Theoretical Calculation of the Power Spectra of the Rolling and Yawing Moments on a Wing in Random Turbulence

NASA Technical Reports Server (NTRS)

Eggleston, John M; Diederich, Franklin W

1957-01-01

The correlation functions and power spectra of the rolling and yawing moments on an airplane wing due to the three components of continuous random turbulence are calculated. The rolling moments to the longitudinal (horizontal) and normal (vertical) components depend on the spanwise distributions of instantaneous gust intensity, which are taken into account by using the inherent properties of symmetry of isotropic turbulence. The results consist of expressions for correlation functions or spectra of the rolling moment in terms of the point correlation functions of the two components of turbulence. Specific numerical calculations are made for a pair of correlation functions given by simple analytic expressions which fit available experimental data quite well. Calculations are made for four lift distributions. Comparison is made with the results of previous analyses which assumed random turbulence along the flight path and linear variations of gust velocity across the span.

Development and application of a hybrid transport methodology for active interrogation systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Royston, K.; Walters, W.; Haghighat, A.

A hybrid Monte Carlo and deterministic methodology has been developed for application to active interrogation systems. The methodology consists of four steps: i) neutron flux distribution due to neutron source transport and subcritical multiplication; ii) generation of gamma source distribution from (n, 7) interactions; iii) determination of gamma current at a detector window; iv) detection of gammas by the detector. This paper discusses the theory and results of the first three steps for the case of a cargo container with a sphere of HEU in third-density water cargo. To complete the first step, a response-function formulation has been developed tomore » calculate the subcritical multiplication and neutron flux distribution. Response coefficients are pre-calculated using the MCNP5 Monte Carlo code. The second step uses the calculated neutron flux distribution and Bugle-96 (n, 7) cross sections to find the resulting gamma source distribution. In the third step the gamma source distribution is coupled with a pre-calculated adjoint function to determine the gamma current at a detector window. The AIMS (Active Interrogation for Monitoring Special-Nuclear-Materials) software has been written to output the gamma current for a source-detector assembly scanning across a cargo container using the pre-calculated values and taking significantly less time than a reference MCNP5 calculation. (authors)« less

Statistical tests for whether a given set of independent, identically distributed draws comes from a specified probability density.

PubMed

Tygert, Mark

2010-09-21

We discuss several tests for determining whether a given set of independent and identically distributed (i.i.d.) draws does not come from a specified probability density function. The most commonly used are Kolmogorov-Smirnov tests, particularly Kuiper's variant, which focus on discrepancies between the cumulative distribution function for the specified probability density and the empirical cumulative distribution function for the given set of i.i.d. draws. Unfortunately, variations in the probability density function often get smoothed over in the cumulative distribution function, making it difficult to detect discrepancies in regions where the probability density is small in comparison with its values in surrounding regions. We discuss tests without this deficiency, complementing the classical methods. The tests of the present paper are based on the plain fact that it is unlikely to draw a random number whose probability is small, provided that the draw is taken from the same distribution used in calculating the probability (thus, if we draw a random number whose probability is small, then we can be confident that we did not draw the number from the same distribution used in calculating the probability).

Studies of the Intrinsic Complexities of Magnetotail Ion Distributions: Theory and Observations

NASA Technical Reports Server (NTRS)

Ashour-Abdalla, Maha

1998-01-01

This year we have studied the relationship between the structure seen in measured distribution functions and the detailed magnetospheric configuration. Results from our recent studies using time-dependent large-scale kinetic (LSK) calculations are used to infer the sources of the ions in the velocity distribution functions measured by a single spacecraft (Geotail). Our results strongly indicate that the different ion sources and acceleration mechanisms producing a measured distribution function can explain this structure. Moreover, individual structures within distribution functions were traced back to single sources. We also confirmed the fractal nature of ion distributions.

Application of quasi-distributions for solving inverse problems of neutron and {gamma}-ray transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pogosbekyan, L.R.; Lysov, D.A.

The considered inverse problems deal with the calculation of the unknown values of nuclear installations by means of the known (goal) functionals of neutron/{gamma}-ray distributions. The example of these problems might be the calculation of the automatic control rods position as function of neutron sensors reading, or the calculation of experimentally-corrected values of cross-sections, isotopes concentration, fuel enrichment via the measured functional. The authors have developed the new method to solve inverse problem. It finds flux density as quasi-solution of the particles conservation linear system adjointed to equalities for functionals. The method is more effective compared to the one basedmore » on the classical perturbation theory. It is suitable for vectorization and it can be used successfully in optimization codes.« less

mrpy: Renormalized generalized gamma distribution for HMF and galaxy ensemble properties comparisons

NASA Astrophysics Data System (ADS)

Murray, Steven G.; Robotham, Aaron S. G.; Power, Chris

2018-02-01

mrpy calculates the MRP parameterization of the Halo Mass Function. It calculates basic statistics of the truncated generalized gamma distribution (TGGD) with the TGGD class, including mean, mode, variance, skewness, pdf, and cdf. It generates MRP quantities with the MRP class, such as differential number counts and cumulative number counts, and offers various methods for generating normalizations. It can generate the MRP-based halo mass function as a function of physical parameters via the mrp_b13 function, and fit MRP parameters to data in the form of arbitrary curves and in the form of a sample of variates with the SimFit class. mrpy also calculates analytic hessians and jacobians at any point, and allows the user to alternate parameterizations of the same form via the reparameterize module.

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-09-05

Accurate theoretical calculation of photoelectron angular distributions for general molecules is becoming an important tool to image various chemical reactions in real time. We show in this article that not only photoionization total cross sections but also photoelectron angular distributions can be accurately calculated using complex Gauss-type orbital (cGTO) basis functions. Our method can be easily combined with existing quantum chemistry techniques including electron correlation effects, and applied to various molecules. The so-called two-potential formula is applied to represent the transition dipole moment from an initial bound state to a final continuum state in the molecular coordinate frame. The two required continuum functions, the zeroth-order final continuum state and the first-order wave function induced by the photon field, have been variationally obtained using the complex basis function method with a mixture of appropriate cGTOs and conventional real Gauss-type orbitals (GTOs) to represent the continuum orbitals as well as the remaining bound orbitals. The complex orbital exponents of the cGTOs are optimized by fitting to the outgoing Coulomb functions. The efficiency of the current method is demonstrated through the calculations of the asymmetry parameters and molecular-frame photoelectron angular distributions of H2+ and H2 . In the calculations of H2 , the static exchange and random phase approximations are employed, and the dependence of the results on the basis functions is discussed. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Smeared quasidistributions in perturbation theory

NASA Astrophysics Data System (ADS)

Monahan, Christopher

2018-03-01

Quasi- and pseudodistributions provide a new approach to determining parton distribution functions from first principles' calculations of QCD. Here, I calculate the flavor nonsinglet unpolarized quasidistribution at one loop in perturbation theory, using the gradient flow to remove ultraviolet divergences. I demonstrate that, as expected, the gradient flow does not change the infrared structure of the quasidistribution at one loop and use the results to match the smeared matrix elements to those in the MS ¯ scheme. This matching calculation is required to relate numerical results obtained from nonperturbative lattice QCD computations to light-front parton distribution functions extracted from global analyses of experimental data.

Peculiarities of the momentum distribution functions of strongly correlated charged fermions

NASA Astrophysics Data System (ADS)

Larkin, A. S.; Filinov, V. S.; Fortov, V. E.

2018-01-01

New numerical version of the Wigner approach to quantum thermodynamics of strongly coupled systems of particles has been developed for extreme conditions, when analytical approximations based on different kinds of perturbation theories cannot be applied. An explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. Fermi statistical effects are accounted for by effective pair pseudopotential depending on coordinates, momenta and degeneracy parameter of particles and taking into account Pauli blocking of fermions. A new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been developed. Calculations of the momentum distribution functions and the pair correlation functions of degenerate ideal Fermi gas have been carried out for testing the developed approach. Comparison of the obtained momentum distribution functions of strongly correlated Coulomb systems with the Maxwell-Boltzmann and the Fermi distributions shows the significant influence of interparticle interaction both at small momenta and in high energy quantum ‘tails’.

EFFECTS OF LASER RADIATION ON MATTER: Distribution function of microinclusions in polymethylmethacrylate and its evolution under the influence of a series of laser pulses

NASA Astrophysics Data System (ADS)

Glauberman, G. Ya; Savanin, S. Yu; Shkunov, V. V.; Shumov, D. E.

1990-08-01

A new method is proposed for the derivation of the distribution function of the experimentally determined breakdown thresholds of absorbing microinclusions in a transparent insulator. Expressions are obtained for describing the evolution of this function in the course of irradiation of the insulator with laser pulses of constant energy density. The method is applied to calculate the distribution function of microinclusions in polymethylmethacrylate and the evolution of this function.

Lattice QCD exploration of parton pseudo-distribution functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Orginos, Kostas; Radyushkin, Anatoly; Karpie, Joseph

Here, we demonstrate a new method of extracting parton distributions from lattice calculations. The starting idea is to treat the generic equal-time matrix elementmore » $${\\cal M} (Pz_3, z_3^2)$$ as a function of the Ioffe time $$\

Lattice QCD exploration of parton pseudo-distribution functions

DOE PAGES

Orginos, Kostas; Radyushkin, Anatoly; Karpie, Joseph; ...

2017-11-08

Here, we demonstrate a new method of extracting parton distributions from lattice calculations. The starting idea is to treat the generic equal-time matrix elementmore » $${\\cal M} (Pz_3, z_3^2)$$ as a function of the Ioffe time $$\

Collisionless distribution function for the relativistic force-free Harris sheet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stark, C. R.; Neukirch, T.

A self-consistent collisionless distribution function for the relativistic analogue of the force-free Harris sheet is presented. This distribution function is the relativistic generalization of the distribution function for the non-relativistic collisionless force-free Harris sheet recently found by Harrison and Neukirch [Phys. Rev. Lett. 102, 135003 (2009)], as it has the same dependence on the particle energy and canonical momenta. We present a detailed calculation which shows that the proposed distribution function generates the required current density profile (and thus magnetic field profile) in a frame of reference in which the electric potential vanishes identically. The connection between the parameters ofmore » the distribution function and the macroscopic parameters such as the current sheet thickness is discussed.« less

Development of a calculation method for estimating specific energy distribution in complex radiation fields.

PubMed

Sato, Tatsuhiko; Watanabe, Ritsuko; Niita, Koji

2006-01-01

Estimation of the specific energy distribution in a human body exposed to complex radiation fields is of great importance in the planning of long-term space missions and heavy ion cancer therapies. With the aim of developing a tool for this estimation, the specific energy distributions in liquid water around the tracks of several HZE particles with energies up to 100 GeV n(-1) were calculated by performing track structure simulation with the Monte Carlo technique. In the simulation, the targets were assumed to be spherical sites with diameters from 1 nm to 1 microm. An analytical function to reproduce the simulation results was developed in order to predict the distributions of all kinds of heavy ions over a wide energy range. The incorporation of this function into the Particle and Heavy Ion Transport code System (PHITS) enables us to calculate the specific energy distributions in complex radiation fields in a short computational time.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farhi, David; Feige, Ilya; Freytsis, Marat

Some of the most arduous and error-prone aspects of precision resummed calculations are related to the partonic hard process, having nothing to do with the resummation. In particular, interfacing to parton-distribution functions, combining various channels, and performing the phase space integration can be limiting factors in completing calculations. Conveniently, however, most of these tasks are already automated in many Monte Carlo programs, such as MadGraph [1], Alpgen [2] or Sherpa [3]. In this paper, we show how such programs can be used to produce distributions of partonic kinematics with associated color structures representing the hard factor in a resummed distribution.more » These distributions can then be used to weight convolutions of jet, soft and beam functions producing a complete resummed calculation. In fact, only around 1000 unweighted events are necessary to produce precise distributions. A number of examples and checks are provided, including e +e – two- and four-jet event shapes, n-jettiness and jet-mass related observables at hadron colliders at next-to-leading-log (NLL) matched to leading order (LO). Furthermore, the attached code can be used to modify MadGraph to export the relevant LO hard functions and color structures for arbitrary processes.« less

Calculating Formulae of Proportion Factor and Mean Neutron Exposure in the Exponential Expression of Neutron Exposure Distribution

NASA Astrophysics Data System (ADS)

Feng-Hua, Zhang; Gui-De, Zhou; Kun, Ma; Wen-Juan, Ma; Wen-Yuan, Cui; Bo, Zhang

2016-07-01

Previous studies have shown that, for the three main stages of the development and evolution of asymptotic giant branch (AGB) star s-process models, the neutron exposure distribution (DNE) in the nucleosynthesis region can always be considered as an exponential function, i.e., ρAGB(τ) = C/τ0 exp(-τ/τ0) in an effective range of the neutron exposure values. However, the specific expressions of the proportion factor C and the mean neutron exposure τ0 in the exponential distribution function for different models are not completely determined in the related literature. Through dissecting the basic method to obtain the exponential DNE, and systematically analyzing the solution procedures of neutron exposure distribution functions in different stellar models, the general formulae, as well as their auxiliary equations, for calculating C and τ0 are derived. Given the discrete neutron exposure distribution Pk, the relationships of C and τ0 with the model parameters can be determined. The result of this study has effectively solved the problem to analytically calculate the DNE in the current low-mass AGB star s-process nucleosynthesis model of 13C-pocket radiative burning.

Rocket measurement of auroral partial parallel distribution functions

NASA Astrophysics Data System (ADS)

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.

Local structural behavior of PbZr0.5Ti0.5O3 during electric field application via in situ pair distribution function study

NASA Astrophysics Data System (ADS)

Zhao, Changhao; Hou, Dong; Chung, Ching-Chang; Yu, Yingying; Liu, Wenfeng; Li, Shengtao; Jones, Jacob L.

2017-11-01

The local structural behavior of PbZr0.5Ti0.5O3 (PZT 50/50) ceramics during application of an electric field was investigated using pair distribution function (PDF) analysis. In situ synchrotron total scattering was conducted, and the PDFs were calculated from the Fourier transform of the total scattering data. The PDF refinement of the zero-field data suggests a local-structure model with [001] Ti-displacement and negligible Zr-displacement. The directional PDFs at different field amplitudes indicate the bond-length distribution of the nearest Pb-B (B = Zr/Ti) pair changes significantly with the field. The radial distribution functions (RDFs) of a model for polarization rotation were calculated. The calculated and the experimental RDFs are consistent. This result suggests the changes in Pb-B bond-length distribution could be dominantly caused by polarization rotation. Peak fitting of the experimental RDFs was also conducted. The peak position trends with increasing field are mostly in agreement with the calculation result of the polarization rotation model. The area ratio of the peaks in the experimental RDFs also changed with field amplitude, indicating that Zr atoms have a detectable displacement driven by the electric field. Our study provides an experimental observation of the behaviors of PZT 50/50 under field at a local scale which supports the polarization rotation mechanism.

Effects of the gap slope on the distribution of removal rate in Belt-MRF.

PubMed

Wang, Dekang; Hu, Haixiang; Li, Longxiang; Bai, Yang; Luo, Xiao; Xue, Donglin; Zhang, Xuejun

2017-10-30

Belt magnetorheological finishing (Belt-MRF) is a promising tool for large-optics processing. However, before using a spot, its shape should be designed and controlled by the polishing gap. Previous research revealed a remarkably nonlinear relationship between the removal function and normal pressure distribution. The pressure is nonlinearly related to the gap geometry, precluding prediction of the removal function given the polishing gap. Here, we used the concepts of gap slope and virtual ribbon to develop a model of removal profiles in Belt-MRF. Between the belt and the workpiece in the main polishing area, a gap which changes linearly along the flow direction was created using a flat-bottom magnet box. The pressure distribution and removal function were calculated. Simulations were consistent with experiments. Different removal functions, consistent with theoretical calculations, were obtained by adjusting the gap slope. This approach allows to predict removal functions in Belt-MRF.

Efficient calculation of the energy of a molecule in an arbitrary electric field

NASA Astrophysics Data System (ADS)

Pulay, Peter; Janowski, Tomasz

In thermodynamic (e.g., Monte Carlo) simulations with electronic embedding, the energy of the active site or solute must be calculated for millions of configurations of the environment (solvent or protein matrix) to obtain reliable statistics. This precludes the use of accurate but expensive ab initio and density functional techniques. Except for the immediate neighbors, the effect of the environment is electrostatic. We show that the energy of a molecule in the irregular field of the environment can be determined very efficiently by expanding the electric potential in known functions, and precalculating the first and second order response of the molecule to the components of the potential. These generalized multipole moments and polarizabilities allow the calculation of the energy of the system without further ab initio calculations. Several expansion functions were explored: polynomials, distributed inverse powers, and sine functions. The latter provide the numerically most stable fit but require new types of integrals. Distributed inverse powers can be simulated using dummy atoms, and energies calculated this way provide a very good approximation to the actual energies in the field of the environment.

Momentum distributions for H 2 ( e , e ' p )

DOE PAGES

Ford, William P.; Jeschonnek, Sabine; Van Orden, J. W.

2014-12-29

[Background] A primary goal of deuteron electrodisintegration is the possibility of extracting the deuteron momentum distribution. This extraction is inherently fraught with difficulty, as the momentum distribution is not an observable and the extraction relies on theoretical models dependent on other models as input. [Purpose] We present a new method for extracting the momentum distribution which takes into account a wide variety of model inputs thus providing a theoretical uncertainty due to the various model constituents. [Method] The calculations presented here are using a Bethe-Salpeter like formalism with a wide variety of bound state wave functions, form factors, and finalmore » state interactions. We present a method to extract the momentum distributions from experimental cross sections, which takes into account the theoretical uncertainty from the various model constituents entering the calculation. [Results] In order to test the extraction pseudo-data was generated, and the extracted "experimental'' distribution, which has theoretical uncertainty from the various model inputs, was compared with the theoretical distribution used to generate the pseudo-data. [Conclusions] In the examples we compared the original distribution was typically within the error band of the extracted distribution. The input wave functions do contain some outliers which are discussed in the text, but at least this process can provide an upper bound on the deuteron momentum distribution. Due to the reliance on the theoretical calculation to obtain this quantity any extraction method should account for the theoretical error inherent in these calculations due to model inputs.« less

Representation of the Geosynchronous Plasma Environment in Spacecraft Charging Calculations

NASA Technical Reports Server (NTRS)

Davis, V. A.; Mandell, M. J.; Thomsen, M. F.

