosen to be equal to the 'diffusion length', based on D e /W, where D e is the electron diffusion coefficient and W is the electron drift velocity. This approximation overcomes the problem that the equilibrium electrical conductivity in the arc near the electrodes is almost zero, which makes accurate calculations using LTE impossible in the limit of small mesh size, as then voltages would tend towards infinity. Use of the LTE-diffusion approximation for a 200 A arc with a thermionic cathode gives predictions of total arc voltage, electrode temperatures, arc temperatures and radial profiles of heat flux density and current density at the anode that are in approximate agreement with more accurate calculations which include an account of the diffusion of electric charges to the electrodes, and also with experimental results. Calculations, which include diffusion of charges, agree with experimental results of current and heat flux density as a function of radius if the Milne boundary condition is used at the anode surface rather than imposing zero charge density at the anode

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

The financial impact of robotic technology for partial and radical nephrectomy.

Science.gov (United States)

Kates, Max; Ball, Mark W; Patel, Hiten D; Gorin, Michael A; Pierorazio, Phillip M; Allaf, Mohamad E

2015-03-01

We sought to evaluate the financial impact of robotic technology for partial nephrectomy (PN) and radical nephrectomy (RN) in the state of Maryland. The Maryland Health Services Cost Review Commission (HSCRC) documents all acute care hospital charges data. This database was queried for patients who underwent laparoscopic or robot-assisted RN and PN from 2008 to 2012. Total hospital charge, subcharge, and length of stay (LOS) were analyzed separately for RN and PN. Overall, 2834 patients were identified. Of those, 282 were laparoscopic PN (LPN), 1078 robot-assisted PN (RPN), 1098 laparoscopic RN (LRN), and 376 robot-assisted RN (RRN). For PN, the total hospital charge was $19,062 for LPN and $18,255 for RPN (P=0.138), with a charge savings of $807 per case in favor of robotics. For RN, the total hospital charge was $23,391 for RRN and $18,280 for LRN (P=0.004), with a charge premium of $5111 for robotic cases. LOS was shorter for RPN compared with LPN (2.51 vs 2.99 days, Pfinancial implications of RRN use for routine cases warrants further study.

Stochastic Coulomb interactions in space charge limited electron emission

NARCIS (Netherlands)

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

Bactericidal activity of partially oxidized nanodiamonds.

Science.gov (United States)

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.

Microscopic entropy of the charged BTZ black hole

International Nuclear Information System (INIS)

Cadoni, Mariano; Melis, Maurizio; Setare, Mohammad R

2008-01-01

The charged BTZ black hole is characterized by a power-law curvature singularity generated by the electric charge of the hole. The curvature singularity produces ln r terms in the asymptotic expansion of the gravitational field and divergent contributions to the boundary terms. We show that these boundary deformations can be generated by the action of the conformal group in two dimensions and that an appropriate renormalization procedure allows for the definition of finite boundary charges. In the semiclassical regime the central charge of the dual CFT turns out to be that calculated by Brown and Henneaux, whereas the charge associated with time translation is given by the renormalized black hole mass. We then show that the Cardy formula reproduces exactly the Bekenstein-Hawking entropy of the charged BTZ black hole

Non-abelian operations on majorana fermions via single-charge control

DEFF Research Database (Denmark)

Flensberg, Karsten

2011-01-01

similar to braiding, though not in real space. Unlike braiding operations, rotations by a continuum of angles are possible, while still being partially robust against perturbations. The quantum dots can also be used for readout of the state of the Majorana system via a charge measurement....

ESIprot: a universal tool for charge state determination and molecular weight calculation of proteins from electrospray ionization mass spectrometry data.

Science.gov (United States)

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.

Problems in Modelling Charge Output Accelerometers

Directory of Open Access Journals (Sweden)

Tomczyk Krzysztof

2016-12-01

Full Text Available The paper presents major issues associated with the problem of modelling change output accelerometers. The presented solutions are based on the weighted least squares (WLS method using transformation of the complex frequency response of the sensors. The main assumptions of the WLS method and a mathematical model of charge output accelerometers are presented in first two sections of this paper. In the next sections applying the WLS method to estimation of the accelerometer model parameters is discussed and the associated uncertainties are determined. Finally, the results of modelling a PCB357B73 charge output accelerometer are analysed in the last section of this paper. All calculations were executed using the MathCad software program. The main stages of these calculations are presented in Appendices A−E.

The magnetic field generated by a rotating charged polygon

International Nuclear Information System (INIS)

Wan, Songlin; Chen, Xiangyu; Teng, Baohua; Fu, Hao; Li, Yefeng; Wu, Minghe; Wu, Shaoyi; Balfour, E A

2014-01-01

The magnetic field along the symmetry axis of a regular polygon carrying a uniform electric charge on its edges is calculated systematically when the polygon is rotated about this axis of symmetry. A group of circular current-carrying coils arranged concentrically about the axis of the polygon has been designed to simulate the magnetic field characteristics of the rotating charged polygon. The magnetic field of the simulated coils is measured using the PASCO magnetic field sensor. The results show that the theoretical calculation agrees well with the experimental results. (paper)

Atomic structure of highly-charged ions. Final report

International Nuclear Information System (INIS)

Livingston, A. Eugene

2002-01-01

Atomic properties of multiply charged ions have been investigated using excitation of energetic heavy ion beams. Spectroscopy of excited atomic transitions has been applied from the visible to the extreme ultraviolet wavelength regions to provide accurate atomic structure and transition rate data in selected highly ionized atoms. High-resolution position-sensitive photon detection has been introduced for measurements in the ultraviolet region. The detailed structures of Rydberg states in highly charged beryllium-like ions have been measured as a test of long-range electron-ion interactions. The measurements are supported by multiconfiguration Dirac-Fock calculations and by many-body perturbation theory. The high-angular-momentum Rydberg transitions may be used to establish reference wavelengths and improve the accuracy of ionization energies in highly charged systems. Precision wavelength measurements in highly charged few-electron ions have been performed to test the most accurate relativistic atomic structure calculations for prominent low-lying excited states. Lifetime measurements for allowed and forbidden transitions in highly charged few-electron ions have been made to test theoretical transition matrix elements for simple atomic systems. Precision lifetime measurements in laser-excited alkali atoms have been initiated to establish the accuracy of relativistic atomic many-body theory in many-electron systems

EUV spectroscopy of highly charged tungsten ions relevant to hot plasmas

International Nuclear Information System (INIS)

Biedermann, C.; Radtke, R.; Fuchs, T.; Fussmann, G.; Schwob, J.L.; Mandelbaum, P.; Doron, R.