2006-01-01

Historically, our ability to predict and postdict spacecraft surface charging has been limited by the characterization of the plasma environment. One difficulty lies in the common practice of fitting the plasma data to a Maxwellian or Double Maxwellian distribution function, which may not represent the data well for charging purposes. We use electron and ion flux spectra measured by the Los Alamos National Laboratory (LANL) Magnetospheric Plasma Analyzer (MPA) to examine how the use of different spectral representations of the charged particle environment in computations of spacecraft potentials during magnetospheric substorms affects the accuracy of the results. We calculate the spacecraft potential using both the measured fluxes and several different fits to these fluxes. These measured fluxes have been corrected for the difference between the measured and calculated potential. The potential computed using the measured fluxes and the best available material properties of graphite carbon, with a secondary electron escape fraction of 81%, is within a factor of three of the measured potential for 87% of the data. Potentials calculated using a Kappa function fit to the incident electron flux distribution function and a Maxwellian function fit to the incident ion flux distribution function agree with measured potentials nearly as well as do potentials calculated using the measured fluxes. Alternative spectral representations gave less accurate estimates of potential. The use of all the components of the net flux, along with spacecraft specific average material properties, gives a better estimate of the spacecraft potential than the high energy flux alone.

Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture--a molecular dynamics and ONIOM investigation.

PubMed

Balamurugan, Kanagasabai; Baskar, Prathab; Kumar, Ravva Mahesh; Das, Sumitesh; Subramanian, Venkatesan

2014-11-28

The present work utilizes classical molecular dynamics simulations to investigate the covalent functionalization of carbon nanotubes (CNTs) and their interaction with ethylene glycol (EG) and water molecules. The MD simulation reveals the dispersion of functionalized carbon nanotubes and the prevention of aggregation in aqueous medium. Further, residue-wise radial distribution function (RRDF) and atomic radial distribution function (ARDF) calculations illustrate the extent of interaction of -OH and -COOH functionalized CNTs with water molecules and the non-functionalized CNT surface with EG. As the presence of the number of functionalized nanotubes increases, enhancement in the propensity for the interaction with water molecules can be observed. However, the same trend decreases for the interaction of EG molecules. In addition, the ONIOM (M06-2X/6-31+G**:AM1) calculations have also been carried out on model systems to quantitatively determine the interaction energy (IE). It is found from these calculations that the relative enhancement in the interaction of water molecules with functionalized CNTs is highly favorable when compared to the interaction of EG.

Study of dust particle charging in weakly ionized inert gases taking into account the nonlocality of the electron energy distribution function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippov, A. V., E-mail: fav@triniti.ru; Dyatko, N. A.; Kostenko, A. S.

2014-11-15

The charging of dust particles in weakly ionized inert gases at atmospheric pressure has been investigated. The conditions under which the gas is ionized by an external source, a beam of fast electrons, are considered. The electron energy distribution function in argon, krypton, and xenon has been calculated for three rates of gas ionization by fast electrons: 10{sup 13}, 10{sup 14}, and 10{sup 15} cm{sup −1}. A model of dust particle charging with allowance for the nonlocal formation of the electron energy distribution function in the region of strong plasma quasi-neutrality violation around the dust particle is described. The nonlocalitymore » is taken into account in an approximation where the distribution function is a function of only the total electron energy. Comparative calculations of the dust particle charge with and without allowance for the nonlocality of the electron energy distribution function have been performed. Allowance for the nonlocality is shown to lead to a noticeable increase in the dust particle charge due to the influence of the group of hot electrons from the tail of the distribution function. It has been established that the screening constant virtually coincides with the smallest screening constant determined according to the asymptotic theory of screening with the electron transport and recombination coefficients in an unperturbed plasma.« less

Extended bidirectional reflectance distribution function for polarized light scattering from subsurface defects under a smooth surface.

PubMed

Shen, Jian; Deng, Degang; Kong, Weijin; Liu, Shijie; Shen, Zicai; Wei, Chaoyang; He, Hongbo; Shao, Jianda; Fan, Zhengxiu

2006-11-01

By introducing the scattering probability of a subsurface defect (SSD) and statistical distribution functions of SSD radius, refractive index, and position, we derive an extended bidirectional reflectance distribution function (BRDF) from the Jones scattering matrix. This function is applicable to the calculation for comparison with measurement of polarized light-scattering resulting from a SSD. A numerical calculation of the extended BRDF for the case of p-polarized incident light was performed by means of the Monte Carlo method. Our numerical results indicate that the extended BRDF strongly depends on the light incidence angle, the light scattering angle, and the out-of-plane azimuth angle. We observe a 180 degrees symmetry with respect to the azimuth angle. We further investigate the influence of the SSD density, the substrate refractive index, and the statistical distributions of the SSD radius and refractive index on the extended BRDF. For transparent substrates, we also find the dependence of the extended BRDF on the SSD positions.

A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

PubMed

Hirano, Toshiyuki; Sato, Fumitoshi

2014-07-28

We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

NASA Astrophysics Data System (ADS)

Pedersen, Andreas; Pizzagalli, Laurent; Jónsson, Hannes

2017-06-01

Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%-2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.

Local structure analysis on (La,Ba)(Ga,Mg)O3-δ by the pair distribution function method using a neutron source and density functional theory calculations

NASA Astrophysics Data System (ADS)

Kitamura, Naoto; Vogel, Sven C.; Idemoto, Yasushi

2013-06-01

In this work, we focused on La0.95Ba0.05Ga0.8Mg0.2O3-δ with the perovskite structure, and investigated the local structure around the oxygen vacancy by pair distribution function (PDF) method and density functional theory (DFT) calculation. By comparing the G(r) simulated based on the DFT calculation and the experimentally-observed G(r), it was suggested that the oxygen vacancy was trapped by Ba2+ at the La3+ site at least at room temperature. Such a defect association may be one of the reasons why the La0.95Ba0.05Ga0.8Mg0.2O3-δ showed lower oxide-ion conductivity than (La,Sr)(Ga,Mg)O3-δ which was widely-used as an electrolyte of the solid oxide fuel cell.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Purwaningsih, Anik

Dosimetric data for a brachytherapy source should be known before it used for clinical treatment. Iridium-192 source type H01 was manufactured by PRR-BATAN aimed to brachytherapy is not yet known its dosimetric data. Radial dose function and anisotropic dose distribution are some primary keys in brachytherapy source. Dose distribution for Iridium-192 source type H01 was obtained from the dose calculation formalism recommended in the AAPM TG-43U1 report using MCNPX 2.6.0 Monte Carlo simulation code. To know the effect of cavity on Iridium-192 type H01 caused by manufacturing process, also calculated on Iridium-192 type H01 if without cavity. The result ofmore » calculation of radial dose function and anisotropic dose distribution for Iridium-192 source type H01 were compared with another model of Iridium-192 source.« less

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

Multistep Lattice-Voxel method utilizing lattice function for Monte-Carlo treatment planning with pixel based voxel model.

PubMed

Kumada, H; Saito, K; Nakamura, T; Sakae, T; Sakurai, H; Matsumura, A; Ono, K

2011-12-01

Treatment planning for boron neutron capture therapy generally utilizes Monte-Carlo methods for calculation of the dose distribution. The new treatment planning system JCDS-FX employs the multi-purpose Monte-Carlo code PHITS to calculate the dose distribution. JCDS-FX allows to build a precise voxel model consisting of pixel based voxel cells in the scale of 0.4×0.4×2.0 mm(3) voxel in order to perform high-accuracy dose estimation, e.g. for the purpose of calculating the dose distribution in a human body. However, the miniaturization of the voxel size increases calculation time considerably. The aim of this study is to investigate sophisticated modeling methods which can perform Monte-Carlo calculations for human geometry efficiently. Thus, we devised a new voxel modeling method "Multistep Lattice-Voxel method," which can configure a voxel model that combines different voxel sizes by utilizing the lattice function over and over. To verify the performance of the calculation with the modeling method, several calculations for human geometry were carried out. The results demonstrated that the Multistep Lattice-Voxel method enabled the precise voxel model to reduce calculation time substantially while keeping the high-accuracy of dose estimation. Copyright © 2011 Elsevier Ltd. All rights reserved.

Final state interactions and inclusive nuclear collisions

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Dubey, Rajendra R.

1993-01-01

A scattering formalism is developed in a multiple scattering model to describe inclusive momentum distributions for high-energy projectiles. The effects of final state interactions on response functions and momentum distributions are investigated. Calculations for high-energy protons that include shell model response functions are compared with experiments.

Inner Magnetospheric Superthermal Electron Transport: Photoelectron and Plasma Sheet Electron Sources

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Liemohn, M. W.; Kozyra, J. U.; Moore, T. E.

1998-01-01

Two time-dependent kinetic models of superthermal electron transport are combined to conduct global calculations of the nonthermal electron distribution function throughout the inner magnetosphere. It is shown that the energy range of validity for this combined model extends down to the superthermal-thermal intersection at a few eV, allowing for the calculation of the en- tire distribution function and thus an accurate heating rate to the thermal plasma. Because of the linearity of the formulas, the source terms are separated to calculate the distributions from the various populations, namely photoelectrons (PEs) and plasma sheet electrons (PSEs). These distributions are discussed in detail, examining the processes responsible for their formation in the various regions of the inner magnetosphere. It is shown that convection, corotation, and Coulomb collisions are the dominant processes in the formation of the PE distribution function and that PSEs are dominated by the interplay between the drift terms. Of note is that the PEs propagate around the nightside in a narrow channel at the edge of the plasmasphere as Coulomb collisions reduce the fluxes inside of this and convection compresses the flux tubes inward. These distributions are then recombined to show the development of the total superthermal electron distribution function in the inner magnetosphere and their influence on the thermal plasma. PEs usually dominate the dayside heating, with integral energy fluxes to the ionosphere reaching 10(exp 10) eV/sq cm/s in the plasmasphere, while heating from the PSEs typically does not exceed 10(exp 8) eV/sq cm/s. On the nightside, the inner plasmasphere is usually unheated by superthermal electrons. A feature of these combined spectra is that the distribution often has upward slopes with energy, particularly at the crossover from PE to PSE dominance, indicating that instabilities are possible.

Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide

NASA Astrophysics Data System (ADS)

Benzon, K. B.; Sheena, Mary Y.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Pradhan, Kiran; Nanda, Ashis Kumar; Van Alsenoy, C.

2017-02-01

In this work we have investigated in details the spectroscopic and reactive properties of newly synthesized imidazole derivative, namely the 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide (HHPDI). FT-IR and NMR spectra were measured and compared with theoretically obtained data provided by calculations of potential energy distribution and chemical shifts, respectively. Insight into the global reactivity properties has been obtained by analysis of frontier molecular orbitals, while local reactivity properties have been investigated by analysis of charge distribution, ionization energies and Fukui functions. NBO analysis was also employed to understand the stability of molecule, while hyperpolarizability has been calculated in order to assess the nonlinear optical properties of title molecule. Sensitivity towards autoxidation and hydrolysis mechanisms has been investigated by calculations of bond dissociation energies and radial distribution functions, respectively. Molecular docking study was also performed, in order to determine the pharmaceutical potential of the investigated molecule.

Determination of Anisotropic Ion Velocity Distribution Function in Intrinsic Gas Plasma. Theory.

NASA Astrophysics Data System (ADS)

Mustafaev, A.; Grabovskiy, A.; Murillo, O.; Soukhomlinov, V.

2018-02-01

The first seven coefficients of the expansion of the energy and angular distribution functions in Legendre polynomials for Hg+ ions in Hg vapor plasma with the parameter E/P ≈ 400 V/(cm Torr) are measured for the first time using a planar one-sided probe. The analytic solution to the Boltzmann kinetic equation for ions in the plasma of their parent gas is obtained in the conditions when the resonant charge exchange is the predominant process, and ions acquire on their mean free path a velocity much higher than the characteristic velocity of thermal motion of atoms. The presence of an ambipolar field of an arbitrary strength is taken into account. It is shown that the ion velocity distribution function is determined by two parameters and differs substantially from the Maxwellian distribution. Comparison of the results of calculation of the drift velocity of He+ ions in He, Ar+ in Ar, and Hg+ in Hg with the available experimental data shows their conformity. The results of the calculation of the ion distribution function correctly describe the experimental data obtained from its measurement. Analysis of the result shows that in spite of the presence of the strong field, the ion velocity distribution functions are isotropic for ion velocities lower than the average thermal velocity of atoms. With increasing ion velocity, the distribution becomes more and more extended in the direction of the electric field.

Calculating p-values and their significances with the Energy Test for large datasets

NASA Astrophysics Data System (ADS)

Barter, W.; Burr, C.; Parkes, C.

2018-04-01

The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.

Algorithms and physical parameters involved in the calculation of model stellar atmospheres

NASA Astrophysics Data System (ADS)

Merlo, D. C.

This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.

Power and Sample Size Calculations for Logistic Regression Tests for Differential Item Functioning

ERIC Educational Resources Information Center

Li, Zhushan

2014-01-01

Logistic regression is a popular method for detecting uniform and nonuniform differential item functioning (DIF) effects. Theoretical formulas for the power and sample size calculations are derived for likelihood ratio tests and Wald tests based on the asymptotic distribution of the maximum likelihood estimators for the logistic regression model.…

Calculations of heavy ion charge state distributions for nonequilibrium conditions

NASA Technical Reports Server (NTRS)

Luhn, A.; Hovestadt, D.

1985-01-01

Numerical calculations of the charge state distributions of test ions in a hot plasma under nonequilibrium conditions are presented. The mean ionic charges of heavy ions for finite residence times in an instantaneously heated plasma and for a non-Maxwellian electron distribution function are derived. The results are compared with measurements of the charge states of solar energetic particles, and it is found that neither of the two simple cases considered can explain the observations.

Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids.

PubMed

Thummuru, Dhileep Nagi Reddy; Mallik, Bhabani S

2017-10-26

We performed classical molecular dynamics simulations to investigate the structure and dynamics of protic ionic liquids, 2-hydroxy ethylammonium acetate, ethylammonium hydroxyacetate, and 2-hydroxyethylammonium hydroxyacetate at ambient conditions. Structural properties such as density, radial distribution functions, spatial distribution functions, and structure factors have been calculated. Dynamic properties such as mean square displacements, as well as residence and hydrogen bond dynamics have also been calculated. Hydrogen bond lifetimes and residence times change with the addition of hydroxyl groups. We observe that when a hydroxyl group is present on the cation, dynamics become very slow and it forms a strong hydrogen bond with carboxylate oxygen atoms of the anion. The hydroxyl functionalized ILs show more dynamic diversity than structurally similar ILs.

Shock-drift particle acceleration in superluminal shocks - A model for hot spots in extragalactic radio sources

NASA Technical Reports Server (NTRS)

Begelman, Mitchell C.; Kirk, John G.

1990-01-01

Shock-drift acceleration at relativistic shock fronts is investigated using a fully relativistic treatment of both the microphysics of the shock-drift acceleration and the macrophysics of the shock front. By explicitly tracing particle trajectories across shocks, it is shown how the adiabatic invariance of a particle's magnetic moment breaks down as the upstream shock speed becomes relativistic, and is recovered at subrelativistic velocities. These calculations enable the mean increase in energy of a particle which encounters the shock with a given pitch angle to be calculated. The results are used to construct the downstream electron distribution function in terms of the incident distribution function and the bulk properties of the shock. The synchrotron emissivity of the transmitted distribution is calculated, and it is demonstrated that amplification factors are easily obtained which are more than adequate to explain the observed constrasts in surface brightness between jets and hot spots.

A radiation model for calculating atmospheric corrections to remotely sensed infrared measurements, version 2

NASA Technical Reports Server (NTRS)

Boudreau, R. D.

1973-01-01

A numerical model is developed which calculates the atmospheric corrections to infrared radiometric measurements due to absorption and emission by water vapor, carbon dioxide, and ozone. The corrections due to aerosols are not accounted for. The transmissions functions for water vapor, carbon dioxide, and water are given. The model requires as input the vertical distribution of temperature and water vapor as determined by a standard radiosonde. The vertical distribution of carbon dioxide is assumed to be constant. The vertical distribution of ozone is an average of observed values. The model also requires as input the spectral response function of the radiometer and the nadir angle at which the measurements were made. A listing of the FORTRAN program is given with details for its use and examples of input and output listings. Calculations for four model atmospheres are presented.

Synthetic neutron camera and spectrometer in JET based on AFSI-ASCOT simulations

NASA Astrophysics Data System (ADS)

Sirén, P.; Varje, J.; Weisen, H.; Koskela, T.; contributors, JET

2017-09-01

The ASCOT Fusion Source Integrator (AFSI) has been used to calculate neutron production rates and spectra corresponding to the JET 19-channel neutron camera (KN3) and the time-of-flight spectrometer (TOFOR) as ideal diagnostics, without detector-related effects. AFSI calculates fusion product distributions in 4D, based on Monte Carlo integration from arbitrary reactant distribution functions. The distribution functions were calculated by the ASCOT Monte Carlo particle orbit following code for thermal, NBI and ICRH particle reactions. Fusion cross-sections were defined based on the Bosch-Hale model and both DD and DT reactions have been included. Neutrons generated by AFSI-ASCOT simulations have already been applied as a neutron source of the Serpent neutron transport code in ITER studies. Additionally, AFSI has been selected to be a main tool as the fusion product generator in the complete analysis calculation chain: ASCOT - AFSI - SERPENT (neutron and gamma transport Monte Carlo code) - APROS (system and power plant modelling code), which encompasses the plasma as an energy source, heat deposition in plant structures as well as cooling and balance-of-plant in DEMO applications and other reactor relevant analyses. This conference paper presents the first results and validation of the AFSI DD fusion model for different auxiliary heating scenarios (NBI, ICRH) with very different fast particle distribution functions. Both calculated quantities (production rates and spectra) have been compared with experimental data from KN3 and synthetic spectrometer data from ControlRoom code. No unexplained differences have been observed. In future work, AFSI will be extended for synthetic gamma diagnostics and additionally, AFSI will be used as part of the neutron transport calculation chain to model real diagnostics instead of ideal synthetic diagnostics for quantitative benchmarking.

The Cost of Distribution System Upgrades to Accommodate Increasing Penetrations of Distributed Photovoltaic Systems on Real Feeders in the United States

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horowitz, Kelsey A; Ding, Fei; Mather, Barry A

The increasing deployment of distributed photovoltaic systems (DPV) can impact operations at the distribution level and the transmission level of the electric grid. It is important to develop and implement forward-looking approaches for calculating distribution upgrade costs that can be used to inform system planning, market and tariff design, cost allocation, and other policymaking as penetration levels of DPV increase. Using a bottom-up approach that involves iterative hosting capacity analysis, this report calculates distribution upgrade costs as a function of DPV penetration on three real feeders - two in California and one in the Northeastern United States.

Protic ammonium carboxylate ionic liquids: insight into structure, dynamics and thermophysical properties by alkyl group functionalization.