2001-01-01

The radiation from tungsten ions in the extreme ultraviolet spectral region was investigated using a 2-m grazing-incidence spectrometer in conjunction with the Berlin electron beam ion trap. Operating EBIT at beam energies between 900 eV and 1.7 keV In-like W 25+ to Sr-like W 36+ ions could selectively be excited, and a bright emission band of about 2 A width was measured which shifts from 50 to 54 A when raising the charge state. The band of partially unresolved lines originates from 4l-4l' transitions of ions having an open 4d subshell. Atomic structure calculations with the HULLAC code package show that the narrowing and shift of the line band emission can be interpreted in the framework of the unresolved transition array using mixed configurations. The theoretical spectrum analysis applies a collisional-radiative model to account for the low electron density of EBIT and reproduces the variations of the observed emission pattern. (orig.)

Ionization and single electron capture in collision of highly charged Ar16+ ions with helium

International Nuclear Information System (INIS)

Wang Fei; Gou Bingcong

2008-01-01

This paper uses the two-centre atomic orbital close-coupling method to study the ionization and the single electron capture in collision of highly charged Ar 16+ ions with He atoms in the velocity range of 1.2–1.9 a.u. The relative importance of single ionization (SI) to single capture (SC) is explored. The comparison between the calculation and experimental data shows that the SI/SC cross section ratios from this work are in good agreement with experimental data. The total single electron ionization cross sections and the total single electron capture cross sections are also given for this collision. The investigation of the partial electron capture cross section shows a general tendency of capture to larger n and l with increasing velocity from 1.2 to 1.9 a.u

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

Energy considerations in the partial space elevator

Science.gov (United States)

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.

Combustion stratification study of partially premixed combustion using Fourier transform analysis of OH* chemiluminescence images

KAUST Repository

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

Collisions of fast multicharged ions in gas targets: charge transfer and ionization

International Nuclear Information System (INIS)

Schlachter, A.S.

1981-05-01

Measurements of cross sections for charge transfer and ionization of H 2 and rare-gas targets have been made with fast, highly stripped projectiles in charge states as high as 59+. We have found an empirical scaling rule for electron-capture cross section in H 2 valid at energies above 275 keV/amu. Similar scaling might exist for other target gases. Cross sections are generally in good agreement with theory. We have found a scaling rule for electron loss from H in collisions with a fast highly stripped projectile, based on Olson's classical-trajectory Monte-Carlo calculations, and confirmed by measurements in an H 2 target. We have found a similar scaling rule for net ionization of rare-gas targets, based on Olson's CTMC calculations and the independent-electron model. Measurements are essentially consistent with the scaled cross sections. Calculations and measurements of recoil-ion charge-state spectra show large cross sections for the production of highly charged slow recoil ions

High density thermite mixture for shaped charge ordnance disposal

Directory of Open Access Journals (Sweden)

Tamer Elshenawy

2017-10-01

Full Text Available The effect of thermite mixture based on aluminum and ferric oxides for ammunition neutralization has been studied and tested. Thermochemical calculations have been carried out for different percentage of Al using Chemical Equilibrium Code to expect the highest performance thermite mixture used for shaped charge ordnance disposal. Densities and enthalpy of different formulations have been calculated and demonstrated. The optimized thermite formulation has been prepared experimentally using cold iso-static pressing technique, which exhibited relatively high density and high burning rate thermite mixture. The produced green product compacted powder mixture was tested against small caliber shaped charge bomblet for neutralization. Theoretical and experimental results showed that the prepared thermite mixture containing 33% of aluminum as a fuel with ferric oxide can be successfully used for shaped charge ordnance disposal.

Fuel and combustion stratification study of Partially Premixed Combustion

OpenAIRE

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...

Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer

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.

Charge transfer between O6+ and atomic hydrogen

Science.gov (United States)

Wu, Y.; Stancil, P. C.; Liebermann, H. P.; Buenker, R. J.; Schultz, D. R.; Hui, Y.

2011-05-01

The charge exchange process has been found to play a dominant role in the production of X-rays and/or EUV photons observed in cometary and planetary atmospheres and from the heliosphere. Charge transfer cross sections, especially state-selective cross sections, are necessary parameters in simulations of X-ray emission. In the present work, charge transfer due to collisions of ground state O6+(1s2 1 S) with atomic hydrogen has been investigated theoretically using the quantum-mechanical molecular-orbital close-coupling method (QMOCC). The multi-reference single- and double-excitation configuration interaction approach (MRDCI) has been applied to compute the adiabatic potential and nonadiabatic couplings, and the atomic basis sets used have been optimized with the method proposed previously to obtain precise potential data. Total and state-selective cross sections are calculated for energies between 10 meV/u and 10 keV/u. The QMOCC results are compared to available experimental and theoretical data as well as to new atomic-orbital close-coupling (AOCC) and classical trajectory Monte Carlo (CTMC) calculations. A recommended set of cross sections, based on the MOCC, AOCC, and CTMC calculations, is deduced which should aid in X-ray modeling studies.

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.

Anomalous magneto-elastic and charge doping effects in thallium-doped BaFe2As2

Science.gov (United States)

Sefat, Athena S.; Li, Li; Cao, Huibo B.; McGuire, Michael A.; Sales, Brian; Custelcean, Radu; Parker, David S.