PubMed

Reddy, Th Dhileep N; Mallik, Bhabani S

2017-04-19

This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations. The structural features of these ILs were characterised by calculating the site-site radial distribution functions, g(r), spatial distribution functions and structure factors. The structural properties demonstrate that ILs show greater interaction between cations and anions when alkyl chain length increases on the cation or anion. In all ILs, spatial distribution functions show that the anion is close to the acidic hydrogen atoms of the ammonium cation. We determined the role of alkyl group functionalization of the charged entities, cations and anions, in the dynamical behavior and the transport coefficients of this family of ionic liquids. The dynamics of ILs are described by studying the mean square displacement (MSD) of the centres of mass of the ions, diffusion coefficients, ionic conductivities and hydrogen bonds as well as residence dynamics. The diffusion coefficients and ionic conductivity decrease with an increase in the size of the cation or anion. The effect of alkyl chain length on ionic conductivity calculated in this article is consistent with the findings of other experimental studies. Hydrogen bond lifetimes and residence times along with structure factors were also calculated, and are related to alkyl chain length.

Vacuum quantum stress tensor fluctuations: A diagonalization approach

NASA Astrophysics Data System (ADS)

Schiappacasse, Enrico D.; Fewster, Christopher J.; Ford, L. H.

2018-01-01

Large vacuum fluctuations of a quantum stress tensor can be described by the asymptotic behavior of its probability distribution. Here we focus on stress tensor operators which have been averaged with a sampling function in time. The Minkowski vacuum state is not an eigenstate of the time-averaged operator, but can be expanded in terms of its eigenstates. We calculate the probability distribution and the cumulative probability distribution for obtaining a given value in a measurement of the time-averaged operator taken in the vacuum state. In these calculations, we study a specific operator that contributes to the stress-energy tensor of a massless scalar field in Minkowski spacetime, namely, the normal ordered square of the time derivative of the field. We analyze the rate of decrease of the tail of the probability distribution for different temporal sampling functions, such as compactly supported functions and the Lorentzian function. We find that the tails decrease relatively slowly, as exponentials of fractional powers, in agreement with previous work using the moments of the distribution. Our results lend additional support to the conclusion that large vacuum stress tensor fluctuations are more probable than large thermal fluctuations, and may have observable effects.

Sivers asymmetries for inclusive pion and kaon production in deep-inelastic scattering

NASA Astrophysics Data System (ADS)

Ellis, John; Hwang, Dae Sung; Kotzinian, Aram

2009-10-01

We calculate the Sivers distribution functions induced by the final-state interaction due to one-gluon exchange in diquark models of a nucleon structure, treating the cases of scalar and axial-vector diquarks with both dipole and Gaussian form factors. We use these distribution functions to calculate the Sivers single-spin asymmetries for inclusive pion and kaon production in deep-inelastic scattering. We compare our calculations with the results of HERMES and COMPASS, finding good agreement for π+ production at HERMES, and qualitative agreement for π0 and K+ production. Our predictions for pion and kaon production at COMPASS could be probed with increased statistics. The successful comparison of our calculations with the HERMES data constitutes prima facie evidence that the quarks in the nucleon have some orbital angular momentum in the infinite-momentum frame.

A new family of distribution functions for spherical galaxies

NASA Astrophysics Data System (ADS)

Gerhard, Ortwin E.

1991-06-01

The present study describes a new family of anisotropic distribution functions for stellar systems designed to keep control of the orbit distribution at fixed energy. These are quasi-separable functions of energy and angular momentum, and they are specified in terms of a circularity function h(x) which fixes the distribution of orbits on the potential's energy surfaces outside some anisotropy radius. Detailed results are presented for a particular set of radially anisotropic circularity functions h-alpha(x). In the scale-free logarithmic potential, exact analytic solutions are shown to exist for all scale-free circularity functions. Intrinsic and projected velocity dispersions are calculated and the expected properties are presented in extensive tables and graphs. Several applications of the quasi-separable distribution functions are discussed. They include the effects of anisotropy or a dark halo on line-broadening functions, the radial orbit instability in anisotropic spherical systems, and violent relaxation in spherical collapse.

Power loss of a single electron charge distribution confined in a quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mehramiz, A.; Department of Physics, Faculty of Science, I. K. Int'l University, Qazvin 34149-16818; Mahmoodi, J.

2011-05-15

The dielectric tensor for a quantum plasma is derived by using a linearized quantum hydrodynamic theory. The wave functions for a nanostructure bound system have been investigated. Finally, the power loss for an oscillating charge distribution of a mixed state will be calculated, using the dielectric function formalism.

Electron distribution functions in electric field environments

NASA Technical Reports Server (NTRS)

Rudolph, Terence H.

1991-01-01

The amount of current carried by an electric discharge in its early stages of growth is strongly dependent on its geometrical shape. Discharges with a large number of branches, each funnelling current to a common stem, tend to carry more current than those with fewer branches. The fractal character of typical discharges was simulated using stochastic models based on solutions of the Laplace equation. Extension of these models requires the use of electron distribution functions to describe the behavior of electrons in the undisturbed medium ahead of the discharge. These electrons, interacting with the electric field, determine the propagation of branches in the discharge and the way in which further branching occurs. The first phase in the extension of the referenced models , the calculation of simple electron distribution functions in an air/electric field medium, is discussed. Two techniques are investigated: (1) the solution of the Boltzmann equation in homogeneous, steady state environments, and (2) the use of Monte Carlo simulations. Distribution functions calculated from both techniques are illustrated. Advantages and disadvantages of each technique are discussed.

DATMAN: A reliability data analysis program using Bayesian updating

DOE Office of Scientific and Technical Information (OSTI.GOV)

Becker, M.; Feltus, M.A.

1996-12-31

Preventive maintenance (PM) techniques focus on the prevention of failures, in particular, system components that are important to plant functions. Reliability-centered maintenance (RCM) improves on the PM techniques by introducing a set of guidelines by which to evaluate the system functions. It also minimizes intrusive maintenance, labor, and equipment downtime without sacrificing system performance when its function is essential for plant safety. Both the PM and RCM approaches require that system reliability data be updated as more component failures and operation time are acquired. Systems reliability and the likelihood of component failures can be calculated by Bayesian statistical methods, whichmore » can update these data. The DATMAN computer code has been developed at Penn State to simplify the Bayesian analysis by performing tedious calculations needed for RCM reliability analysis. DATMAN reads data for updating, fits a distribution that best fits the data, and calculates component reliability. DATMAN provides a user-friendly interface menu that allows the user to choose from several common prior and posterior distributions, insert new failure data, and visually select the distribution that matches the data most accurately.« less

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

Computer routines for probability distributions, random numbers, and related functions

USGS Publications Warehouse

Kirby, W.

1983-01-01

Use of previously coded and tested subroutines simplifies and speeds up program development and testing. This report presents routines that can be used to calculate various probability distributions and other functions of importance in statistical hydrology. The routines are designed as general-purpose Fortran subroutines and functions to be called from user-written main progress. The probability distributions provided include the beta, chi-square, gamma, Gaussian (normal), Pearson Type III (tables and approximation), and Weibull. Also provided are the distributions of the Grubbs-Beck outlier test, Kolmogorov 's and Smirnov 's D, Student 's t, noncentral t (approximate), and Snedecor F. Other mathematical functions include the Bessel function, I sub o, gamma and log-gamma functions, error functions, and exponential integral. Auxiliary services include sorting and printer-plotting. Random number generators for uniform and normal numbers are provided and may be used with some of the above routines to generate numbers from other distributions. (USGS)

Computer routines for probability distributions, random numbers, and related functions

USGS Publications Warehouse

Kirby, W.H.

1980-01-01

Use of previously codes and tested subroutines simplifies and speeds up program development and testing. This report presents routines that can be used to calculate various probability distributions and other functions of importance in statistical hydrology. The routines are designed as general-purpose Fortran subroutines and functions to be called from user-written main programs. The probability distributions provided include the beta, chisquare, gamma, Gaussian (normal), Pearson Type III (tables and approximation), and Weibull. Also provided are the distributions of the Grubbs-Beck outlier test, Kolmogorov 's and Smirnov 's D, Student 's t, noncentral t (approximate), and Snedecor F tests. Other mathematical functions include the Bessel function I (subzero), gamma and log-gamma functions, error functions and exponential integral. Auxiliary services include sorting and printer plotting. Random number generators for uniform and normal numbers are provided and may be used with some of the above routines to generate numbers from other distributions. (USGS)

Correlation functions in first-order phase transitions

NASA Astrophysics Data System (ADS)

Garrido, V.; Crespo, D.

1997-09-01

Most of the physical properties of systems underlying first-order phase transitions can be obtained from the spatial correlation functions. In this paper, we obtain expressions that allow us to calculate all the correlation functions from the droplet size distribution. Nucleation and growth kinetics is considered, and exact solutions are obtained for the case of isotropic growth by using self-similarity properties. The calculation is performed by using the particle size distribution obtained by a recently developed model (populational Kolmogorov-Johnson-Mehl-Avrami model). Since this model is less restrictive than that used in previously existing theories, the result is that the correlation functions can be obtained for any dependence of the kinetic parameters. The validity of the method is tested by comparison with the exact correlation functions, which had been obtained in the available cases by the time-cone method. Finally, the correlation functions corresponding to the microstructure developed in partitioning transformations are obtained.

Role of Molecular Structure on X-ray Diffraction in Thermotropic Uniaxial and Biaxial Nematic Liquid Crystal Phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acharya, Bharat R.; Kang, Shin-Woong; Prasad, Veena

2009-08-27

X-ray diffraction is one of the most definitive methods to determine the structure of condensed matter phases, and it has been applied to unequivocally infer the structures of conventional calamitic and lyotropic liquid crystals. With the advent of bent-core and tetrapodic mesogens and the discovery of the biaxial nematic phase in them, the experimental results require more careful interpretation and analysis. Here, we present ab-initio calculations of X-ray diffraction patterns in the isotropic, uniaxial nematic, and biaxial nematic phases of bent-core mesogens. A simple Meier-Saupe-like molecular distribution function is employed to describe both aligned and unaligned mesophases. The distribution functionmore » is decomposed into two, polar and azimuthal, distribution functions to calculate the effect of the evolution of uniaxial and biaxial nematic orientational order. The calculations provide satisfactory semiquantitative interpretations of experimental results. The calculations presented here should provide a pathway to more refined and quantitative analysis of X-ray diffraction data from the biaxial nematic phase.« less

Role of Molecular Structure on X-ray Diffraction in Uniaxial and Biaxial Phases of Thermotropic Liquid Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acharya, Bharat R.; Kang, Shin-Woong; Prasad, Veena

2009-04-29

X-ray diffraction is one of the most definitive methods to determine the structure of condensed matter phases, and it has been applied to unequivocally infer the structures of conventional calamitic and lyotropic liquid crystals. With the advent of bent-core and tetrapodic mesogens and the discovery of the biaxial nematic phase in them, the experimental results require more careful interpretation and analysis. Here, we present ab-initio calculations of X-ray diffraction patterns in the isotropic, uniaxial nematic, and biaxial nematic phases of bent-core mesogens. A simple Meier-Saupe-like molecular distribution function is employed to describe both aligned and unaligned mesophases. The distribution functionmore » is decomposed into two, polar and azimuthal, distribution functions to calculate the effect of the evolution of uniaxial and biaxial nematic orientational order. The calculations provide satisfactory semiquantitative interpretations of experimental results. The calculations presented here should provide a pathway to more refined and quantitative analysis of X-ray diffraction data from the biaxial nematic phase.« less

Ray tracing the Wigner distribution function for optical simulations

NASA Astrophysics Data System (ADS)

Mout, Marco; Wick, Michael; Bociort, Florian; Petschulat, Joerg; Urbach, Paul

2018-01-01

We study a simulation method that uses the Wigner distribution function to incorporate wave optical effects in an established framework based on geometrical optics, i.e., a ray tracing engine. We use the method to calculate point spread functions and show that it is accurate for paraxial systems but produces unphysical results in the presence of aberrations. The cause of these anomalies is explained using an analytical model.

Equilibration in the time-dependent Hartree-Fock approach probed with the Wigner distribution function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.

2011-09-15

By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral {sup 16}O +{sup 16}O and {sup 96}Zr +{sup 132}Sn collisions. Although we observe strong dissipation in the timemore » evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.« less

Radial dependence of lineal energy distribution of 290-MeV/u carbon and 500-MeV/u iron ion beams using a wall-less tissue-equivalent proportional counter

PubMed Central

Tsuda, Shuichi; Sato, Tatsuhiko; Watanabe, Ritsuko; Takada, Masashi

2015-01-01

Using a wall-less tissue-equivalent proportional counter for a 0.72-μm site in tissue, we measured the radial dependence of the lineal energy distribution, yf(y), of 290-MeV/u carbon ions and 500-MeV/u iron ion beams. The measured yf(y) distributions and the dose-mean of y, y¯D, were compared with calculations performed with the track structure simulation code TRACION and the microdosimetric function of the Particle and Heavy Ion Transport code System (PHITS). The values of the measured y¯D were consistent with calculated results within an error of 2%, but differences in the shape of yf(y) were observed for iron ion irradiation. This result indicates that further improvement of the calculation model for yf(y) distribution in PHITS is needed for the analytical function that describes energy deposition by delta rays, particularly for primary ions having linear energy transfer in excess of a few hundred keV μm−1. PMID:25210053

Determination of Ionospheric Electron Density Profiles from Satellite UV (Ultraviolet) Emission Measurements, Fiscal Year 1984.

DTIC Science & Technology

1985-04-26

distribution function. It is from the calculated distribution function that the photoelectron flux can be derived. The VUV daytime emissions that we are...OECLASSIPICATIONUOOWNdGRADING SCHEDULE Apoe o ulcrlae N/A distribution unlimited .PE RPORMING ORGANIZATION REPORT NUMBER41S( 5. MONITORING ORGANIZATION REPORT...EDP for systems users. This report considers the following ionospheric subregions: (a) the daytime mid- latitude ionosphere from, 90 to 1000 km, (b

Sivers asymmetries for inclusive pion and kaon production in deep-inelastic scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ellis, John; Hwang, Dae Sung; Kotzinian, Aram

2009-10-01

We calculate the Sivers distribution functions induced by the final-state interaction due to one-gluon exchange in diquark models of a nucleon structure, treating the cases of scalar and axial-vector diquarks with both dipole and Gaussian form factors. We use these distribution functions to calculate the Sivers single-spin asymmetries for inclusive pion and kaon production in deep-inelastic scattering. We compare our calculations with the results of HERMES and COMPASS, finding good agreement for {pi}{sup +} production at HERMES, and qualitative agreement for {pi}{sup 0} and K{sup +} production. Our predictions for pion and kaon production at COMPASS could be probed withmore » increased statistics. The successful comparison of our calculations with the HERMES data constitutes prima facie evidence that the quarks in the nucleon have some orbital angular momentum in the infinite-momentum frame.« less

Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e, 2e) electron momentum distributions of n-hexane.

PubMed

Morini, F; Knippenberg, S; Deleuze, M S; Hajgató, B

2010-04-01

The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum spectroscopy (EMS). This study is based on calculations of the valence ionization spectra and spherically averaged (e, 2e) electron momentum distributions for each known conformer by means of one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction [ADC(3)] scheme and using Kohn-Sham orbitals derived from DFT calculations employing the Becke 3-parameters Lee-Yang-Parr (B3LYP) functional as approximations to Dyson orbitals. A first thermostatistical analysis of these spectra and momentum distributions employs recent estimations at the W1h level of conformational energy differences, by Gruzman et al. [J. Phys. Chem. A 2009, 113, 11974], and of correspondingly obtained conformer weights using MP2 geometrical, vibrational, and rotational data in thermostatistical calculations of partition functions beyond the level of the rigid rotor-harmonic oscillator approximation. Comparison is made with the results of a focal point analysis of these energy differences using this time B3LYP geometries and the corresponding vibrational and rotational partition functions in the thermostatistical analysis. Large differences are observed between these two thermochemical models, especially because of strong variations in the contributions of hindered rotations to relative entropies. In contrast, the individual ionization spectra or momentum profiles are almost insensitive to the employed geometry. This study confirms the great sensitivity of valence ionization bands and (e, 2e) momentum distributions on the molecular conformation and sheds further light on spectral fingerprints of through-space methylenic hyperconjugation, in both PES and EMS experiments.

Stochastic optimal operation of reservoirs based on copula functions

NASA Astrophysics Data System (ADS)

Lei, Xiao-hui; Tan, Qiao-feng; Wang, Xu; Wang, Hao; Wen, Xin; Wang, Chao; Zhang, Jing-wen

2018-02-01

Stochastic dynamic programming (SDP) has been widely used to derive operating policies for reservoirs considering streamflow uncertainties. In SDP, there is a need to calculate the transition probability matrix more accurately and efficiently in order to improve the economic benefit of reservoir operation. In this study, we proposed a stochastic optimization model for hydropower generation reservoirs, in which 1) the transition probability matrix was calculated based on copula functions; and 2) the value function of the last period was calculated by stepwise iteration. Firstly, the marginal distribution of stochastic inflow in each period was built and the joint distributions of adjacent periods were obtained using the three members of the Archimedean copulas, based on which the conditional probability formula was derived. Then, the value in the last period was calculated by a simple recursive equation with the proposed stepwise iteration method and the value function was fitted with a linear regression model. These improvements were incorporated into the classic SDP and applied to the case study in Ertan reservoir, China. The results show that the transition probability matrix can be more easily and accurately obtained by the proposed copula function based method than conventional methods based on the observed or synthetic streamflow series, and the reservoir operation benefit can also be increased.

Refractive laser beam shaping by means of a functional differential equation based design approach.

PubMed

Duerr, Fabian; Thienpont, Hugo

2014-04-07

Many laser applications require specific irradiance distributions to ensure optimal performance. Geometric optical design methods based on numerical calculation of two plano-aspheric lenses have been thoroughly studied in the past. In this work, we present an alternative new design approach based on functional differential equations that allows direct calculation of the rotational symmetric lens profiles described by two-point Taylor polynomials. The formalism is used to design a Gaussian to flat-top irradiance beam shaping system but also to generate a more complex dark-hollow Gaussian (donut-like) irradiance distribution with zero intensity in the on-axis region. The presented ray tracing results confirm the high accuracy of both calculated solutions and emphasize the potential of this design approach for refractive beam shaping applications.

Distribution functions of air-scattered gamma rays above isotropic plane sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michael, J A; Lamonds, H A

1967-06-01

Using the moments method of Spencer and Fano and a reconstruction technique suggested by Berger, the authors have calculated energy and angular distribution functions for air-scattered gamma rays emitied from infinite-plane isotropic monoenergetic sources as iunctions of source energy, radiation incidence angle at the detector, and detector altitude. Incremental and total buildup factors have been calculated for both number and exposure. The results are presented in tabular form for a detector located at altitudes of 3, 50, 100, 200, 300, 400, 500, and 1000 feet above source planes of 15 discrete energies spanning the range of 0.1 to 3.0 MeV.more » Calculational techniques including results of sensitivity studies are discussed and plots of typical results are presented. (auth)« less

Measuring the Autocorrelation Function of Nanoscale Three-Dimensional Density Distribution in Individual Cells Using Scanning Transmission Electron Microscopy, Atomic Force Microscopy, and a New Deconvolution Algorithm.

PubMed

Li, Yue; Zhang, Di; Capoglu, Ilker; Hujsak, Karl A; Damania, Dhwanil; Cherkezyan, Lusik; Roth, Eric; Bleher, Reiner; Wu, Jinsong S; Subramanian, Hariharan; Dravid, Vinayak P; Backman, Vadim

2017-06-01

Essentially all biological processes are highly dependent on the nanoscale architecture of the cellular components where these processes take place. Statistical measures, such as the autocorrelation function (ACF) of the three-dimensional (3D) mass-density distribution, are widely used to characterize cellular nanostructure. However, conventional methods of reconstruction of the deterministic 3D mass-density distribution, from which these statistical measures can be calculated, have been inadequate for thick biological structures, such as whole cells, due to the conflict between the need for nanoscale resolution and its inverse relationship with thickness after conventional tomographic reconstruction. To tackle the problem, we have developed a robust method to calculate the ACF of the 3D mass-density distribution without tomography. Assuming the biological mass distribution is isotropic, our method allows for accurate statistical characterization of the 3D mass-density distribution by ACF with two data sets: a single projection image by scanning transmission electron microscopy and a thickness map by atomic force microscopy. Here we present validation of the ACF reconstruction algorithm, as well as its application to calculate the statistics of the 3D distribution of mass-density in a region containing the nucleus of an entire mammalian cell. This method may provide important insights into architectural changes that accompany cellular processes.

Measuring the Autocorrelation Function of Nanoscale Three-Dimensional Density Distribution in Individual Cells Using Scanning Transmission Electron Microscopy, Atomic Force Microscopy, and a New Deconvolution Algorithm

PubMed Central

Li, Yue; Zhang, Di; Capoglu, Ilker; Hujsak, Karl A.; Damania, Dhwanil; Cherkezyan, Lusik; Roth, Eric; Bleher, Reiner; Wu, Jinsong S.; Subramanian, Hariharan; Dravid, Vinayak P.; Backman, Vadim

2018-01-01

Essentially all biological processes are highly dependent on the nanoscale architecture of the cellular components where these processes take place. Statistical measures, such as the autocorrelation function (ACF) of the three-dimensional (3D) mass–density distribution, are widely used to characterize cellular nanostructure. However, conventional methods of reconstruction of the deterministic 3D mass–density distribution, from which these statistical measures can be calculated, have been inadequate for thick biological structures, such as whole cells, due to the conflict between the need for nanoscale resolution and its inverse relationship with thickness after conventional tomographic reconstruction. To tackle the problem, we have developed a robust method to calculate the ACF of the 3D mass–density distribution without tomography. Assuming the biological mass distribution is isotropic, our method allows for accurate statistical characterization of the 3D mass–density distribution by ACF with two data sets: a single projection image by scanning transmission electron microscopy and a thickness map by atomic force microscopy. Here we present validation of the ACF reconstruction algorithm, as well as its application to calculate the statistics of the 3D distribution of mass–density in a region containing the nucleus of an entire mammalian cell. This method may provide important insights into architectural changes that accompany cellular processes. PMID:28416035

Wigner distribution function of Hermite-cosine-Gaussian beams through an apertured optical system.

PubMed

Sun, Dong; Zhao, Daomu

2005-08-01

By introducing the hard-aperture function into a finite sum of complex Gaussian functions, the approximate analytical expressions of the Wigner distribution function for Hermite-cosine-Gaussian beams passing through an apertured paraxial ABCD optical system are obtained. The analytical results are compared with the numerically integrated ones, and the absolute errors are also given. It is shown that the analytical results are proper and that the calculation speed for them is much faster than for the numerical results.

A non-stationary cost-benefit based bivariate extreme flood estimation approach

NASA Astrophysics Data System (ADS)

Qi, Wei; Liu, Junguo

2018-02-01

Cost-benefit analysis and flood frequency analysis have been integrated into a comprehensive framework to estimate cost effective design values. However, previous cost-benefit based extreme flood estimation is based on stationary assumptions and analyze dependent flood variables separately. A Non-Stationary Cost-Benefit based bivariate design flood estimation (NSCOBE) approach is developed in this study to investigate influence of non-stationarities in both the dependence of flood variables and the marginal distributions on extreme flood estimation. The dependence is modeled utilizing copula functions. Previous design flood selection criteria are not suitable for NSCOBE since they ignore time changing dependence of flood variables. Therefore, a risk calculation approach is proposed based on non-stationarities in both marginal probability distributions and copula functions. A case study with 54-year observed data is utilized to illustrate the application of NSCOBE. Results show NSCOBE can effectively integrate non-stationarities in both copula functions and marginal distributions into cost-benefit based design flood estimation. It is also found that there is a trade-off between maximum probability of exceedance calculated from copula functions and marginal distributions. This study for the first time provides a new approach towards a better understanding of influence of non-stationarities in both copula functions and marginal distributions on extreme flood estimation, and could be beneficial to cost-benefit based non-stationary bivariate design flood estimation across the world.

Role of the Euclidean signature in lattice calculations of quasidistributions and other nonlocal matrix elements

NASA Astrophysics Data System (ADS)

Briceño, Raúl A.; Hansen, Maxwell T.; Monahan, Christopher J.

2017-07-01

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate that the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Finally we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.

Role of the Euclidean signature in lattice calculations of quasidistributions and other nonlocal matrix elements

DOE PAGES

Briceno, Raul A.; Hansen, Maxwell T.; Monahan, Christopher J.

2017-07-11

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate thatmore » the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Lastly, we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, X. G.; Ning, C. G.; Zhang, S. F.

The measurements of electron density distributions and binding-energy spectrum of the complete valence shell of cyclopentene (C{sub 5}H{sub 8}) using a binary (e,2e) electron momentum spectrometer are reported. The experimental momentum profiles of the valence orbitals are compared with the theoretical distributions calculated using Hartree-Fock and density-functional-theory (DFT) methods with various basis sets. The agreement between theory and experiment for the shape and intensity of the orbital electron momentum distributions is generally good. The DFT calculations employing B3LYP hybrid functional with a saturated and diffuse AUG-CC-PVTZ basis set provide the better descriptions of the experimental data. Some ''turn up'' effectsmore » in the low momentum region of the measured (e,2e) cross section compared with the calculations of 3a{sup ''}, 2a{sup ''}, and 3a{sup '} orbitals could be mainly attributed to distorted-wave effects. The pole strengths of the main ionization peaks from the orbitals in the inner valence are estimated.« less

The Generation, Radiation and Prediction of Supersonic Jet Noise. Volume 1

DTIC Science & Technology

1978-10-01

standard, Gaussian correlation function model can yield a good noise spectrum prediction (at 900), but the corresponding axial source distributions do not...forms for the turbulence cross-correlation function. Good agreement was obtained between measured and calculated far- field noise spectra. However, the...complementary error function profile (3.63) was found to provide a good fit to the axial velocity distribution tor a wide range of Mach numbers in the Initial

Sulfate passivation in the lead-acid system as a capacity limiting process

NASA Astrophysics Data System (ADS)

Kappus, W.; Winsel, A.

1982-10-01

Calculations of the discharge capacity of Pb and PbO 2 electrodes as a function of various parameters are presented. They are based on the solution-precipitation mechanism for the discharge reaction and its formulation by Winsel et al. A logarithmic pore size distribution is used to fit experimental porosigrams of Pb and PbO 2 electrodes. Based on this pore size distribution the capacity is calculated as a function of current, BET surface, and porosity of the PbSO 4 diaphragm. The PbSO 4 supersaturation as the driving force of the diffusive transport is chosen as a free parameter.

Responses of the Jovian Atmosphere to Cometary Particles and Photon Impacts

NASA Technical Reports Server (NTRS)

Dalgarno, A.

1998-01-01

Spectra of soft x-ray and EUV emissions of oxygen ions, precipitating into the Jovian atmosphere, are calculated, taking into account the dynamical character of the energy and charge distributions of the ions as they propagate. Monte-Carlo simulations are performed using experimental and theoretical cross sections of ion collisions with the atmospheric gases. The numbers of x-ray and EUV photons produced per precipitating oxygen ion are calculated as functions of the initial ion energy and charge. The energy and charge distribution functions are used to evaluate the intensities of characteristic x-ray and EUV spectral emission lines of oxygen ions in the Jovian aurora.

Effective emissivities of isothermal blackbody cavities calculated by the Monte Carlo method using the three-component bidirectional reflectance distribution function model.

PubMed

Prokhorov, Alexander

2012-05-01

This paper proposes a three-component bidirectional reflectance distribution function (3C BRDF) model consisting of diffuse, quasi-specular, and glossy components for calculation of effective emissivities of blackbody cavities and then investigates the properties of the new reflection model. The particle swarm optimization method is applied for fitting a 3C BRDF model to measured BRDFs. The model is incorporated into the Monte Carlo ray-tracing algorithm for isothermal cavities. Finally, the paper compares the results obtained using the 3C model and the conventional specular-diffuse model of reflection.

Improved Displacement Transfer Functions for Structure Deformed Shape Predictions Using Discretely Distributed Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

In the formulations of earlier Displacement Transfer Functions for structure shape predictions, the surface strain distributions, along a strain-sensing line, were represented with piecewise linear functions. To improve the shape-prediction accuracies, Improved Displacement Transfer Functions were formulated using piecewise nonlinear strain representations. Through discretization of an embedded beam (depth-wise cross section of a structure along a strain-sensing line) into multiple small domains, piecewise nonlinear functions were used to describe the surface strain distributions along the discretized embedded beam. Such piecewise approach enabled the piecewise integrations of the embedded beam curvature equations to yield slope and deflection equations in recursive forms. The resulting Improved Displacement Transfer Functions, written in summation forms, were expressed in terms of beam geometrical parameters and surface strains along the strain-sensing line. By feeding the surface strains into the Improved Displacement Transfer Functions, structural deflections could be calculated at multiple points for mapping out the overall structural deformed shapes for visual display. The shape-prediction accuracies of the Improved Displacement Transfer Functions were then examined in view of finite-element-calculated deflections using different tapered cantilever tubular beams. It was found that by using the piecewise nonlinear strain representations, the shape-prediction accuracies could be greatly improved, especially for highly-tapered cantilever tubular beams.

Norbornane: An investigation into its valence electronic structure using electron momentum spectroscopy, and density functional and Green's function theories

NASA Astrophysics Data System (ADS)

Knippenberg, S.; Nixon, K. L.; Brunger, M. J.; Maddern, T.; Campbell, L.; Trout, N.; Wang, F.; Newell, W. R.; Deleuze, M. S.; Francois, J.-P.; Winkler, D. A.

2004-12-01

We report on the results of an exhaustive study of the valence electronic structure of norbornane (C7H12), up to binding energies of 29 eV. Experimental electron momentum spectroscopy and theoretical Green's function and density functional theory approaches were all utilized in this investigation. A stringent comparison between the electron momentum spectroscopy and theoretical orbital momentum distributions found that, among all the tested models, the combination of the Becke-Perdew functional and a polarized valence basis set of triple-ζ quality provides the best representation of the electron momentum distributions for all of the 20 valence orbitals of norbornane. This experimentally validated quantum chemistry model was then used to extract some chemically important properties of norbornane. When these calculated properties are compared to corresponding results from other independent measurements, generally good agreement is found. Green's function calculations with the aid of the third-order algebraic diagrammatic construction scheme indicate that the orbital picture of ionization breaks down at binding energies larger than 22.5 eV. Despite this complication, they enable insights within 0.2 eV accuracy into the available ultraviolet photoemission and newly presented (e,2e) ionization spectra, except for the band associated with the 1a2-1 one-hole state, which is probably subject to rather significant vibronic coupling effects, and a band at ˜25 eV characterized by a momentum distribution of "s-type" symmetry, which Green's function calculations fail to reproduce. We note the vicinity of the vertical double ionization threshold at ˜26 eV.

Electron-phonon relaxation and excited electron distribution in gallium nitride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhukov, V. P.; Donostia International Physics Center; Tyuterev, V. G., E-mail: valtyut00@mail.ru

2016-08-28

We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for this function breaks up into the sum of two contributions. The low-energy contribution is concentrated in a narrow range near the bottom of the conduction band. It has the typical form of a Fermi distribution with an effective temperature and chemical potential. The effective temperature and chemical potential in this low-energy term are determined by the intensity of carriers' generation, the speed of electron-phonon relaxation, rates ofmore » inter-band recombination, and electron capture on the defects. In addition, there is a substantial high-energy correction. This high-energy “tail” largely covers the conduction band. The shape of the high-energy “tail” strongly depends on the rate of electron-phonon relaxation but does not depend on the rates of recombination and trapping. We apply the theory to the calculation of a non-equilibrium distribution of electrons in an irradiated GaN. Probabilities of optical excitations from the valence to conduction band and electron-phonon coupling probabilities in GaN were calculated by the density functional perturbation theory. Our calculation of both parts of distribution function in gallium nitride shows that when the speed of the electron-phonon scattering is comparable with the rate of recombination and trapping then the contribution of the non-Fermi “tail” is comparable with that of the low-energy Fermi-like component. So the high-energy contribution can essentially affect the charge transport in the irradiated and highly doped semiconductors.« less

Calculation of primordial abundances of light nuclei including a heavy sterile neutrino

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mosquera, M.E.; Civitarese, O., E-mail: mmosquera@fcaglp.unlp.edu.ar, E-mail: osvaldo.civitarese@fisica.unlp.edu.ar

2015-08-01

We include the coupling of a heavy sterile neutrino with active neutrinos in the calculation of primordial abundances of light-nuclei. We calculate neutrino distribution functions and primordial abundances, as functions depending on a renormalization of the sterile neutrino distribution function (a), the sterile neutrino mass (m{sub s}) and the mixing angle (φ). Using the observable data, we set constrains on these parameters, which have the values 0a < 0.4, sin{sup 2} φ ≈ 0.12−0.39 and 0m{sub s} < 7 keV at 1σ level, for a fixed value of the baryon to photon ratio. When the baryon to photon ratio is allowed to vary, its extracted value ismore » in agreement with the values constrained by Planck observations and by the Wilkinson Microwave Anisotropy Probe (WMAP). It is found that the anomaly in the abundance of {sup 7}Li persists, in spite of the inclusion of a heavy sterile neutrino.« less

Radial dependence of lineal energy distribution of 290-MeV/u carbon and 500-MeV/u iron ion beams using a wall-less tissue-equivalent proportional counter.

PubMed

Tsuda, Shuichi; Sato, Tatsuhiko; Watanabe, Ritsuko; Takada, Masashi

2015-01-01

Using a wall-less tissue-equivalent proportional counter for a 0.72-μm site in tissue, we measured the radial dependence of the lineal energy distribution, yf(y), of 290-MeV/u carbon ions and 500-MeV/u iron ion beams. The measured yf(y) distributions and the dose-mean of y, [Formula: see text], were compared with calculations performed with the track structure simulation code TRACION and the microdosimetric function of the Particle and Heavy Ion Transport code System (PHITS). The values of the measured [Formula: see text] were consistent with calculated results within an error of 2%, but differences in the shape of yf(y) were observed for iron ion irradiation. This result indicates that further improvement of the calculation model for yf(y) distribution in PHITS is needed for the analytical function that describes energy deposition by delta rays, particularly for primary ions having linear energy transfer in excess of a few hundred keV μm(-1). © The Author 2014. Published by Oxford University Press on behalf of The Japan Radiation Research Society and Japanese Society for Radiation Oncology.

A Study of Transport in the Near-Earth Plasma Sheet During A Substorm Using Time-Dependent Large Scale Kinetics

NASA Technical Reports Server (NTRS)

El-Alaoui, M.; Ashour-Abdalla, M.; Raeder, J.; Frank, L. A.; Paterson, W. R.

1998-01-01

In this study we investigate the transport of H+ ions that made up the complex ion distribution function observed by the Geotail spacecraft at 0740 UT on November 24, 1996. This ion distribution function, observed by Geotail at approximately 20 R(sub E) downtail, was used to initialize a time-dependent large-scale kinetic (LSK) calculation of the trajectories of 75,000 ions forward in time. Time-dependent magnetic and electric fields were obtained from a global magnetohydrodynamic (MHD) simulation of the magnetosphere and its interaction with the solar wind and the interplanetary magnetic field (IMF) as observed during the interval of the observation of the distribution function. Our calculations indicate that the particles observed by Geotail were scattered across the equatorial plane by the multiple interactions with the current sheet and then convected sunward. They were energized by the dawn-dusk electric field during their transport from Geotail location and ultimately were lost at the ionospheric boundary or into the magnetopause.

Image analysis for the automated estimation of clonal growth and its application to the growth of smooth muscle cells.

PubMed

Gavino, V C; Milo, G E; Cornwell, D G

1982-03-01

Image analysis was used for the automated measurement of colony frequency (f) and colony diameter (d) in cultures of smooth muscle cells, Initial studies with the inverted microscope showed that number of cells (N) in a colony varied directly with d: log N = 1.98 log d - 3.469 Image analysis generated the complement of a cumulative distribution for f as a function of d. The number of cells in each segment of the distribution function was calculated by multiplying f and the average N for the segment. These data were displayed as a cumulative distribution function. The total number of colonies (fT) and the total number of cells (NT) were used to calculate the average colony size (NA). Population doublings (PD) were then expressed as log2 NA. Image analysis confirmed previous studies in which colonies were sized and counted with an inverted microscope. Thus, image analysis is a rapid and automated technique for the measurement of clonal growth.

Nonlinear response from transport theory and quantum field theory at finite temperature

NASA Astrophysics Data System (ADS)

Carrington, M. E.; Defu, Hou; Kobes, R.