2016-01-01

Within the BaFe2As2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba1-xTlxFe2As2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Néel temperature rises with small x, and then falls with additional x. Specifically, we find that Néel and structural transitions in BaFe2As2 (TN = Ts = 133 K) increase for x = 0.05 (TN = 138 K, Ts = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidence from single crystal X-ray diffraction and first principles calculations attributes the stronger magnetism in x = 0.05 to magneto-elastic coupling related to the shorter intraplanar Fe-Fe bond distance. With further thallium substitution, the transition temperatures decrease for x = 0.09 (TN = Ts = 131 K), and this is due to charge doping. We illustrate that small changes related to 3d transition-metal state can have profound effects on magnetism. PMID:26867821

Geometrical charged-particle optics. 2. ed.

International Nuclear Information System (INIS)

Rose, Harald

2013-01-01

Provides a unique theoretical treatment of charged-particle optics. Displays novel unpublished results on several topics. Provides insight into the properties of charged-particle devices. Treats wave optical properties of the electron. Presents the resolution limit of electron microscopes and novel theoretical treatment of the Stern-Gerlach effect. 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 discussed extensively. Beam properties such as emittance, brightness, transmissivity and the formation of caustics are outlined. Relativistic motion and spin precession of the electron are treated in a covariant way by introducing the Lorentz-invariant universal time and by extending Hamilton's principle from three to four spatial dimensions where the laboratory time is considered as the fourth pseudo-spatial coordinate. Using this procedure and introducing the self action of the electron, its accompanying electromagnetic field and its radiation field are calculated for arbitrary motion. In addition, the Stern

Medium-energy charged-particle data for evaluation

International Nuclear Information System (INIS)

Pearlstein, S.

1989-01-01

Medium-energy charged particles incident on targets can cause a variety of nuclear reactions. Charged-particle transport calculations require access to a large body of cross-section data, which results in interest in an evaluated charged-particle data library. Developing an evaluated data library can involve several steps. An index to the literature on measurements and theory is useful to locate information relevant to data evaluation. A computerized compilation of measurements facilitates the intercomparison of different experiments and the determination of how well data are known. Nuclear models, based on theory or phenomenological evidence, are compared with experiment and, where validated, are used to fill in regions where experimental data are not available. Finally, the selected data are placed into computer-readable formats for use in transport calculations. Specialized indexes to bibliography help the scientist to keep up with his field and catch up with new subjects of interest. Several indexes are relevant to medium-energy nuclear data. In addition, these data are covered in several reports not issued on a regular basis. The technical area of medium-energy charged-particle data is maturing. From isolated measurements and theories, a comprehensive approach toward establishing a validated data base extending from low to high energies is emerging

Use of a Spreadsheet to Calculate the Net Charge of Peptides and Proteins as a Function of pH: An Alternative to Using "Canned" Programs to Estimate the Isoelectric Point of These Important Biomolecules

Science.gov (United States)

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…

Two-dimensional analytical model of double-gate tunnel FETs with interface trapped charges including effects of channel mobile charge carriers

Science.gov (United States)

Xu, Huifang; Dai, Yuehua

2017-02-01

A two-dimensional analytical model of double-gate (DG) tunneling field-effect transistors (TFETs) with interface trapped charges is proposed in this paper. The influence of the channel mobile charges on the potential profile is also taken into account in order to improve the accuracy of the models. On the basis of potential profile, the electric field is derived and the expression for the drain current is obtained by integrating the BTBT generation rate. The model can be used to study the impact of interface trapped charges on the surface potential, the shortest tunneling length, the drain current and the threshold voltage for varying interface trapped charge densities, length of damaged region as well as the structural parameters of the DG TFET and can also be utilized to design the charge trapped memory devices based on TFET. The biggest advantage of this model is that it is more accurate, and in its expression there are no fitting parameters with small calculating amount. Very good agreements for both the potential, drain current and threshold voltage are observed between the model calculations and the simulated results. Project supported by the National Natural Science Foundation of China (No. 61376106), the University Natural Science Research Key Project of Anhui Province (No. KJ2016A169), and the Introduced Talents Project of Anhui Science and Technology University.

Clinical application of calculated split renal volume using computed tomography-based renal volumetry after partial nephrectomy: Correlation with technetium-99m dimercaptosuccinic acid renal scan data.

Science.gov (United States)

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.

Noether and Lie symmetries for charged perfect fluids

International Nuclear Information System (INIS)

Kweyama, M C; Govinder, K S; Maharaj, S D

2011-01-01

We study the underlying nonlinear partial differential equation that governs the behaviour of spherically symmetric charged fluids in general relativity. We investigate the conditions for the equation to admit a first integral or be reduced to quadratures using symmetry methods for differential equations. A general Noether first integral is found. We also undertake a comprehensive group analysis of the underlying equation using Lie point symmetries. The existence of a Lie symmetry is subject to solving an integro-differential equation in general; we investigate the conditions under which it can be reduced to quadratures. Earlier results for uncharged fluids and particular first integrals for charged matter are regained as special cases of our treatment.

Comments on evaluation of energy of partial discharges in ionization chambers

International Nuclear Information System (INIS)

Lechowski, Z.

1980-01-01

A method of evaluation of energy of partial discharges in ionization chambers which are intended for investigation on electric strength of insulating materials is presented. It is demonstrated that an ionization chamber must be considered as a set of discharge sources and that for energy evaluation an amplitude analysis of apparent charge of discharges is useful. (author)

Comparing D-branes and black holes with 0- and 6-brane charges

International Nuclear Information System (INIS)

Pierre, J.M.

1997-01-01

We consider configurations of D6-branes with a D0-brane charge given by recent work of Taylor and compute interaction potentials with various D-brane probes using a 1-loop open string calculation. These results are compared to a supergravity calculation using the solution given by Sheinblatt of an extremal black hole carrying 0-brane and 6-brane charges. copyright 1997 The American Physical Society

Mass and charge distribution in heavy-ion collisions

International Nuclear Information System (INIS)

Beck, F.; Dworzecka, M.; Feldmeier, H.

1978-01-01

A statistical model based on the independent particle picture is used to calculate mass and charge distributions in deep inelastic heavy-ion collisions. Different assumptions on volume and charge equilibrations are compared with measured variances of charge distributions. One combination of assumptions is clearly favoured by experiment, and gives a reasonable description of the variance versus energy loss curves up to energy losses of about 200 MeV in the heavy systems Kr+Ho and Xe+Bi, and up to about 60 MeV for the light system Ar+Ca [af

Calculating zeros: Non-equilibrium free energy calculations

International Nuclear Information System (INIS)

Oostenbrink, Chris; Gunsteren, Wilfred F. van

2006-01-01

Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

Factors influencing the charge distribution on Pd x Pt y bimetallic nanoparticles

Directory of Open Access Journals (Sweden)

Carlos M. Celis-Cornejo

2013-12-01

Full Text Available We performed quantum mechanics calculations to elucidate the electronic behavior of Pd-Pt bimetallic nanoparticles, using density functional theory, in response to particle size and stoichiometric composition. Using neutrally charged nanoparticles and the Bader charge analysis, we found that external Pd atoms were positively charged, which agrees with previous XPS observations of supported Pd-Pt nanoparticles. From the calculations, unsupported nanoparticles exhibit an electron transfer from Pd to Pt. This result supports the idea that Pd electron-deficient species are possibly responsible of the hydrogenating function of these catalysts, in the hydrodesulfurization of dibenzothiophene. Additionally, it was found that the particle size does not affect the electronic charge distribution and the stoichiometric composition is the factor that greatly influences this property in nanoparticles.

Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

Directory of Open Access Journals (Sweden)

M.A. Zayed

2017-03-01

Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

A modified space charge routine for high intensity bunched beams

International Nuclear Information System (INIS)

Lapostolle, P.; Lombardi, A.M.; Tanke, E.; Valero, S.; Garnett, R.W.; Wangler, T.P.

1996-01-01

A new routine and a computer code (DYNAC) for the calculation of space charge densities in a new generation of linear accelerators for various industrial applications is presented. The new beam dynamics method used in this code, employs a set of quasi-Liouvillian equations, allowing beam dynamics computations in long and complex structures for electrons, as well as protons and ions. With this new beam dynamics method, the coordinates of particles are known at any position in the accelerating elements, allowing multistep space charge calculations. (K.A.)

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

A New Way to Calculate Flow Pressure for Low Permeability Oil Well with Partially Penetrating Fracture

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.

Charge transport through DNA based electronic barriers

Science.gov (United States)

Patil, Sunil R.; Chawda, Vivek; Qi, Jianqing; Anantram, M. P.; Sinha, Niraj

2018-05-01

We report charge transport in electronic 'barriers' constructed by sequence engineering in DNA. Considering the ionization potentials of Thymine-Adenine (AT) and Guanine-Cytosine (GC) base pairs, we treat AT as 'barriers'. The effect of DNA conformation (A and B form) on charge transport is also investigated. Particularly, the effect of width of 'barriers' on hole transport is investigated. Density functional theory (DFT) calculations are performed on energy minimized DNA structures to obtain the electronic Hamiltonian. The quantum transport calculations are performed using the Landauer-Buttiker framework. Our main findings are contrary to previous studies. We find that a longer A-DNA with more AT base pairs can conduct better than shorter A-DNA with a smaller number of AT base pairs. We also find that some sequences of A-DNA can conduct better than a corresponding B-DNA with the same sequence. The counterions mediated charge transport and long range interactions are speculated to be responsible for counter-intuitive length and AT content dependence of conductance of A-DNA.

Excitation and charge transfer in He/sup +/+H collisions. A study of the origin dependence of calculated cross sections

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.

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)

Space-charge-limited currents in electron-irradiated dielectrics

International Nuclear Information System (INIS)

Nunes de Oliveira, L.; Gross, B.

1975-01-01

This paper develops the theory of steady-state currents generated in a dielectric placed between positively or negatively biased electrodes and irradiated with a partially penetrating electron beam. The dielectric is divided into an irradiated region (IR), which extends from the electrode of incidence to the extrapolated range of the beam, and a nonirradiated region (NIR). In the IR the primary beam generates an electron-hole plasma. Its end plane acts as a virtual electrode embedded in the dielectric. Currents are space-charge limited in the NIR and Ohmic in the IR which is characterized by a uniform radiation-induced conductivity. Depending on the polarity of the electrode bias, electrons or holes are drawn from the IR into the NIR. The theory correctly predicts an apparent threshold effect for the inset of steady-state currents: the current amplitudes remain small as long as the electron range is smaller than half the sample thickness, and increase strongly only afterwards. Calculated current curves for different beam energies are in satisfactory agreement with experimental results. The role of the electron beam as a virtual electrode is discussed

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.

Study on Charged Top-Pion Decay Processes

Institute of Scientific and Technical Information of China (English)

WANG Xue-Lei; XU Wen-Na; DU Lin-Lin

2004-01-01

In the framework of top-color assisted technicolor (TC2) theory, we study the four decay processes of charged top-pion, i.e., П+t → t-b, П+t → c-b, П+t → W+γ П+t → W+ Z0. The decay branching ratio of these modes are calculated. The results show that the main decay channels of charged top-pion are the tree level modes: П+t → t-b and П+t → c-b. Light П+t is easier to be detected than heavy one at future coliders. So, the study provides us with some useful informations to search for charged top-pion.

Gravitational instantons as models for charged particle systems

Science.gov (United States)

Franchetti, Guido; Manton, Nicholas S.

2013-03-01

In this paper we propose ALF gravitational instantons of types A k and D k as models for charged particle systems. We calculate the charges of the two families. These are -( k + 1) for A k , which is proposed as a model for k + 1 electrons, and 2 - k for D k , which is proposed as a model for either a particle of charge +2 and k electrons or a proton and k - 1 electrons. Making use of preferred topological and metrical structures of the manifolds, namely metrically preferred representatives of middle dimension homology classes, we construct two different energy functionals which reproduce the Coulomb interaction energy for a system of charged particles.

Status and prospects for the calculation of hadron structure from lattice QCD

International Nuclear Information System (INIS)

Renner, Dru B.