2001-07-01

We study the nonlinear response in weakly coupled hot φ4 theory. We obtain an expression for a quadratic shear viscous response coefficient using two different formalisms: transport theory and response theory. The transport theory calculation is done by assuming a local equilibrium form for the distribution function and expanding in the gradient of the local four dimensional velocity field. By performing a Chapman-Enskog expansion on the Boltzmann equation we obtain a hierarchy of equations for the coefficients of the expanded distribution function. To do the response theory calculation we use Zubarev's techniques in nonequilibrium statistical mechanics to derive a generalized Kubo formula. Using this formula allows us to obtain the quadratic shear viscous response from the three-point retarded Green function of the viscous shear stress tensor. We use the closed time path formalism of real time finite temperature field theory to show that this three-point function can be calculated by writing it as an integral equation involving a four-point vertex. This four-point vertex can in turn be obtained from an integral equation which represents the resummation of an infinite series of ladder and extended-ladder diagrams. The connection between transport theory and response theory is made when we show that the integral equation for this four-point vertex has exactly the same form as the equation obtained from the Boltzmann equation for the coefficient of the quadratic term of the gradient expansion of the distribution function. We conclude that calculating the quadratic shear viscous response using transport theory and keeping terms that are quadratic in the gradient of the velocity field in the Chapman-Enskog expansion of the Boltzmann equation is equivalent to calculating the quadratic shear viscous response from response theory using the next-to-linear response Kubo formula, with a vertex given by an infinite resummation of ladder and extended-ladder diagrams.

The Distribution and Annihilation of Dark Matter Around Black Holes

NASA Technical Reports Server (NTRS)

Schnittman, Jeremy D.

2015-01-01

We use a Monte Carlo code to calculate the geodesic orbits of test particles around Kerr black holes, generating a distribution function of both bound and unbound populations of dark matter (DM) particles. From this distribution function, we calculate annihilation rates and observable gamma-ray spectra for a few simple DM models. The features of these spectra are sensitive to the black hole spin, observer inclination, and detailed properties of the DM annihilation cross-section and density profile. Confirming earlier analytic work, we find that for rapidly spinning black holes, the collisional Penrose process can reach efficiencies exceeding 600%, leading to a high-energy tail in the annihilation spectrum. The high particle density and large proper volume of the region immediately surrounding the horizon ensures that the observed flux from these extreme events is non-negligible.

Condensate statistics and thermodynamics of weakly interacting Bose gas: Recursion relation approach

NASA Astrophysics Data System (ADS)

Dorfman, K. E.; Kim, M.; Svidzinsky, A. A.

2011-03-01

We study condensate statistics and thermodynamics of weakly interacting Bose gas with a fixed total number N of particles in a cubic box. We find the exact recursion relation for the canonical ensemble partition function. Using this relation, we calculate the distribution function of condensate particles for N=200. We also calculate the distribution function based on multinomial expansion of the characteristic function. Similar to the ideal gas, both approaches give exact statistical moments for all temperatures in the framework of Bogoliubov model. We compare them with the results of unconstraint canonical ensemble quasiparticle formalism and the hybrid master equation approach. The present recursion relation can be used for any external potential and boundary conditions. We investigate the temperature dependence of the first few statistical moments of condensate fluctuations as well as thermodynamic potentials and heat capacity analytically and numerically in the whole temperature range.

The two-point correlation function for groups of galaxies in the Center for Astrophysics redshift survey

NASA Technical Reports Server (NTRS)

Ramella, Massimo; Geller, Margaret J.; Huchra, John P.

1990-01-01

The large-scale distribution of groups of galaxies selected from complete slices of the CfA redshift survey extension is examined. The survey is used to reexamine the contribution of group members to the galaxy correlation function. The relationship between the correlation function for groups and those calculated for rich clusters is discussed, and the results for groups are examined as an extension of the relation between correlation function amplitude and richness. The group correlation function indicates that groups and individual galaxies are equivalent tracers of the large-scale matter distribution. The distribution of group centers is equivalent to random sampling of the galaxy distribution. The amplitude of the correlation function for groups is consistent with an extrapolation of the amplitude-richness relation for clusters. The amplitude scaled by the mean intersystem separation is also consistent with results for richer clusters.

Particle yields from numerical simulations

NASA Astrophysics Data System (ADS)

Homor, Marietta M.; Jakovác, Antal

2018-04-01

In this paper we use numerical field theoretical simulations to calculate particle yields. We demonstrate that in the model of local particle creation the deviation from the pure exponential distribution is natural even in equilibrium, and an approximate Tsallis-Pareto-like distribution function can be well fitted to the calculated yields, in accordance with the experimental observations. We present numerical simulations in the classical Φ4 model as well as in the SU(3) quantum Yang-Mills theory to clarify this issue.

Exploring Partonic Structure of Hadrons Using ab initio Lattice QCD Calculations.

PubMed

Ma, Yan-Qing; Qiu, Jian-Wei

2018-01-12

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. We also show that the proposed functions for lattice QCD calculation of PDFs in the literature are special cases of these good LCSs.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

NASA Technical Reports Server (NTRS)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Unified solution of the Boltzmann equation for electron and ion velocity distribution functions and transport coefficients in weakly ionized plasmas

NASA Astrophysics Data System (ADS)

Konovalov, Dmitry A.; Cocks, Daniel G.; White, Ronald D.

2017-10-01

The velocity distribution function and transport coefficients for charged particles in weakly ionized plasmas are calculated via a multi-term solution of Boltzmann's equation and benchmarked using a Monte-Carlo simulation. A unified framework for the solution of the original full Boltzmann's equation is presented which is valid for ions and electrons, avoiding any recourse to approximate forms of the collision operator in various limiting mass ratio cases. This direct method using Lebedev quadratures over the velocity and scattering angles avoids the need to represent the ion mass dependence in the collision operator through an expansion in terms of the charged particle to neutral mass ratio. For the two-temperature Burnett function method considered in this study, this amounts to avoiding the need for the complex Talmi-transformation methods and associated mass-ratio expansions. More generally, we highlight the deficiencies in the two-temperature Burnett function method for heavy ions at high electric fields to calculate the ion velocity distribution function, even though the transport coefficients have converged. Contribution to the Topical Issue "Physics of Ionized Gases (SPIG 2016)", edited by Goran Poparic, Bratislav Obradovic, Dragana Maric and Aleksandar Milosavljevic.

Opacity probability distribution functions for electronic systems of CN and C2 molecules including their stellar isotopic forms.

NASA Technical Reports Server (NTRS)

Querci, F.; Kunde, V. G.; Querci, M.

1971-01-01

The basis and techniques are presented for generating opacity probability distribution functions for the CN molecule (red and violet systems) and the C2 molecule (Swan, Phillips, Ballik-Ramsay systems), two of the more important diatomic molecules in the spectra of carbon stars, with a view to including these distribution functions in equilibrium model atmosphere calculations. Comparisons to the CO molecule are also shown. T he computation of the monochromatic absorption coefficient uses the most recent molecular data with revision of the oscillator strengths for some of the band systems. The total molecular stellar mass absorption coefficient is established through fifteen equations of molecular dissociation equilibrium to relate the distribution functions to each other on a per gram of stellar material basis.

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Calculation of photodetachment cross sections and photoelectron angular distributions of negative ions using density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Yuan; Ning, Chuangang, E-mail: ningcg@tsinghua.edu.cn; Collaborative Innovation Center of Quantum Matter, Beijing

2015-10-14

Recently, the development of photoelectron velocity map imaging makes it much easier to obtain the photoelectron angular distributions (PADs) experimentally. However, explanations of PADs are only qualitative in most cases, and very limited works have been reported on how to calculate PAD of anions. In the present work, we report a method using the density-functional-theory Kohn-Sham orbitals to calculate the photodetachment cross sections and the anisotropy parameter β. The spherical average over all random molecular orientation is calculated analytically. A program which can handle both the Gaussian type orbital and the Slater type orbital has been coded. The testing calculationsmore » on Li{sup −}, C{sup −}, O{sup −}, F{sup −}, CH{sup −}, OH{sup −}, NH{sub 2}{sup −}, O{sub 2}{sup −}, and S{sub 2}{sup −} show that our method is an efficient way to calculate the photodetachment cross section and anisotropy parameter β for anions, thus promising for large systems.« less

Structural analysis of the antimalarial drug halofantrine by means of Raman spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Frosch, Torsten; Popp, Jürgen

2010-07-01

The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm-1 are discovered by means of UV resonance Raman spectroscopy with excitation wavelength λexc=244 nm. These signal enhancements can be exploited for a localization of small concentrations of halofantrine in a biological environment. The Raman spectrum of halofantrine is calculated by means of DFT calculations [B3LYP/6-311+G(d,p)]. The calculation is very useful for a thorough mode assignment of the Raman bands of halofantrine. The strong bands at 1621 and 1590 cm-1 in the UV Raman spectrum are assigned to combined C=C stretching vibrations in the phenanthrene ring of halofantrine. These bands are considered as putative marker bands for ππ interactions with the biological target molecules. The calculation of the electron density demonstrates a strong distribution across the phenanthrene ring of halofantrine, besides the electron withdrawing effect of the Cl and CF3 substituents. This strong and even electron density distribution supports the hypothesis of ππ stacking as a possible mode of action of halofantrine. Complementary IR spectroscopy is performed for an investigation of vibrations of polar functional groups of the halofantrine molecule.

Time evolution of a Gaussian class of quasi-distribution functions under quadratic Hamiltonian.

PubMed

Ginzburg, D; Mann, A

2014-03-10

A Lie algebraic method for propagation of the Wigner quasi-distribution function (QDF) under quadratic Hamiltonian was presented by Zoubi and Ben-Aryeh. We show that the same method can be used in order to propagate a rather general class of QDFs, which we call the "Gaussian class." This class contains as special cases the well-known Wigner, Husimi, Glauber, and Kirkwood-Rihaczek QDFs. We present some examples of the calculation of the time evolution of those functions.

Estimating sales and sales market share from sales rank data for consumer appliances

NASA Astrophysics Data System (ADS)

Touzani, Samir; Van Buskirk, Robert

2016-06-01

Our motivation in this work is to find an adequate probability distribution to fit sales volumes of different appliances. This distribution allows for the translation of sales rank into sales volume. This paper shows that the log-normal distribution and specifically the truncated version are well suited for this purpose. We demonstrate that using sales proxies derived from a calibrated truncated log-normal distribution function can be used to produce realistic estimates of market average product prices, and product attributes. We show that the market averages calculated with the sales proxies derived from the calibrated, truncated log-normal distribution provide better market average estimates than sales proxies estimated with simpler distribution functions.

Statistical description of non-Gaussian samples in the F2 layer of the ionosphere during heliogeophysical disturbances

NASA Astrophysics Data System (ADS)

Sergeenko, N. P.

2017-11-01

An adequate statistical method should be developed in order to predict probabilistically the range of ionospheric parameters. This problem is solved in this paper. The time series of the critical frequency of the layer F2- foF2( t) were subjected to statistical processing. For the obtained samples {δ foF2}, statistical distributions and invariants up to the fourth order are calculated. The analysis shows that the distributions differ from the Gaussian law during the disturbances. At levels of sufficiently small probability distributions, there are arbitrarily large deviations from the model of the normal process. Therefore, it is attempted to describe statistical samples {δ foF2} based on the Poisson model. For the studied samples, the exponential characteristic function is selected under the assumption that time series are a superposition of some deterministic and random processes. Using the Fourier transform, the characteristic function is transformed into a nonholomorphic excessive-asymmetric probability-density function. The statistical distributions of the samples {δ foF2} calculated for the disturbed periods are compared with the obtained model distribution function. According to the Kolmogorov's criterion, the probabilities of the coincidence of a posteriori distributions with the theoretical ones are P 0.7-0.9. The conducted analysis makes it possible to draw a conclusion about the applicability of a model based on the Poisson random process for the statistical description and probabilistic variation estimates during heliogeophysical disturbances of the variations {δ foF2}.

An estimation of distribution method for infrared target detection based on Copulas

NASA Astrophysics Data System (ADS)

Wang, Shuo; Zhang, Yiqun

2015-10-01

Track-before-detect (TBD) based target detection involves a hypothesis test of merit functions which measure each track as a possible target track. Its accuracy depends on the precision of the distribution of merit functions, which determines the threshold for a test. Generally, merit functions are regarded Gaussian, and on this basis the distribution is estimated, which is true for most methods such as the multiple hypothesis tracking (MHT). However, merit functions for some other methods such as the dynamic programming algorithm (DPA) are non-Guassian and cross-correlated. Since existing methods cannot reasonably measure the correlation, the exact distribution can hardly be estimated. If merit functions are assumed Guassian and independent, the error between an actual distribution and its approximation may occasionally over 30 percent, and is divergent by propagation. Hence, in this paper, we propose a novel estimation of distribution method based on Copulas, by which the distribution can be estimated precisely, where the error is less than 1 percent without propagation. Moreover, the estimation merely depends on the form of merit functions and the structure of a tracking algorithm, and is invariant to measurements. Thus, the distribution can be estimated in advance, greatly reducing the demand for real-time calculation of distribution functions.

Mean-field approximation for spacing distribution functions in classical systems

NASA Astrophysics Data System (ADS)

González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.

2012-01-01

We propose a mean-field method to calculate approximately the spacing distribution functions p(n)(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p(n)(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed.

Energy and enthalpy distribution functions for a few physical systems.

PubMed

Wu, K L; Wei, J H; Lai, S K; Okabe, Y

2007-08-02

The present work is devoted to extracting the energy or enthalpy distribution function of a physical system from the moments of the distribution using the maximum entropy method. This distribution theory has the salient traits that it utilizes only the experimental thermodynamic data. The calculated distribution functions provide invaluable insight into the state or phase behavior of the physical systems under study. As concrete evidence, we demonstrate the elegance of the distribution theory by studying first a test case of a two-dimensional six-state Potts model for which simulation results are available for comparison, then the biphasic behavior of the binary alloy Na-K whose excess heat capacity, experimentally observed to fall in a narrow temperature range, has yet to be clarified theoretically, and finally, the thermally induced state behavior of a collection of 16 proteins.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

Suppression of sound radiation to far field of near-field acoustic communication system using evanescent sound field

NASA Astrophysics Data System (ADS)

Fujii, Ayaka; Wakatsuki, Naoto; Mizutani, Koichi

2016-01-01

A method of suppressing sound radiation to the far field of a near-field acoustic communication system using an evanescent sound field is proposed. The amplitude of the evanescent sound field generated from an infinite vibrating plate attenuates exponentially with increasing a distance from the surface of the vibrating plate. However, a discontinuity of the sound field exists at the edge of the finite vibrating plate in practice, which broadens the wavenumber spectrum. A sound wave radiates over the evanescent sound field because of broadening of the wavenumber spectrum. Therefore, we calculated the optimum distribution of the particle velocity on the vibrating plate to reduce the broadening of the wavenumber spectrum. We focused on a window function that is utilized in the field of signal analysis for reducing the broadening of the frequency spectrum. The optimization calculation is necessary for the design of window function suitable for suppressing sound radiation and securing a spatial area for data communication. In addition, a wide frequency bandwidth is required to increase the data transmission speed. Therefore, we investigated a suitable method for calculating the sound pressure level at the far field to confirm the variation of the distribution of sound pressure level determined on the basis of the window shape and frequency. The distribution of the sound pressure level at a finite distance was in good agreement with that obtained at an infinite far field under the condition generating the evanescent sound field. Consequently, the window function was optimized by the method used to calculate the distribution of the sound pressure level at an infinite far field using the wavenumber spectrum on the vibrating plate. According to the result of comparing the distributions of the sound pressure level in the cases with and without the window function, it was confirmed that the area whose sound pressure level was reduced from the maximum level to -50 dB was extended. Additionally, we designed a sound insulator so as to realize a similar distribution of the particle velocity to that obtained using the optimized window function. Sound radiation was suppressed using a sound insulator put above the vibrating surface in the simulation using the three-dimensional finite element method. On the basis of this finding, it was suggested that near-field acoustic communication which suppressed sound radiation can be realized by applying the optimized window function to the particle velocity field.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Yan-Qing; Qiu, Jian-Wei

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

A test of the cross-scale resilience model: Functional richness in Mediterranean-climate ecosystems

USGS Publications Warehouse

Wardwell, D.A.; Allen, Craig R.; Peterson, G.D.; Tyre, A.J.

2008-01-01

Ecological resilience has been proposed to be generated, in part, in the discontinuous structure of complex systems. Environmental discontinuities are reflected in discontinuous, aggregated animal body mass distributions. Diversity of functional groups within body mass aggregations (scales) and redundancy of functional groups across body mass aggregations (scales) has been proposed to increase resilience. We evaluate that proposition by analyzing mammalian and avian communities of Mediterranean-climate ecosystems. We first determined that body mass distributions for each animal community were discontinuous. We then calculated the variance in richness of function across aggregations in each community, and compared observed values with distributions created by 1000 simulations using a null of random distribution of function, with the same n, number of discontinuities and number of functional groups as the observed data. Variance in the richness of functional groups across scales was significantly lower in real communities than in simulations in eight of nine sites. The distribution of function across body mass aggregations in the animal communities we analyzed was non-random, and supports the contentions of the cross-scale resilience model. ?? 2007 Elsevier B.V. All rights reserved.

Cumulative Poisson Distribution Program

NASA Technical Reports Server (NTRS)

Bowerman, Paul N.; Scheuer, Ernest M.; Nolty, Robert

1990-01-01

Overflow and underflow in sums prevented. Cumulative Poisson Distribution Program, CUMPOIS, one of two computer programs that make calculations involving cumulative Poisson distributions. Both programs, CUMPOIS (NPO-17714) and NEWTPOIS (NPO-17715), used independently of one another. CUMPOIS determines cumulative Poisson distribution, used to evaluate cumulative distribution function (cdf) for gamma distributions with integer shape parameters and cdf for X (sup2) distributions with even degrees of freedom. Used by statisticians and others concerned with probabilities of independent events occurring over specific units of time, area, or volume. Written in C.

Analysis of the total kinetic energy of fission fragments with the Langevin equation

NASA Astrophysics Data System (ADS)

Usang, M. D.; Ivanyuk, F. A.; Ishizuka, C.; Chiba, S.

2017-12-01

We analyzed the total kinetic energy (TKE) of fission fragments with three-dimensional Langevin calculations for a series of actinides and Fm isotopes at various excitation energies. This allowed us to establish systematic trends of TKE with Z2/A1 /3 of the fissioning system and as a function of excitation energy. In the mass-energy distributions of fission fragments we see the contributions from the standard, super-long, and super-short (in the case of 258Fm) fission modes. For the fission fragments mass distribution of 258Fm we obtained a single peak mass distribution. The decomposition of TKE into the prescission kinetic energy and Coulomb repulsion showed that decrease of TKE with growing excitation energy is accompanied by a decrease of prescission kinetic energy. It was also found that transport coefficients (friction and inertia tensors) calculated by a microscopic model and by macroscopic models give drastically different behaviors of TKE as a function of excitation energy. The results obtained with microscopic transport coefficients are much closer to experimental data than those calculated with macroscopic ones.