2010-02-01

Lattice QCD calculations of hadron structure are a valuable complement to many experimental programs as well as an indispensable tool to understand the dynamics of QCD. I present a focused review of a few representative topics chosen to illustrate both the challenges and advances of our community: the momentum fraction, axial charge and charge radius of the nucleon. I will discuss the current status of these calculations and speculate on the prospects for accurate calculations of hadron structure from lattice QCD. (orig.)

Online calibration of high-frequency partial discharge signals in three-phase belted power cables

NARCIS (Netherlands)

Wouters, P.A.A.F.

2005-01-01

Partial discharge (PD) magnitudes from classical detection techniques are expressed in terms of apparent charges. Signals from HF/VHF/UHF techniques on substation components are often hard to express in this quantity because of complex signal excitation and propagation channels. A method to

Classical/quantum correspondence in state selective charge transfer and excitation reactions involving highly charged ions and hydrogen

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.

UV completions of partial compositeness: the case for a SU(4) gauge group

International Nuclear Information System (INIS)

Ferretti, Gabriele

2014-01-01

We present a model of partial compositeness arising as the IR limit of a SU(4) gauge theory with only fermionic matter. This group is one of the most promising ones among a handful of possible choices allowing a symmetry breaking pattern incorporating custodial symmetry and a top partner candidate, while retaining asymptotic freedom. It is favored for not giving rise to lepto-quarks or Landau poles in the SM gauge couplings. The minimal UV theory consists of five hyperfermions in the anti-symmetric representation and three in the fundamental and anti-fundamental. The IR theory is centered around the coset SU(5)/SO(5), with top partners in the fundamental of SO(5), giving rise to one composite fermion of electric charge 5/3, three of charge 2/3 and one of charge −1/3. Electro-Weak symmetry breaking occurs via top-quark-driven vacuum misalignment. The top quark mass is generated via the mechanism of partial compositeness, while the remaining fermions acquire a mass via a standard quadratic coupling to the Higgs. We compute the top and bottom quark mass matrix and the Electro-Weak currents of the composite fermions. The model does not give rise to unacceptably large deviations from the SM Z→bb-bar decay width.

Heterogeneous nucleation in multi-component vapor on a partially wettable charged conducting particle. II. The generalized Laplace, Gibbs-Kelvin, and Young equations and application to nucleation.

Science.gov (United States)

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).

Noise in position measurement by centroid calculation

International Nuclear Information System (INIS)

Volkov, P.

1996-01-01

The position of a particle trajectory in a gaseous (or semiconductor) detector can be measured by calculating the centroid of the induced charge on the cathode plane. The charge amplifiers attached to each cathode strip introduce noise which is added to the signal. This noise broadens the position resolution line. Our article gives an analytical tool to estimate the resolution broadening due to the noise per strip and the number of strips involved in the centroid calculation. It is shown that the position resolution increases faster than the square root of the number of strips involved. We also consider the consequence of added interstrip capacitors, intended to diminish the differential nonlinearity. It is shown that the position error increases slower than linearly with the interstrip capacities, due to the cancellation of correlated noise. The estimation we give, can be applied to calculations of position broadening other than the centroid finding. (orig.)

Through-flow analysis of steam turbines operating under partial admission

International Nuclear Information System (INIS)

Delabriere, H.; Werthe, J.M.

1993-05-01

In order to produce electric energy with improved efficiency, Electricite de France has to check the performances of equipment proposed by manufacturers. In the specific field of steam turbines, one of the main tools of analysis is the quasi 3D through flow computer code CAPTUR, which enables the calculation of all the aerothermodynamic parameters in a steam turbine. The last development that has been performed on CAPTUR is the extension to a calculation of a flow within a turbine operating under partial admission. For such turbines, it is now possible to calculate an internal flow field, and determine the efficiency, in a much more accurate way than with previous methods, which consist in an arbitrary efficiency correction on an averaged 1D flow calculation. From the aerodynamic point of view, partial admission involves specific losses in the first stage, then expansion and turbulent mixing just downstream of the first stage. Losses in the first stage are of very different types: windage, pumping and expansion at the ends of an admission sector. Their values have been estimated, with help of experimental results, and then expressed as a slow down coefficient applied to the relative velocity at the blade outlet. As for the flow downstream the first stage, a computational analysis has been made with specific 2D and 3D codes. It has led to define the numerical treatment established in the CAPTUR code. Some problems had to be solved to make compatible a quasi 3D formulation, making an average in the azimutal direction and using a streamline curvature method, with an absolute 3D phenomenon. Certain limitations of the working conditions were first adopted, but a generalization is on hand. The calculation of a nuclear HP steam turbine operating under partial admission has been performed. Calculation results are in good accordance with tests results, especially as regards the expansion line along the stages. The code CAPTUR will be particularly useful for the calculation

Simulation assessment of continuous simulating moving bed chromatography process with partial feed and new strategy with partial feed

Directory of Open Access Journals (Sweden)

H. Khan

2009-09-01

Full Text Available Partial Feed simulating moving bed (SMB has proved to be more efficient in binary separation performance (purity, recovery, productivity because of its two additional degrees of freedom, namely feed length and feed time, as compared to classical SMB process. The binary separation of dextran T6 and fructose with linear isotherm is modeled with Aspen Chromatography simulator in a four zone SMB with one column per zone for both normal-feed and Partial Feed. Increase in number of feed length and feed time in the cycle plays a very important role in the separation performance with Partial Feed. In addition, the effect of mode of operation (early or late introduction of increase in number of feed length in the cycle on product purity and recovery is also investigated. Furthermore, the binary separation system is designed with the safety margin method and the optimum operating parameters for simulation are calculated with triangle theory. Finally, a new strategy with Partial Feed is developed, showing improved separation performance relative to the basic four-zone SMB with regard to extract stream purity and recovery. The results of the proposed study can served as a useful summary of Partial Feed operation.