Matter and charge distributions of 6He and 5,6,7,9Li within the dynamic-correlation model

NASA Astrophysics Data System (ADS)

Tomaselli, M.; Hjorth-Jensen, M.; Fritzsche, S.; Egelhof, P.; Neumaier, S. R.; Mutterer, M.; Kühl, T.; Dax, A.; Wang, H.

2000-12-01

The matter and the charge distributions of the 6He and 5,6,7,9Li isotopes are investigated within the dynamic-correlation model (DCM) which describes the ground states of light nuclei in terms of microscopic correlated clusters: the valence particles and the intrinsic vacuum states. The amplitudes of these mixed-mode wave functions are calculated in the framework of nonperturbative solutions of the equation of motion method (EOMM). The matter and charge mean square radii are in good agreement with experimental results. The calculated matter distribution of the 6He nucleus is characterized by a halo structure less pronounced than that calculated by the three cluster models. The charge distribution of 6Li reproduces well the electron scattering data. Good agreement with experimental data has been also achieved for the proton scattering cross sections of p-6He at an energy of 0.7 GeV/nucleon.

Lattice QCD calculations of nucleon transverse momentum-dependent parton distributions using clover and domain wall fermions

DOE PAGES

Yoon, Boram; Bhattacharya, Tanmoy; Gupta, Rajan; ...

2015-01-01

Here, we present a lattice QCD calculation of transverse momentum dependent parton distribution functions (TMDs) of protons using staple-shaped Wilson lines. For time-reversal odd observables, we calculate the generalized Sivers and Boer-Mulders transverse momentum shifts in SIDIS and DY cases, and for T-even observables we calculate the transversity related to the tensor charge and the generalized worm-gear shift. The calculation is done on two different n f = 2+1 ensembles: domain-wall fermion (DWF) with lattice spacing 0:084fm and pion mass of 297 MeV, and clover fermion with lattice spacing 0:114 fm and pion mass of 317 MeV. The results frommore » those two different discretizations are consistent with each other.« less

Estimating the Spatial Distribution of Groundwater Age Using Synoptic Surveys of Environmental Tracers in Streams

NASA Astrophysics Data System (ADS)

Gardner, W. P.

2017-12-01

A model which simulates tracer concentration in surface water as a function the age distribution of groundwater discharge is used to characterize groundwater flow systems at a variety of spatial scales. We develop the theory behind the model and demonstrate its application in several groundwater systems of local to regional scale. A 1-D stream transport model, which includes: advection, dispersion, gas exchange, first-order decay and groundwater inflow is coupled a lumped parameter model that calculates the concentration of environmental tracers in discharging groundwater as a function of the groundwater residence time distribution. The lumped parameters, which describe the residence time distribution, are allowed to vary spatially, and multiple environmental tracers can be simulated. This model allows us to calculate the longitudinal profile of tracer concentration in streams as a function of the spatially variable groundwater age distribution. By fitting model results to observations of stream chemistry and discharge, we can then estimate the spatial distribution of groundwater age. The volume of groundwater discharge to streams can be estimated using a subset of environmental tracers, applied tracers, synoptic stream gauging or other methods, and the age of groundwater then estimated using the previously calculated groundwater discharge and observed environmental tracer concentrations. Synoptic surveys of SF6, CFC's, 3H and 222Rn, along with measured stream discharge are used to estimate the groundwater inflow distribution and mean age for regional scale surveys of the Berland River in west-central Alberta. We find that groundwater entering the Berland has observable age, and that the age estimated using our stream survey is of similar order to limited samples from groundwater wells in the region. Our results show that the stream can be used as an easily accessible location to constrain the regional scale spatial distribution of groundwater age.

Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid.

PubMed

Mercier Franco, Luís Fernando; Castier, Marcelo; Economou, Ioannis G

2017-12-07

We show that the Zwanzig first-order perturbation theory can be obtained directly from a truncated Taylor series expansion of a two-body perturbation theory and that such truncation provides a more accurate prediction of thermodynamic properties than the full two-body perturbation theory. This unexpected result is explained by the quality of the resulting approximation for the fluid radial distribution function. We prove that the first-order and the two-body perturbation theories are based on different approximations for the fluid radial distribution function. To illustrate the calculations, the square-well fluid is adopted. We develop an analytical expression for the two-body perturbed Helmholtz free energy for the square-well fluid. The equation of state obtained using such an expression is compared to the equation of state obtained from the first-order approximation. The vapor-liquid coexistence curve and the supercritical compressibility factor of a square-well fluid are calculated using both equations of state and compared to Monte Carlo simulation data. Finally, we show that the approximation for the fluid radial distribution function given by the first-order perturbation theory provides closer values to the ones calculated via Monte Carlo simulations. This explains why such theory gives a better description of the fluid thermodynamic behavior.

The Reliability Estimation for the Open Function of Cabin Door Affected by the Imprecise Judgment Corresponding to Distribution Hypothesis

NASA Astrophysics Data System (ADS)

Yu, Z. P.; Yue, Z. F.; Liu, W.

2018-05-01

With the development of artificial intelligence, more and more reliability experts have noticed the roles of subjective information in the reliability design of complex system. Therefore, based on the certain numbers of experiment data and expert judgments, we have divided the reliability estimation based on distribution hypothesis into cognition process and reliability calculation. Consequently, for an illustration of this modification, we have taken the information fusion based on intuitional fuzzy belief functions as the diagnosis model of cognition process, and finished the reliability estimation for the open function of cabin door affected by the imprecise judgment corresponding to distribution hypothesis.

First-principles calculation of the polarization-dependent force driving the Eg mode in bismuth under optical excitation.

NASA Astrophysics Data System (ADS)

Murray, Eamonn; Fahy, Stephen

2014-03-01

Using first principles electronic structure methods, we calculate the induced force on the Eg (zone centre transverse optical) phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c-axis is absorbed in bismuth, the distribution of excited electrons and holes breaks the three-fold rotational symmetry and leads to a net force on the atoms in the direction perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting transverse and longitudinal forces experienced by the atoms. Using the measured, temperature-dependent rate of decay of the transverse force[2], we predict the approximate amplitude of induced atomic motion in the Eg mode as a function of temperature and optical fluence. This work is supported by Science Foundation Ireland and a Marie Curie International Incoming Fellowship.

Features of Electron Density Distribution in Delafossite Cualo2

NASA Astrophysics Data System (ADS)

Pogoreltsev, A. I.; Schmidt, S. V.; Gavrilenko, A. N.; Shulgin, D. A.; Korzun, B. V.; Matukhin, V. L.

2015-07-01

We have used pulsed 63,65Cu nuclear quadrupole resonance at room temperature to study the semiconductor compound CuAlO2 with a delafossite crystal structure, and we have determined the quadrupole frequency νQ = 28.12 MHz and the asymmetry parameter η ~ 0, which we used to study the features of the electron density distribution in the vicinity of the quadrupolar nucleus. In order to take into account the influence of correlation effects on the electric field gradient, we carried out ab initio calculations within the density functional theory (DFT) approximation using a set of correlation functionals VWN1RPA, VWN5, PW91LDA, CPW91, and B3LYP1. We mapped the electron density distribution in the vicinity of the quadrupolar copper nucleus for the Cu7Al6o{14/- 1} cluster and we calculated the size of the LUMO-HOMO gap, Δ ~ 3.33 eV. We established the anisotropy of the spatial electron density distribution. Based on analysis of the electron density distribution obtained, we suggest that the bond in CuAlO2 is not purely covalent.

Double ionization of He(1[ital s][sup 2]) and He(1[ital s]2[ital s] [sup 3][ital S]) by a single high-energy photon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teng, Z.; Shakeshaft, R.

1994-05-01

We have calculated the energy and angular distributions for double ionization of He(1[ital s][sup 2]) and He(1[ital s]2[ital s] [sup 3][ital S]) by one photon, over a range of photon energies up to a few keV. The calculations were based on using a fairly accurate initial-state wave function, determined so as to exactly satisfy the Kato cusp conditions, and a final-state wave function which is a product of three Coulomb wave functions modified by a short-range correction term. There are at least three different mechanisms for double ionization, and each one leaves a mark on the angular distribution. When themore » energies of the two electrons are equal, the contribution of each mechanism to the angular asymmetry parameter can be estimated on theoretical grounds; we compare these estimates with the calculated results to give a further indication of the roles of the various mechanisms. Concerning the shapes of the energy and angular distributions, we find significant differences between double ionization of singlet and triplet helium; in particular, the probability for one high-energy photon to eject two equal-energy electrons from triplet helium nearly vanishes owing to the Pauli exclusion principle and to interference effects resulting from antisymmetrization. In two appendixes we present some details of the integration involved in the calculations.« less

Using Neural Networks to Improve the Performance of Radiative Transfer Modeling Used for Geometry Dependent Surface Lambertian-Equivalent Reflectivity Calculations

NASA Technical Reports Server (NTRS)

Fasnacht, Zachary; Qin, Wenhan; Haffner, David P.; Loyola, Diego; Joiner, Joanna; Krotkov, Nickolay; Vasilkov, Alexander; Spurr, Robert

2017-01-01

Surface Lambertian-equivalent reflectivity (LER) is important for trace gas retrievals in the direct calculation of cloud fractions and indirect calculation of the air mass factor. Current trace gas retrievals use climatological surface LER's. Surface properties that impact the bidirectional reflectance distribution function (BRDF) as well as varying satellite viewing geometry can be important for retrieval of trace gases. Geometry Dependent LER (GLER) captures these effects with its calculation of sun normalized radiances (I/F) and can be used in current LER algorithms (Vasilkov et al. 2016). Pixel by pixel radiative transfer calculations are computationally expensive for large datasets. Modern satellite missions such as the Tropospheric Monitoring Instrument (TROPOMI) produce very large datasets as they take measurements at much higher spatial and spectral resolutions. Look up table (LUT) interpolation improves the speed of radiative transfer calculations but complexity increases for non-linear functions. Neural networks perform fast calculations and can accurately predict both non-linear and linear functions with little effort.

The Importance of Considering the Temporal Distribution of Climate Variables for Ecological-Economic Modeling to Calculate the Consequences of Climate Change for Agriculture

NASA Astrophysics Data System (ADS)

Plegnière, Sabrina; Casper, Markus; Hecker, Benjamin; Müller-Fürstenberger, Georg

2014-05-01

The basis of many models to calculate and assess climate change and its consequences are annual means of temperature and precipitation. This method leads to many uncertainties especially at the regional or local level: the results are not realistic or too coarse. Particularly in agriculture, single events and the distribution of precipitation and temperature during the growing season have enormous influences on plant growth. Therefore, the temporal distribution of climate variables should not be ignored. To reach this goal, a high-resolution ecological-economic model was developed which combines a complex plant growth model (STICS) and an economic model. In this context, input data of the plant growth model are daily climate values for a specific climate station calculated by the statistical climate model (WETTREG). The economic model is deduced from the results of the plant growth model STICS. The chosen plant is corn because corn is often cultivated and used in many different ways. First of all, a sensitivity analysis showed that the plant growth model STICS is suitable to calculate the influences of different cultivation methods and climate on plant growth or yield as well as on soil fertility, e.g. by nitrate leaching, in a realistic way. Additional simulations helped to assess a production function that is the key element of the economic model. Thereby the problems when using mean values of temperature and precipitation in order to compute a production function by linear regression are pointed out. Several examples show why a linear regression to assess a production function based on mean climate values or smoothed natural distribution leads to imperfect results and why it is not possible to deduce a unique climate factor in the production function. One solution for this problem is the additional consideration of stress indices that show the impairment of plants by water or nitrate shortage. Thus, the resulting model takes into account not only the ecological factors (e.g. the plant growth) or the economical factors as a simple monetary calculation, but also their mutual influences. Finally, the ecological-economic model enables us to make a risk assessment or evaluate adaptation strategies.

The Multi-Step CADIS method for shutdown dose rate calculations and uncertainty propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Ahmad M.; Peplow, Douglas E.; Grove, Robert E.

2015-12-01

Shutdown dose rate (SDDR) analysis requires (a) a neutron transport calculation to estimate neutron flux fields, (b) an activation calculation to compute radionuclide inventories and associated photon sources, and (c) a photon transport calculation to estimate final SDDR. In some applications, accurate full-scale Monte Carlo (MC) SDDR simulations are needed for very large systems with massive amounts of shielding materials. However, these simulations are impractical because calculation of space- and energy-dependent neutron fluxes throughout the structural materials is needed to estimate distribution of radioisotopes causing the SDDR. Biasing the neutron MC calculation using an importance function is not simple becausemore » it is difficult to explicitly express the response function, which depends on subsequent computational steps. Furthermore, the typical SDDR calculations do not consider how uncertainties in MC neutron calculation impact SDDR uncertainty, even though MC neutron calculation uncertainties usually dominate SDDR uncertainty.« less

Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Ren-Hui, E-mail: zrh@iccas.ac.cn; Liu, Hao; Jing, Yuan-Yuan

2014-03-14

By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS) of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the ψ-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the δ-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the δ-function distribution should be used with caution whenmore » the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed.« less

A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions

NASA Astrophysics Data System (ADS)

Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel

2018-05-01

We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for the partition function in a product basis of continuous nuclear and discrete electronic degrees of freedom without the use of any mapping schemes. We separate our Hamiltonian into a harmonic portion and a coupling portion; the partition function can then be calculated as the product of a Monte Carlo estimator (of the coupling contribution to the partition function) and a normalization factor (that is evaluated analytically). A Gaussian mixture model is used to evaluate the Monte Carlo estimator in a computationally efficient manner. Using two model systems, we demonstrate our approach to reduce the stochastic error associated with the Monte Carlo estimator. We show that the selection of the harmonic oscillators comprising the sampling distribution directly affects the efficiency of the method. Our results demonstrate that our path integral Monte Carlo method's deviation from exact Trotter calculations is dominated by the choice of the sampling distribution. By improving the sampling distribution, we can drastically reduce the stochastic error leading to lower computational cost.

Investigation of contact pressure and influence function model for soft wheel polishing.

PubMed

Rao, Zhimin; Guo, Bing; Zhao, Qingliang

2015-09-20

The tool influence function (TIF) is critical for calculating the dwell-time map to improve form accuracy. We present the TIF for the process of computer-controlled polishing with a soft polishing wheel. In this paper, the static TIF was developed based on the Preston equation. The pressure distribution was verified by the real removal spot section profiles. According to the experiment measurements, the pressure distribution simulated by Hertz contact theory was much larger than the real contact pressure. The simulated pressure distribution, which was modeled by the Winkler elastic foundation for a soft polishing wheel, matched the real contact pressure. A series of experiments was conducted to obtain the removal spot statistical properties for validating the relationship between material removal and processing time and contact pressure and relative velocity, along with calculating the fitted parameters to establish the TIF. The developed TIF predicted the removal character for the studied soft wheel polishing.

Pion distribution amplitude from Euclidean correlation functions

NASA Astrophysics Data System (ADS)

Bali, Gunnar S.; Braun, Vladimir M.; Gläßle, Benjamin; Göckeler, Meinulf; Gruber, Michael; Hutzler, Fabian; Korcyl, Piotr; Lang, Bernhard; Schäfer, Andreas; Wein, Philipp; Zhang, Jian-Hui

2018-03-01

Following the proposal in (Braun and Müller. Eur Phys J C55:349, 2008), we study the feasibility to calculate the pion distribution amplitude (DA) from suitably chosen Euclidean correlation functions at large momentum. In our lattice study we employ the novel momentum smearing technique (Bali et al. Phys Rev D93:094515, 2016; Bali et al. Phys Lett B774:91, 2017). This approach is complementary to the calculations of the lowest moments of the DA using the Wilson operator product expansion and avoids mixing with lower dimensional local operators on the lattice. The theoretical status of this method is similar to that of quasi-distributions (Ji. Phys Rev Lett 110:262002, 2013) that have recently been used in (Zhang et al. Phys Rev D95:094514, 2017) to estimate the twist two pion DA. The similarities and differences between these two techniques are highlighted.

Radiative transfer in spherical shell atmospheres. 2: Asymmetric phase functions

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Adams, C. N.

1977-01-01

The effects are investigated of sphericity on the radiation reflected from a planet with a homogeneous, conservative scattering atmosphere of optical thicknesses of 0.25 and 1.0. A Henyey-Greenstein phase function with asymmetry factors of 0.5 and 0.7 is considered. Significant differences were found when these results were compared with the plane-parallel calculations. Also large violations of the reciprocity theorem, which is only true for plane-parallel calculations, were noted. Results are presented for the radiance versus height distributions as a function of planetary phase angle.

The Oscillating Circular Airfoil on the Basis of Potential Theory

NASA Technical Reports Server (NTRS)

Schade, T.; Krienes, K.

1947-01-01

Proceeding from the thesis by W. Kinner the present report treats the problem of the circular airfoil in uniform airflow executing small oscillations, the amplitudes of which correspond to whole functions of the second degree in x and y. The pressure distribution is secured by means of Prandtl's acceleration potential. It results in a system of linear equations the coefficients of which can be calculated exactly with the aid of exponential functions and Hankel's functions. The equations necessary are derived in part I; the numerical calculation follows in part II.

Shear viscosity coefficient of liquid lanthanides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Patel, H. P., E-mail: patel.harshal2@gmail.com; Thakor, P. B., E-mail: pbthakore@rediffmail.com; Prajapati, A. V., E-mail: anand0prajapati@gmail.com

2015-05-15

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

Shear viscosity coefficient of liquid lanthanides

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.; Prajapati, A. V.

2015-05-01

Present paper deals with the computation of shear viscosity coefficient (η) of liquid lanthanides. The effective pair potential v(r) is calculated through our newly constructed model potential. The Pair distribution function g(r) is calculated from PYHS reference system. To see the influence of local field correction function, Hartree (H), Tailor (T) and Sarkar et al (S) local field correction function are used. Present results are compared with available experimental as well as theoretical data. Lastly, we found that our newly constructed model potential successfully explains the shear viscosity coefficient (η) of liquid lanthanides.

The correlation function for density perturbations in an expanding universe. IV - The evolution of the correlation function. [galaxy distribution

NASA Technical Reports Server (NTRS)

Mcclelland, J.; Silk, J.

1979-01-01

The evolution of the two-point correlation function for the large-scale distribution of galaxies in an expanding universe is studied on the assumption that the perturbation densities lie in a Gaussian distribution centered on any given mass scale. The perturbations are evolved according to the Friedmann equation, and the correlation function for the resulting distribution of perturbations at the present epoch is calculated. It is found that: (1) the computed correlation function gives a satisfactory fit to the observed function in cosmological models with a density parameter (Omega) of approximately unity, provided that a certain free parameter is suitably adjusted; (2) the power-law slope in the nonlinear regime reflects the initial fluctuation spectrum, provided that the density profile of individual perturbations declines more rapidly than the -2.4 power of distance; and (3) both positive and negative contributions to the correlation function are predicted for cosmological models with Omega less than unity.