Inductance loop and partial

CERN Document Server

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 distribution in the ternary fragmentation of {sup 252}Cf

Energy Technology Data Exchange (ETDEWEB)

Senthil Kannan, M.T.; Balasubramaniam, M. [Bharathiar University, Department of Physics, Coimbatore (India)

2017-08-15

We present here, for the first time, a study on ternary fragmentation charge distribution of {sup 252}Cf using the convolution integral method and the statistical theory. The charge distribution for all possible charge combinations of a ternary breakup are grouped as a bin containing different mass partitions. Different bins corresponding to various third fragments with mass numbers from A{sub 3} = 16 to 84 are identified with the available experimental masses. The corresponding potential energy surfaces are calculated using the three cluster model for the two arrangements A{sub 1} + A{sub 2} + A{sub 3} and A{sub 1} + A{sub 3} + A{sub 2}. The ternary fragmentation yield values are calculated for the ternary combination from each bin possessing minimum potential energy. The yields of the resulting ternary combinations as a function of the charge numbers of the three fragments are analyzed for both the arrangements. The calculations are carried out at different excitation energies of the parent nucleus. For each excitation energy the temperature of the three fragments are iteratively computed conserving the total energy. The distribution of fragment temperatures corresponding to different excitation energies for some fixed third fragments are discussed. The presence of the closed shell nucleus Sn in the favourable ternary fragmentation is highlighted. (orig.)

The effect of space charge force on beams extracted from ECR ion sources

International Nuclear Information System (INIS)

Xie, Z.Q.

1989-01-01

A new 3 dimensional ray tracing code BEAM-3D, with a simple model to calculate the space charge force of multiple ion species, is under development and serves as a theoretical tool to study the ECRIS beam formation. Excellent agreement between the BEAM-3D calculations and beam profile and emittance measurements of the total extracted helium 1+ beam from the RTECR ion source was obtained when a low degree of beam neutralization was assumed in the calculations. The experimental evidence indicates that the positive space charge effects dominate the early RTECR ion source beam formation and beamline optics matching process. A review of important beam characteristics is made, including a conceptual model for the space charge beam blow up. Better beam transport through the RTECR beamline analysis magnet has resulted after an extraction geometry modification in which the space charge force was more correctly matched. This work involved the development of an online beam characteristic measuring apparatus which will also be described

DFT calculations of the charged states of N@C60 and Fe4 single molecule magnets investigated in tunneling spectroscopy

Science.gov (United States)

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).

GNSS-based Road Charging Systems - Assessment of Vehicle Location Determination

DEFF Research Database (Denmark)

Zabic, Martina

the collected data from the experiment, in its original for, as it would be used as input for the automated charge calculation process in a road charging system. Furthermore, new methodologies are developed for assessing the performance of the vehicle location determination function in terms of data reliability...

Feasibility study on partial insulation winding technique for the development of self-protective MgB2 magnet

Science.gov (United States)

Kim, Y. G.; Kim, J. C.; Kim, J. M.; Yoo, B. H.; Hwang, D. Y.; Lee, H. G.

2018-06-01

This study investigates the feasibility of using the partial insulation winding technique for the development of a self-protective MgB2 MRI magnet with a fast charge-discharge rate. Charge-discharge and quench tests for a prototype PI MgB2 magnet confirmed that the magnet was successfully operated at full-field performance and exhibited self-protecting behavior in the event of a quench. Nonetheless, the required time to charge the 0.5-T/300-mm PI MgB2 magnet was almost five days, implying that the charge-discharge delay of the PI MgB2 magnet still needs to be ameliorated further to develop a real-scale MgB2 MRI magnet with a fast charge-discharge rate.

Charge carrier relaxation model in disordered organic semiconductors

International Nuclear Information System (INIS)

Lu, Nianduan; Li, Ling; Sun, Pengxiao; Liu, Ming

2013-01-01

The relaxation phenomena of charge carrier in disordered organic semiconductors have been demonstrated and investigated theoretically. An analytical model describing the charge carrier relaxation is proposed based on the pure hopping transport theory. The relation between the material disorder, electric field and temperature and the relaxation phenomena has been discussed in detail, respectively. The calculated results reveal that the increase of electric field and temperature can promote the relaxation effect in disordered organic semiconductors, while the increase of material disorder will weaken the relaxation. The proposed model can explain well the stretched-exponential law by adopting the appropriate parameters. The calculation shows a good agreement with the experimental data for organic semiconductors

Symmetric charge transfer cross section of uranium

International Nuclear Information System (INIS)

Shibata, Takemasa; Ogura, Koichi

1995-03-01

Symmetric charge transfer cross section of uranium was calculated under consideration of reaction paths. In the charge transfer reaction a d 3/2 electron in the U atom transfers into the d-electron site of U + ( 4 I 9/2 ) ion. The J value of the U atom produced after the reaction is 6, 5, 4 or 3, at impact energy below several tens eV, only resonant charge transfer in which the product atom is ground state (J=6) takes place. Therefore, the cross section is very small (4-5 x 10 -15 cm 2 ) compared with that considered so far. In the energy range of 100-1000eV the cross section increases with the impact energy because near resonant charge transfer in which an s-electron in the U atom transfers into the d-electron site of U + ion. Charge transfer cross section between U + in the first excited state (289 cm -1 ) and U in the ground state was also obtained. (author)

Ab initio calculations of the electronic structure and bonding characteristics of LaB6

International Nuclear Information System (INIS)

Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

2005-01-01

Lanthanum hexaboride (LaB 6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB 6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB 6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB 6 system and partially explains its high efficiency as a thermionic emitter

Charge transport in amorphous organic semiconductors

Energy Technology Data Exchange (ETDEWEB)

Lukyanov, Alexander

2011-03-15

Organic semiconductors with the unique combination of electronic and mechanical properties may offer cost-effective ways of realizing many electronic applications, e. g. large-area flexible displays, printed integrated circuits and plastic solar cells. In order to facilitate the rational compound design of organic semiconductors, it is essential to understand relevant physical properties e. g. charge transport. This, however, is not straightforward, since physical models operating on different time and length scales need to be combined. First, the material morphology has to be known at an atomistic scale. For this atomistic molecular dynamics simulations can be employed, provided that an atomistic force field is available. Otherwise it has to be developed based on the existing force fields and first principle calculations. However, atomistic simulations are typically limited to the nanometer length- and nanosecond time-scales. To overcome these limitations, systematic coarse-graining techniques can be used. In the first part of this thesis, it is demonstrated how a force field can be parameterized for a typical organic molecule. Then different coarse-graining approaches are introduced together with the analysis of their advantages and problems. When atomistic morphology is available, charge transport can be studied by combining the high-temperature Marcus theory with kinetic Monte Carlo simulations. The approach is applied to the hole transport in amorphous films of tris(8- hydroxyquinoline)aluminium (Alq{sub 3}). First the influence of the force field parameters and the corresponding morphological changes on charge transport is studied. It is shown that the energetic disorder plays an important role for amorphous Alq{sub 3}, defining charge carrier dynamics. Its spatial correlations govern the Poole-Frenkel behavior of the charge carrier mobility. It is found that hole transport is dispersive for system sizes accessible to simulations, meaning that calculated

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

Effects of oxygen partial pressure on Li-air battery performance

Science.gov (United States)

Kwon, Hyuk Jae; Lee, Heung Chan; Ko, Jeongsik; Jung, In Sun; Lee, Hyun Chul; Lee, Hyunpyo; Kim, Mokwon; Lee, Dong Joon; Kim, Hyunjin; Kim, Tae Young; Im, Dongmin

2017-10-01

For application in electric vehicles (EVs), the Li-air battery system needs an air intake system to supply dry oxygen at controlled concentration and feeding rate as the cathode active material. To facilitate the design of such air intake systems, we have investigated the effects of oxygen partial pressure (≤1 atm) on the performance of the Li-air cell, which has not been systematically examined. The amounts of consumed O2 and evolved CO2 from the Li-air cell are measured with a custom in situ differential electrochemical gas chromatography-mass spectrometry (DEGC-MS). The amounts of consumed O2 suggest that the oxygen partial pressure does not affect the reaction mechanism during discharge, and the two-electron reaction occurs under all test conditions. On the other hand, the charging behavior varies by the oxygen partial pressure. The highest O2 evolution ratio is attained under 70% O2, along with the lowest CO2 evolution. The cell cycle life also peaks at 70% O2 condition. Overall, an oxygen partial pressure of about 0.5-0.7 atm maximizes the Li-air cell capacity and stability at 1 atm condition. The findings here indicate that the appropriate oxygen partial pressure can be a key factor when developing practical Li-air battery systems.

Generation of charge imbalance in a superconductor by a temperature gradient

International Nuclear Information System (INIS)

Entin-Wohlman, O.; Orbach, R.

1980-01-01

The charge-imbalance voltage in a superconductor carrying a current in the presence of a temperature gradient is calculated from the Boltzmann equation in the clean limit. We demonstrate why the Green's-function approach in the dirty limit, first performed by Schmid and Schoem, generates the same Boltzmann-like equation for the distribution function. In addition, the charge-imbalance voltage in the absence of an impressed current is calculated. It is shown to depend on del 2 T+(delT) 2 /T, and not solely on (delT) 2 . The calculations are limited to the temperature regime near T/sub c/, such that Δ<< T

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

Science.gov (United States)

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

Charging performance of automotive batteries-An underestimated factor influencing lifetime and reliable battery operation

Science.gov (United States)

Sauer, Dirk Uwe; Karden, Eckhard; Fricke, Birger; Blanke, Holger; Thele, Marc; Bohlen, Oliver; Schiffer, Julia; Gerschler, Jochen Bernhard; Kaiser, Rudi

Dynamic charge acceptance and charge acceptance under constant voltage charging conditions are for two reasons essential for lead-acid battery operation: energy efficiency in applications with limited charging time (e.g. PV systems or regenerative braking in vehicles) and avoidance of accelerated ageing due to sulphation. Laboratory tests often use charge regimes which are beneficial for the battery life, but which differ significantly from the operating conditions in the field. Lead-acid batteries in applications with limited charging time and partial-state-of-charge operation are rarely fully charged due to their limited charge acceptance. Therefore, they suffer from sulphation and early capacity loss. However, when appropriate charging strategies are applied most of the lost capacity and thus performance for the user may be recovered. The paper presents several aspects of charging regimes and charge acceptance. Theoretical and experimental investigations show that temperature is the most critical parameter. Full charging within short times can be achieved only at elevated temperatures. A strong dependency of the charge acceptance during charging pulses on the pre-treatment of the battery can be observed, which is not yet fully understood. But these effects have a significant impact on the fuel efficiency of micro-hybrid electric vehicles.

Charge-density study of crystalline beryllium

Energy Technology Data Exchange (ETDEWEB)

Stewart, R F [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA). Dept. of Chemistry

1977-01-01

The X-ray structure factors for crystalline beryllium measured by Brown (Phil. Mag. (1972), 26, 1377) have been analyzed with multipole deformation functions for charge-density information. Single exponential radial functions were used for the valence charge density. A valence monopole plus the three harmonics, P/sup 3//sub 5/(cos theta) sin 3phi, P/sub 6/(cos theta) and P/sup 3//sub 7/(cos theta) sin 3phi, provide a least-squares fit to the data with Rsub(w)=0.0081. The superposition of these density functions describes a bonding charge density between Be atoms along the c axis through the tetrahedral vacancy. The results reported here are in qualitative agreement with a recent pseudo-potential calculation of metallic beryllium. The final residuals in the analysis are largest at high sin theta/lambda values. This suggests that core charge deformation is present and/or anharmonic motion of the nuclei is appreciable.

Coulomb-Fourier representation approach to three-body scattering with charged particles

International Nuclear Information System (INIS)

Alt, E.O.; Levin, S.B.; Yakovlev, S.L.