Exploring Partonic Structure of Hadrons Using ab initio Lattice QCD Calculations

DOE PAGES

Ma, Yan-Qing; Qiu, Jian-Wei

2018-01-10

Following our previous proposal, we construct a class of good "lattice cross sections" (LCSs), from which we can study the partonic structure of hadrons from ab initio lattice QCD calculations. These good LCSs, on the one hand, can be calculated directly in lattice QCD, and on the other hand, can be factorized into parton distribution functions (PDFs) with calculable coefficients, in the same way as QCD factorization for factorizable hadronic cross sections. PDFs could be extracted from QCD global analysis of the lattice QCD generated data of LCSs. In conclusion, we also show that the proposed functions for lattice QCDmore » calculation of PDFs in the literature are special cases of these good LCSs.« less

Incorporation of a spatial source distribution and a spatial sensor sensitivity in a laser ultrasound propagation model using a streamlined Huygens' principle.

PubMed

Laloš, Jernej; Babnik, Aleš; Možina, Janez; Požar, Tomaž

2016-03-01

The near-field, surface-displacement waveforms in plates are modeled using interwoven concepts of Green's function formalism and streamlined Huygens' principle. Green's functions resemble the building blocks of the sought displacement waveform, superimposed and weighted according to the simplified distribution. The approach incorporates an arbitrary circular spatial source distribution and an arbitrary circular spatial sensitivity in the area probed by the sensor. The displacement histories for uniform, Gaussian and annular normal-force source distributions and the uniform spatial sensor sensitivity are calculated, and the corresponding weight distributions are compared. To demonstrate the applicability of the developed scheme, measurements of laser ultrasound induced solely by the radiation pressure are compared with the calculated waveforms. The ultrasound is induced by laser pulse reflection from the mirror-surface of a glass plate. The measurements show excellent agreement not only with respect to various wave-arrivals but also in the shape of each arrival. Their shape depends on the beam profile of the excitation laser pulse and its corresponding spatial normal-force distribution. Copyright © 2015 Elsevier B.V. All rights reserved.

Nucleon form factors in generalized parton distributions at high momentum transfers

NASA Astrophysics Data System (ADS)

Sattary Nikkhoo, Negin; Shojaei, Mohammad Reza

2018-05-01

This paper aims at calculating the elastic form factors for a nucleon by considering the extended Regge and modified Gaussian ansatzes based on the generalized parton distributions. To reach this goal, we have considered three different parton distribution functions (PDFs) and have compared the obtained results among them for high momentum transfer ranges. Minimum free parameters have been applied in our parametrization. After achieving the form factors, we calculate the electric radius and the transversely unpolarized and polarized densities for the nucleon. Furthermore, we obtain the impact-parameter-dependent PDFs. Finally, we compare our obtained data with the results of previous studies.

Incoherent vector mesons production in PbPb ultraperipheral collisions at the LHC

NASA Astrophysics Data System (ADS)

Xie, Ya-Ping; Chen, Xurong

2017-03-01

The incoherent rapidity distributions of vector mesons are computed in dipole model in PbPb ultraperipheral collisions at the CERN Large Hadron Collider (LHC). The IIM model fitted from newer data is employed in the dipole amplitude. The Boosted Gaussian and Gaus-LC wave functions for vector mesons are implemented in the calculations as well. Predictions for the J / ψ, ψ (2 s), ρ and ϕ incoherent rapidity distributions are evaluated and compared with experimental data and other theoretical predictions in this paper. We obtain closer predictions of the incoherent rapidity distributions for J / ψ than previous calculations in the IIM model.

Numerical modeling method on the movement of water flow and suspended solids in two-dimensional sedimentation tanks in the wastewater treatment plant.

PubMed

Zeng, Guang-Ming; Jiang, Yi-Min; Qin, Xiao-Sheng; Huang, Guo-He; Li, Jian-Bing

2003-01-01

Taking the distributing calculation of velocity and concentration as an example, the paper established a series of governing equations by the vorticity-stream function method, and dispersed the equations by the finite differencing method. After figuring out the distribution field of velocity, the paper also calculated the concentration distribution in sedimentation tank by using the two-dimensional concentration transport equation. The validity and feasibility of the numerical method was verified through comparing with experimental data. Furthermore, the paper carried out a tentative exploration into the application of numerical simulation of sedimentation tanks.

Theoretical study of the influence of a heterogeneous activity distribution on intratumoral absorbed dose distribution.

PubMed

Bao, Ande; Zhao, Xia; Phillips, William T; Woolley, F Ross; Otto, Randal A; Goins, Beth; Hevezi, James M

2005-01-01

Radioimmunotherapy of hematopoeitic cancers and micrometastases has been shown to have significant therapeutic benefit. The treatment of solid tumors with radionuclide therapy has been less successful. Previous investigations of intratumoral activity distribution and studies on intratumoral drug delivery suggest that a probable reason for the disappointing results in solid tumor treatment is nonuniform intratumoral distribution coupled with restricted intratumoral drug penetrance, thus inhibiting antineoplastic agents from reaching the tumor's center. This paper describes a nonuniform intratumoral activity distribution identified by limited radiolabeled tracer diffusion from tumor surface to tumor center. This activity was simulated using techniques that allowed the absorbed dose distributions to be estimated using different intratumoral diffusion capabilities and calculated for tumors of varying diameters. The influences of these absorbed dose distributions on solid tumor radionuclide therapy are also discussed. The absorbed dose distribution was calculated using the dose point kernel method that provided for the application of a three-dimensional (3D) convolution between a dose rate kernel function and an activity distribution function. These functions were incorporated into 3D matrices with voxels measuring 0.10 x 0.10 x 0.10 mm3. At this point fast Fourier transform (FFT) and multiplication in frequency domain followed by inverse FFT (iFFT) were used to effect this phase of the dose calculation process. The absorbed dose distribution for tumors of 1, 3, 5, 10, and 15 mm in diameter were studied. Using the therapeutic radionuclides of 131I, 186Re, 188Re, and 90Y, the total average dose, center dose, and surface dose for each of the different tumor diameters were reported. The absorbed dose in the nearby normal tissue was also evaluated. When the tumor diameters exceed 15 mm, a much lower tumor center dose is delivered compared with tumors between 3 and 5 mm in diameter. Based on these findings, the use of higher beta-energy radionuclides, such as 188Re and 90Y is more effective in delivering a higher absorbed dose to the tumor center at tumor diameters around 10 mm.

The Distribution of Galaxies’ Gravitational Field Stemming from Their Tidal Interaction

NASA Astrophysics Data System (ADS)

Stephanovich, Vladimir; Godłowski, Włodzimierz

2015-09-01

We calculate the distribution function of astronomical objects’ (like galaxies and/or smooth halos of different kinds) gravitational fields due to their tidal interaction. For that we apply the statistical method of Chandrasekhar, used originally to calculate the famous Holtzmark distribution. We show that in our approach the distribution function is never Gaussian, its form being dictated by the potential of interaction between objects. This calculation permits us to perform a theoretical analysis of the relation between angular momentum and mass (richness) of the galaxy clusters. To do so, we follow the ideas of Catelan & Theuns and Heavens & Peacock. The main difference is that here we reduce the problem to a discrete many-body case, where all physical properties of the system are determined by the interaction potential V({{\\boldsymbol{r}}}{ij}). The essence of reduction is that we use the multipole (up to quadrupole here) expansion of Newtonian potential so that all hydrodynamic, “extended” characteristics of an object, such as its density mass, are “integrated out,” leaving its “point-like” characteristics, such as mass and quadrupole moment. In that sense we do not distinguish between galaxies and smooth components such as halos. We compare our theoretical results with observational data.

A Statistical Treatment of Bioassay Pour Fractions

NASA Technical Reports Server (NTRS)

Barengoltz, Jack; Hughes, David W.

2014-01-01

The binomial probability distribution is used to treat the statistics of a microbiological sample that is split into two parts, with only one part evaluated for spore count. One wishes to estimate the total number of spores in the sample based on the counts obtained from the part that is evaluated (pour fraction). Formally, the binomial distribution is recharacterized as a function of the observed counts (successes), with the total number (trials) an unknown. The pour fraction is the probability of success per spore (trial). This distribution must be renormalized in terms of the total number. Finally, the new renormalized distribution is integrated and mathematically inverted to yield the maximum estimate of the total number as a function of a desired level of confidence ( P(

Exact probability distribution functions for Parrondo's games

NASA Astrophysics Data System (ADS)

Zadourian, Rubina; Saakian, David B.; Klümper, Andreas

2016-12-01

We study the discrete time dynamics of Brownian ratchet models and Parrondo's games. Using the Fourier transform, we calculate the exact probability distribution functions for both the capital dependent and history dependent Parrondo's games. In certain cases we find strong oscillations near the maximum of the probability distribution with two limiting distributions for odd and even number of rounds of the game. Indications of such oscillations first appeared in the analysis of real financial data, but now we have found this phenomenon in model systems and a theoretical understanding of the phenomenon. The method of our work can be applied to Brownian ratchets, molecular motors, and portfolio optimization.

Exact probability distribution functions for Parrondo's games.

PubMed

Zadourian, Rubina; Saakian, David B; Klümper, Andreas

2016-12-01

We study the discrete time dynamics of Brownian ratchet models and Parrondo's games. Using the Fourier transform, we calculate the exact probability distribution functions for both the capital dependent and history dependent Parrondo's games. In certain cases we find strong oscillations near the maximum of the probability distribution with two limiting distributions for odd and even number of rounds of the game. Indications of such oscillations first appeared in the analysis of real financial data, but now we have found this phenomenon in model systems and a theoretical understanding of the phenomenon. The method of our work can be applied to Brownian ratchets, molecular motors, and portfolio optimization.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Briceno, Raul A.; Hansen, Maxwell T.; Monahan, Christopher J.

Lattice quantum chromodynamics (QCD) provides the only known systematic, nonperturbative method for first-principles calculations of nucleon structure. However, for quantities such as light-front parton distribution functions (PDFs) and generalized parton distributions (GPDs), the restriction to Euclidean time prevents direct calculation of the desired observable. Recently, progress has been made in relating these quantities to matrix elements of spatially nonlocal, zero-time operators, referred to as quasidistributions. Still, even for these time-independent matrix elements, potential subtleties have been identified in the role of the Euclidean signature. In this work, we investigate the analytic behavior of spatially nonlocal correlation functions and demonstrate thatmore » the matrix elements obtained from Euclidean lattice QCD are identical to those obtained using the Lehmann-Symanzik-Zimmermann reduction formula in Minkowski space. After arguing the equivalence on general grounds, we also show that it holds in a perturbative calculation, where special care is needed to identify the lattice prediction. Lastly, we present a proof of the uniqueness of the matrix elements obtained from Minkowski and Euclidean correlation functions to all order in perturbation theory.« less

Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations.

PubMed

Andersson, D A; Espinosa-Faller, F J; Uberuaga, B P; Conradson, S D

2012-06-21

Using ab initio molecular dynamics simulations and nudged elastic band calculations we examine the finite temperature stability, transition pathways, and migration mechanisms of large oxygen clusters in UO(2+x). Here we specifically consider the recently proposed split quad-interstitial and cuboctahedral oxygen clusters. It is shown that isolated cuboctahedral clusters may transform into more stable configurations that are closely linked to the split quad-interstitial. The split quad-interstitial is stable with respect to single interstitials occupying the empty octahedral holes of the UO(2) lattice. In order to better understand discrepancies between theory and experiments, the simulated atomic pair distribution functions for the split quad-interstitial structures are analyzed with respect to the distribution function for U(4)O(9) previously obtained from neutron diffraction data. Our nudged elastic band calculations suggest that the split quad-interstitial may migrate by translating one of its constituent di-interstitial clusters via a barrier that is lower than the corresponding barrier for individual interstitials, but higher than the barrier for the most stable di-interstitial cluster.

Evaluation of material heterogeneity dosimetric effects using radiochromic film for COMS eye plaques loaded with {sup 125}I seeds (model I25.S16)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acar, Hilal; Chiu-Tsao, Sou-Tung; Oezbay, Ismail

Purpose: (1) To measure absolute dose distributions in eye phantom for COMS eye plaques with {sup 125}I seeds (model I25.S16) using radiochromic EBT film dosimetry. (2) To determine the dose correction function for calculations involving the TG-43 formalism to account for the presence of the COMS eye plaque using Monte Carlo (MC) method specific to this seed model. (3) To test the heterogeneous dose calculation accuracy of the new version of Plaque Simulator (v5.3.9) against the EBT film data for this seed model. Methods: Using EBT film, absolute doses were measured for {sup 125}I seeds (model I25.S16) in COMS eyemore » plaques (1) along the plaque's central axis for (a) uniformly loaded plaques (14-20 mm in diameter) and (b) a 20 mm plaque with single seed, and (2) in off-axis direction at depths of 5 and 12 mm for all four plaque sizes. The EBT film calibration was performed at {sup 125}I photon energy. MC calculations using MCNP5 code for a single seed at the center of a 20 mm plaque in homogeneous water and polystyrene medium were performed. The heterogeneity dose correction function was determined from the MC calculations. These function values at various depths were entered into PS software (v5.3.9) to calculate the heterogeneous dose distributions for the uniformly loaded plaques (of all four sizes). The dose distributions with homogeneous water assumptions were also calculated using PS for comparison. The EBT film measured absolute dose rate values (film) were compared with those calculated using PS with homogeneous assumption (PS Homo) and heterogeneity correction (PS Hetero). The values of dose ratio (film/PS Homo) and (film/PS Hetero) were obtained. Results: The central axis depth dose rate values for a single seed in 20 mm plaque measured using EBT film and calculated with MCNP5 code (both in ploystyrene phantom) were compared, and agreement within 9% was found. The dose ratio (film/PS Homo) values were substantially lower than unity (mostly between 0.8 and 0.9) for all four plaque sizes, indicating dose reduction by COMS plaque compared with homogeneous assumption. The dose ratio (film/PS Hetero) values were close to unity, indicating the PS Hetero calculations agree with those from the film study. Conclusions: Substantial heterogeneity effect on the {sup 125}I dose distributions in an eye phantom for COMS plaques was verified using radiochromic EBT film dosimetry. The calculated doses for uniformly loaded plaques using PS with heterogeneity correction option enabled were corroborated by the EBT film measurement data. Radiochromic EBT film dosimetry is feasible in measuring absolute dose distributions in eye phantom for COMS eye plaques loaded with single or multiple {sup 125}I seeds. Plaque Simulator is a viable tool for the calculation of dose distributions if one understands its limitations and uses the proper heterogeneity correction feature.« less

Modeling the burnout of solid polydisperse fuel under the conditions of external heat transfer

NASA Astrophysics Data System (ADS)

Skorik, I. A.; Goldobin, Yu. M.; Tolmachev, E. M.; Gal'perin, L. G.

2013-11-01

A self-similar burnout mode of solid polydisperse fuel is considered taking into consideration heat transfer between fuel particles, gases, and combustion chamber walls. A polydisperse composition of fuel is taken into account by introducing particle distribution functions by radiuses obtained for the kinetic and diffusion combustion modes. Equations for calculating the temperatures of particles and gases are presented, which are written for particles average with respect to their distribution functions by radiuses taking into account the fuel burnout ratio. The proposed equations take into consideration the influence of fuel composition, air excess factor, and gas recirculation ratio. Calculated graphs depicting the variation of particle and gas temperatures, and the fuel burnout ratio are presented for an anthracite-fired boiler.

Mean-field approximation for spacing distribution functions in classical systems.

PubMed

González, Diego Luis; Pimpinelli, Alberto; Einstein, T L

2012-01-01

We propose a mean-field method to calculate approximately the spacing distribution functions p((n))(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p((n))(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed. © 2012 American Physical Society

Time Dependent Density Functional Theory Calculations of Large Compact PAH Cations: Implications for the Diffuse Interstellar Bands

NASA Technical Reports Server (NTRS)

Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Gordon-Head, Martin; Kwak, Dochan (Technical Monitor)

2002-01-01

We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

DFT Study of Small Gold Clusters, Au n (2≤ n ≤ 6): Stability and Charge Distribution Using M08-SO Functional

NASA Astrophysics Data System (ADS)

Carvalho, F. S.; Braga, J. P.

2018-05-01

We have investigated the more stable structures for small gold clusters, Aun (2≤ n ≤ 6), using the density functional theory method. Two functionals used in the literature, the well-known B3LYP and M06-L, were compared with the one that has not been used for this system yet, M08-SO, and the results for dimer were compared with experimental data. It was found that M08-SO gives the best results for the effective core potential and basis set tested. Therefore, the functional M08-SO was used for other structures. The planar geometries were found to have the lowest energies. After the geometry optimization, Mulliken populational analysis (MPA) and natural populational analysis (NPA) were carried out and the results for charge distribution in gold trimer and tetramer were compared with data found in literature. The MPA calculation does not give results in agreement with the literature. On the other hand, the NPA calculation gives coherent data. The results showed that the charge distribution will not always predict the more favorable site of interaction.

Calculation of momentum distribution function of a non-thermal fermionic dark matter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Anirban; Gupta, Aritra, E-mail: anirbanbiswas@hri.res.in, E-mail: aritra@hri.res.in

The most widely studied scenario in dark matter phenomenology is the thermal WIMP scenario. Inspite of numerous efforts to detect WIMP, till now we have no direct evidence for it. A possible explanation for this non-observation of dark matter could be because of its very feeble interaction strength and hence, failing to thermalise with the rest of the cosmic soup. In other words, the dark matter might be of non-thermal origin where the relic density is obtained by the so-called freeze-in mechanism. Furthermore, if this non-thermal dark matter is itself produced substantially from the decay of another non-thermal mother particle,more » then their distribution functions may differ in both size and shape from the usual equilibrium distribution function. In this work, we have studied such a non-thermal (fermionic) dark matter scenario in the light of a new type of U(1){sub B−L} model. The U(1){sub B−L} model is interesting, since, besides being anomaly free, it can give rise to neutrino mass by Type II see-saw mechanism. Moreover, as we will show, it can accommodate a non-thermal fermionic dark matter as well. Starting from the collision terms, we have calculated the momentum distribution function for the dark matter by solving a coupled system of Boltzmann equations. We then used it to calculate the final relic abundance, as well as other relevant physical quantities. We have also compared our result with that obtained from solving the usual Boltzmann (or rate) equations directly in terms of comoving number density, Y . Our findings suggest that the latter approximation is valid only in cases where the system under study is close to equilibrium, and hence should be used with caution.« less

Calculation of momentum distribution function of a non-thermal fermionic dark matter

NASA Astrophysics Data System (ADS)

Biswas, Anirban; Gupta, Aritra

2017-03-01

The most widely studied scenario in dark matter phenomenology is the thermal WIMP scenario. Inspite of numerous efforts to detect WIMP, till now we have no direct evidence for it. A possible explanation for this non-observation of dark matter could be because of its very feeble interaction strength and hence, failing to thermalise with the rest of the cosmic soup. In other words, the dark matter might be of non-thermal origin where the relic density is obtained by the so-called freeze-in mechanism. Furthermore, if this non-thermal dark matter is itself produced substantially from the decay of another non-thermal mother particle, then their distribution functions may differ in both size and shape from the usual equilibrium distribution function. In this work, we have studied such a non-thermal (fermionic) dark matter scenario in the light of a new type of U(1)B-L model. The U(1)B-L model is interesting, since, besides being anomaly free, it can give rise to neutrino mass by Type II see-saw mechanism. Moreover, as we will show, it can accommodate a non-thermal fermionic dark matter as well. Starting from the collision terms, we have calculated the momentum distribution function for the dark matter by solving a coupled system of Boltzmann equations. We then used it to calculate the final relic abundance, as well as other relevant physical quantities. We have also compared our result with that obtained from solving the usual Boltzmann (or rate) equations directly in terms of comoving number density, Y. Our findings suggest that the latter approximation is valid only in cases where the system under study is close to equilibrium, and hence should be used with caution.