2004-01-01

We present a novel approach for calculating charged-composite particle scattering. It consists in eliminating by means of a suitably chosen representation that part of the interaction which is of longest range and, hence, gives rise to all the troublesome features which plague charged particle scattering theories. In this paper only the simplest case is considered, namely that of two charged and one neutral particles which interact via pairwise strong potentials, and a repulsive Coulomb potential between the charged particles

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

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

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

Apparatus to detect stable fractional charges on matter

International Nuclear Information System (INIS)

Vanderspek, R.

1980-04-01

The construction of an apparatus designed to detect stable fractional charges on matter, if they exist, to the level of 10 -24 per nucleon is reported and discussed. The charges on a stream of highly consistent droplets produced by the apparatus are determined by accurate measurement of the deflection of the droplets in falling through a static electric field. Maintenance of certain parameters of operation calculated to limit the random effects of electrical and aerodynamical disturbances on the droplets indicate a precision in the measurement of the charge on a droplet of 0.02e can be attained. 7 figures

Charge-pickup of 238U at relativistic energies

International Nuclear Information System (INIS)

Rubehn, T.; Bassini, R.; Blaich, T.; Imme, G.; Iori, I.; Kunze, W.D.; Lindenstruth, V.; Lynen, U.; Moehlenkamp, T.; Moretto, L.G.; Ocker, B.; Pochodzalla, J.; Raciti, G.; Schuettauf, A.; Serfling, V.; Trautmann, W.; Trzcinski, A.; Verde, G.; Woerner, A.; Zude, E.; Zwieglinski, B.

1995-10-01

Cross sections for the charge-pickup of 238 U projectiles were measured at E/A=600 and 1000 MeV for seven different targets (Be, C, Al, Cu, In, Au and U). Events with two fission fragments with a sum charge of 93 in the exit channel were selected. Due to the significant excitation energy, the dominant part of produced Np nuclei fission instead of decaying to the ground state by evaporation. The observed cross sections can be well reproduced by intranuclear-cascade-plus-evaporation calculations and, therefore, confirm recent results that no exotic processes are needed to explain charge-pickup processes. (orig.)

Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond

Science.gov (United States)

Löfgren, Robin; Pawar, Ravinder; Öberg, Sven; Larsson, J. Andreas

2018-02-01

Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of the opposite sign, which makes slab supercells problematic because of an arbitrary dependence on the vacuum thickness. In this work, we test the method of using neutral supercells through the use of a substitutional electron donor (acceptor) to describe charged systems. We use density functional theory (DFT) to compare the effects of charging the well-studied NV-center in diamond by a substitutional donor nitrogen. We investigate the influence of the donor-N on the NV-center properties as a function of the distance between them, and find that they converge toward those obtained when adding an electron. We analyze the spin density and conclude that the donor-N has a zero magnetic moment, and thus, will not be seen in electron spin resonance. We validate our DFT energies through comparison to GW simulations. Charging the NV-center with a substitutional donor-N enables accurate calculations of slabs, without the ambiguity of using charged supercells. Implantation of donor-N atoms opens up the possibility to engineer NV-centers with the desired charge state for future ICT and sensor applications.

Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ --> Ti4+ charge transfer transitions in oxides and silicates

Science.gov (United States)

Sherman, David M.

1987-01-01

A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

Extraction of potential energy in charge asymmetry coordinate from experimental fission data

Energy Technology Data Exchange (ETDEWEB)

Pasca, H. [Joint Institute for Nuclear Research, Dubna (Russian Federation); ' ' Babes-Bolyai' ' Univ., Cluj-Napoca (Romania); Andreev, A.V.; Adamian, G.G. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Antonenko, N.V. [Joint Institute for Nuclear Research, Dubna (Russian Federation); Tomsk Polytechnic Univ. (Russian Federation). Mathematical Physics Dept.

2016-12-15

For fissioning isotopes of Ra, Ac, Th, Pa, and U, the potential energies as a function of the charge asymmetry coordinate are extracted from the experimental charge distributions of the fission fragment and compared with the calculated scission-point driving potentials. The role of the potential energy surfaces in the description of the fission charge distribution is discussed. (orig.)

The influence of hydrogen intercalation on inner pressure of Ni/MH battery during fast charge

Science.gov (United States)

Shi, Jianzhen; Wu, Feng; Hu, Daozhong; Chen, Shi; Mao, Licai; Wang, Guoqing

Gaseous hydrogen is confirmed to be the main component and primarily responsible for the inner pressure rise inside the 8-Ah Ni/MH batteries during fast charge. Based on a temperature-dependent pressure model proposed in this work, the kinetic characteristics of the hydrogen evolution were investigated. The overpotential and exchange current density were obtained by fitting the presented equation to the experimental data. Moreover, the profiles of hydrogen concentration during fast charge was further modeled and calculated according to the proposed mathematical model of hydrogen intercalation. It is indicated that diffusion step controls the fast charge performances and the higher the charge rate is, the more quickly the negative electrode attains to the maximum surface intercalation fraction, and however, the calculated results also show that further charge can reduce the difference of charge efficiency among the various rate during fast charge. Numerical investigations also reveal that the increase of diffusion coefficient and decrease of the particle size can efficiently improve the characteristics of fast charge, respectively.

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

Science.gov (United States)

Krishnan, M.

2017-05-01

We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or

Partial solvation parameters and LSER molecular descriptors

International Nuclear Information System (INIS)

Panayiotou, Costas

2012-01-01

Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol

Study of charge exchanges of heavy ions passing through solids

International Nuclear Information System (INIS)

Baron, Eric.

1975-01-01

The charge state distributions of 1 to 6MeV/nucleon heavy ions (from oxygen to krypton) passing through thin targets of various materials (C, Cu, Ag, Au) are studied. The variation of the average charge state and of the charge state fractions as a function of the thickness of carbon targets ranging from zero to the equilibrium thickness is measured; this allows the calculation of effective cross-sections of the charge changing process. It is also shown that the lower the target atomic number, the higher the average charge state, which is explained by a decrease of the capture cross sections. Finally, a semi-empirical formula predicting the average charge state is proposed, as an extension of Betz's and Nikolaev and Dmitriev's formula [fr