Determination of the temperature distribution in a minichannel using ANSYS CFX and a procedure based on the Trefftz functions

NASA Astrophysics Data System (ADS)

Maciejewska, Beata; Błasiak, Sławomir; Piasecka, Magdalena

This work discusses the mathematical model for laminar-flow heat transfer in a minichannel. The boundary conditions in the form of temperature distributions on the outer sides of the channel walls were determined from experimental data. The data were collected from the experimental stand the essential part of which is a vertical minichannel 1.7 mm deep, 16 mm wide and 180 mm long, asymmetrically heated by a Haynes-230 alloy plate. Infrared thermography allowed determining temperature changes on the outer side of the minichannel walls. The problem was analysed numerically through either ANSYS CFX software or special calculation procedures based on the Finite Element Method and Trefftz functions in the thermal boundary layer. The Trefftz functions were used to construct the basis functions. Solutions to the governing differential equations were approximated with a linear combination of Trefftz-type basis functions. Unknown coefficients of the linear combination were calculated by minimising the functional. The results of the comparative analysis were represented in a graphical form and discussed.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

CUMPOIS- CUMULATIVE POISSON DISTRIBUTION PROGRAM

NASA Technical Reports Server (NTRS)

Bowerman, P. N.

1994-01-01

The Cumulative Poisson distribution program, CUMPOIS, is one of two programs which make calculations involving cumulative poisson distributions. Both programs, CUMPOIS (NPO-17714) and NEWTPOIS (NPO-17715), can be used independently of one another. CUMPOIS determines the approximate cumulative binomial distribution, evaluates the cumulative distribution function (cdf) for gamma distributions with integer shape parameters, and evaluates the cdf for chi-square distributions with even degrees of freedom. It can be used by statisticians and others concerned with probabilities of independent events occurring over specific units of time, area, or volume. CUMPOIS calculates the probability that n or less events (ie. cumulative) will occur within any unit when the expected number of events is given as lambda. Normally, this probability is calculated by a direct summation, from i=0 to n, of terms involving the exponential function, lambda, and inverse factorials. This approach, however, eventually fails due to underflow for sufficiently large values of n. Additionally, when the exponential term is moved outside of the summation for simplification purposes, there is a risk that the terms remaining within the summation, and the summation itself, will overflow for certain values of i and lambda. CUMPOIS eliminates these possibilities by multiplying an additional exponential factor into the summation terms and the partial sum whenever overflow/underflow situations threaten. The reciprocal of this term is then multiplied into the completed sum giving the cumulative probability. The CUMPOIS program is written in C. It was developed on an IBM AT with a numeric co-processor using Microsoft C 5.0. Because the source code is written using standard C structures and functions, it should compile correctly on most C compilers. The program format is interactive, accepting lambda and n as inputs. It has been implemented under DOS 3.2 and has a memory requirement of 26K. CUMPOIS was developed in 1988.

Fast GPU-based Monte Carlo simulations for LDR prostate brachytherapy.

PubMed

Bonenfant, Éric; Magnoux, Vincent; Hissoiny, Sami; Ozell, Benoît; Beaulieu, Luc; Després, Philippe

2015-07-07

The aim of this study was to evaluate the potential of bGPUMCD, a Monte Carlo algorithm executed on Graphics Processing Units (GPUs), for fast dose calculations in permanent prostate implant dosimetry. It also aimed to validate a low dose rate brachytherapy source in terms of TG-43 metrics and to use this source to compute dose distributions for permanent prostate implant in very short times. The physics of bGPUMCD was reviewed and extended to include Rayleigh scattering and fluorescence from photoelectric interactions for all materials involved. The radial and anisotropy functions were obtained for the Nucletron SelectSeed in TG-43 conditions. These functions were compared to those found in the MD Anderson Imaging and Radiation Oncology Core brachytherapy source registry which are considered the TG-43 reference values. After appropriate calibration of the source, permanent prostate implant dose distributions were calculated for four patients and compared to an already validated Geant4 algorithm. The radial function calculated from bGPUMCD showed excellent agreement (differences within 1.3%) with TG-43 accepted values. The anisotropy functions at r = 1 cm and r = 4 cm were within 2% of TG-43 values for angles over 17.5°. For permanent prostate implants, Monte Carlo-based dose distributions with a statistical uncertainty of 1% or less for the target volume were obtained in 30 s or less for 1 × 1 × 1 mm(3) calculation grids. Dosimetric indices were very similar (within 2.7%) to those obtained with a validated, independent Monte Carlo code (Geant4) performing the calculations for the same cases in a much longer time (tens of minutes to more than a hour). bGPUMCD is a promising code that lets envision the use of Monte Carlo techniques in a clinical environment, with sub-minute execution times on a standard workstation. Future work will explore the use of this code with an inverse planning method to provide a complete Monte Carlo-based planning solution.

Fast GPU-based Monte Carlo simulations for LDR prostate brachytherapy

NASA Astrophysics Data System (ADS)

Bonenfant, Éric; Magnoux, Vincent; Hissoiny, Sami; Ozell, Benoît; Beaulieu, Luc; Després, Philippe

2015-07-01

The aim of this study was to evaluate the potential of bGPUMCD, a Monte Carlo algorithm executed on Graphics Processing Units (GPUs), for fast dose calculations in permanent prostate implant dosimetry. It also aimed to validate a low dose rate brachytherapy source in terms of TG-43 metrics and to use this source to compute dose distributions for permanent prostate implant in very short times. The physics of bGPUMCD was reviewed and extended to include Rayleigh scattering and fluorescence from photoelectric interactions for all materials involved. The radial and anisotropy functions were obtained for the Nucletron SelectSeed in TG-43 conditions. These functions were compared to those found in the MD Anderson Imaging and Radiation Oncology Core brachytherapy source registry which are considered the TG-43 reference values. After appropriate calibration of the source, permanent prostate implant dose distributions were calculated for four patients and compared to an already validated Geant4 algorithm. The radial function calculated from bGPUMCD showed excellent agreement (differences within 1.3%) with TG-43 accepted values. The anisotropy functions at r = 1 cm and r = 4 cm were within 2% of TG-43 values for angles over 17.5°. For permanent prostate implants, Monte Carlo-based dose distributions with a statistical uncertainty of 1% or less for the target volume were obtained in 30 s or less for 1 × 1 × 1 mm3 calculation grids. Dosimetric indices were very similar (within 2.7%) to those obtained with a validated, independent Monte Carlo code (Geant4) performing the calculations for the same cases in a much longer time (tens of minutes to more than a hour). bGPUMCD is a promising code that lets envision the use of Monte Carlo techniques in a clinical environment, with sub-minute execution times on a standard workstation. Future work will explore the use of this code with an inverse planning method to provide a complete Monte Carlo-based planning solution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosales-Zarate, Laura E. C.; Drummond, P. D.

We calculate the quantum Renyi entropy in a phase-space representation for either fermions or bosons. This can also be used to calculate purity and fidelity, or the entanglement between two systems. We show that it is possible to calculate the entropy from sampled phase-space distributions in normally ordered representations, although this is not possible for all quantum states. We give an example of the use of this method in an exactly soluble thermal case. The quantum entropy cannot be calculated at all using sampling methods in classical symmetric (Wigner) or antinormally ordered (Husimi) phase spaces, due to inner-product divergences. Themore » preferred method is to use generalized Gaussian phase-space methods, which utilize a distribution over stochastic Green's functions. We illustrate this approach by calculating the reduced entropy and entanglement of bosonic or fermionic modes coupled to a time-evolving, non-Markovian reservoir.« less

First-Principles Momentum Dependent Local Ansatz Approach to the Momentum Distribution Function in Iron-Group Transition Metals

NASA Astrophysics Data System (ADS)

Kakehashi, Yoshiro; Chandra, Sumal

2017-03-01

The momentum distribution function (MDF) bands of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz wavefunction method. It is found that the MDF for d electrons show a strong momentum dependence and a large deviation from the Fermi-Dirac distribution function along high-symmetry lines of the first Brillouin zone, while the sp electrons behave as independent electrons. In particular, the deviation in bcc Fe (fcc Ni) is shown to be enhanced by the narrow eg (t2g) bands with flat dispersion in the vicinity of the Fermi level. Mass enhancement factors (MEF) calculated from the jump on the Fermi surface are also shown to be momentum dependent. Large mass enhancements of Mn and Fe are found to be caused by spin fluctuations due to d electrons, while that for Ni is mainly caused by charge fluctuations. Calculated MEF are consistent with electronic specific heat data as well as recent angle resolved photoemission spectroscopy data.

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2015-02-01

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule.

Distribution coefficients of rare earth ions in cubic zirconium dioxide

NASA Astrophysics Data System (ADS)

Romer, H.; Luther, K.-D.; Assmus, W.

1994-08-01

Cubic zirconium dioxide crystals are grown with the skull melting technique. The effective distribution coefficients for Nd(exp 3+), Sm(exp 3+) and Er(sup 3+) as dopants are determined experimentally as a function of the crystal growth velocity. With the Burton-Prim-Slichter theory, the equilibrium distribution coefficients can be calculated. The distribution coefficients of all other trivalent rare earth ions can be estimated by applying the correlation towards the ionic radii.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

NASA Astrophysics Data System (ADS)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.

Some rules for polydimensional squeezing

NASA Technical Reports Server (NTRS)

Manko, Vladimir I.

1994-01-01

The review of the following results is presented: For mixed state light of N-mode electromagnetic field described by Wigner function which has generic Gaussian form, the photon distribution function is obtained and expressed explicitly in terms of Hermite polynomials of 2N-variables. The momenta of this distribution are calculated and expressed as functions of matrix invariants of the dispersion matrix. The role of new uncertainty relation depending on photon state mixing parameter is elucidated. New sum rules for Hermite polynomials of several variables are found. The photon statistics of polymode even and odd coherent light and squeezed polymode Schroedinger cat light is given explicitly. Photon distribution for polymode squeezed number states expressed in terms of multivariable Hermite polynomials is discussed.

Electron distribution function in a plasma generated by fission fragments

NASA Technical Reports Server (NTRS)

Hassan, H. A.; Deese, J. E.

1976-01-01

A Boltzmann equation formulation is presented for the determination of the electron distribution function in a plasma generated by fission fragments. The formulation takes into consideration ambipolar diffusion, elastic and inelastic collisions, recombination and ionization, and allows for the fact that the primary electrons are not monoenergetic. Calculations for He in a tube coated with fissionable material shows that, over a wide pressure and neutron flux range, the distribution function is non-Maxwellian, but the electrons are essentially thermal. Moreover, about a third of the energy of the primary electrons is transferred into the inelastic levels of He. This fraction of energy transfer is almost independent of pressure and neutron flux.

On the use of the noncentral chi-square density function for the distribution of helicopter spectral estimates

NASA Technical Reports Server (NTRS)

Garber, Donald P.

1993-01-01

A probability density function for the variability of ensemble averaged spectral estimates from helicopter acoustic signals in Gaussian background noise was evaluated. Numerical methods for calculating the density function and for determining confidence limits were explored. Density functions were predicted for both synthesized and experimental data and compared with observed spectral estimate variability.

The Radial Distribution Function (RDF) of Amorphous Selenium Obtained through the Vacuum Evaporator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guda, Bardhyl; Dede, Marie

2010-01-21

After the amorphous selenium obtained through the vacuum evaporator, the relevant diffraction intensity is taken and its processing is made. Further on the interferential function is calculated and the radial density function is defined. For determining these functions are used two methods, which were compared with each other and finally are received results for amorphous selenium RDF.

Discontinuous model with semi analytical sheath interface for radio frequency plasma

NASA Astrophysics Data System (ADS)

Miyashita, Masaru

2016-09-01

Sumitomo Heavy Industries, Ltd. provide many products utilizing plasma. In this study, we focus on the Radio Frequency (RF) plasma source by interior antenna. The plasma source is expected to be high density and low metal contamination. However, the sputtering the antenna cover by high energy ion from sheath voltage still have been problematic. We have developed the new model which can calculate sheath voltage wave form in the RF plasma source for realistic calculation time. This model is discontinuous that electronic fluid equation in plasma connect to usual passion equation in antenna cover and chamber with semi analytical sheath interface. We estimate the sputtering distribution based on calculated sheath voltage waveform by this model, sputtering yield and ion energy distribution function (IEDF) model. The estimated sputtering distribution reproduce the tendency of experimental results.

Calculating the n-point correlation function with general and efficient python code

NASA Astrophysics Data System (ADS)

Genier, Fred; Bellis, Matthew

2018-01-01

There are multiple approaches to understanding the evolution of large-scale structure in our universe and with it the role of baryonic matter, dark matter, and dark energy at different points in history. One approach is to calculate the n-point correlation function estimator for galaxy distributions, sometimes choosing a particular type of galaxy, such as luminous red galaxies. The standard way to calculate these estimators is with pair counts (for the 2-point correlation function) and with triplet counts (for the 3-point correlation function). These are O(n2) and O(n3) problems, respectively and with the number of galaxies that will be characterized in future surveys, having efficient and general code will be of increasing importance. Here we show a proof-of-principle approach to the 2-point correlation function that relies on pre-calculating galaxy locations in coarse “voxels”, thereby reducing the total number of necessary calculations. The code is written in python, making it easily accessible and extensible and is open-sourced to the community. Basic results and performance tests using SDSS/BOSS data will be shown and we discuss the application of this approach to the 3-point correlation function.

Parameter estimation techniques based on optimizing goodness-of-fit statistics for structural reliability

NASA Technical Reports Server (NTRS)

Starlinger, Alois; Duffy, Stephen F.; Palko, Joseph L.

1993-01-01

New methods are presented that utilize the optimization of goodness-of-fit statistics in order to estimate Weibull parameters from failure data. It is assumed that the underlying population is characterized by a three-parameter Weibull distribution. Goodness-of-fit tests are based on the empirical distribution function (EDF). The EDF is a step function, calculated using failure data, and represents an approximation of the cumulative distribution function for the underlying population. Statistics (such as the Kolmogorov-Smirnov statistic and the Anderson-Darling statistic) measure the discrepancy between the EDF and the cumulative distribution function (CDF). These statistics are minimized with respect to the three Weibull parameters. Due to nonlinearities encountered in the minimization process, Powell's numerical optimization procedure is applied to obtain the optimum value of the EDF. Numerical examples show the applicability of these new estimation methods. The results are compared to the estimates obtained with Cooper's nonlinear regression algorithm.

Molecular dynamics test of the Brownian description of Na(+) motion in water

NASA Technical Reports Server (NTRS)

Wilson, M. A.; Pohorille, A.; Pratt, L. R.

1985-01-01

The present paper provides the results of molecular dynamics calculations on a Na(+) ion in aqueous solution. Attention is given to the sodium-oxygen and sodium-hydrogen radial distribution functions, the velocity autocorrelation function for the Na(+) ion, the autocorrelation function of the force on the stationary ion, and the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dyanmics in solution. It is pointed out that the presented calculations provide accurate data for testing theories of ion dynamics in solution. The conducted tests show that it is feasible to calculate Brownian friction constants for ions in aqueous solutions. It is found that for Na(+) under the considered conditions the Brownian mobility is in error by only 60 percent.

Density functional theory calculations for the band gap and formation energy of Pr4-xCaxSi12O3+xN18-x; a highly disordered compound with low symmetry and a large cell size.

PubMed

Hong, Sung Un; Singh, Satendra Pal; Pyo, Myoungho; Park, Woon Bae; Sohn, Kee-Sun

2017-06-28

A novel oxynitride compound, Pr 4-x Ca x Si 12 O 3+x N 18-x , synthesized using a solid-state route has been characterized as a monoclinic structure in the C2 space group using Rietveld refinement on synchrotron powder X-ray diffraction data. The crystal structure of this compound was disordered due to the random distribution of Ca/Pr and N/O ions at various Wyckoff sites. A pragmatic approach for an ab initio calculation based on density function theory (DFT) for this disordered compound has been implemented to calculate an acceptable value of the band gap and formation energy. In general, for the DFT calculation of a disordered compound, a sufficiently large super cell and infinite variety of ensemble configurations is adopted to simulate the random distribution of ions; however, such an approach is time consuming and cost ineffective. Even a single unit cell model gave rise to 43 008 independent configurations as an input model for the DFT calculations. Since it was nearly impossible to calculate the formation energy and the band gap energy for all 43 008 configurations, an elitist non-dominated sorting genetic algorithm (NSGA-II) was employed to find the plausible configurations. In the NSGA-II, all 43 008 configurations were mathematically treated as genomes and the calculated band gap and the formation energy as the objective (fitness) function. Generalized gradient approximation (GGA) was first employed in the preliminary screening using NSGA-II, and thereafter a hybrid functional calculation (HSE06) was executed only for the most plausible GGA-relaxed configurations with lower formation and higher band gap energies. The final band gap energy (3.62 eV) obtained after averaging over the selected configurations, resembles closely the experimental band gap value (4.11 eV).

WASP (Write a Scientific Paper) using Excel - 7: The t-distribution.

PubMed

Grech, Victor

2018-03-01

The calculation of descriptive statistics after data collection provides researchers with an overview of the shape and nature of their datasets, along with basic descriptors, and may help identify true or incorrect outlier values. This exercise should always precede inferential statistics, when possible. This paper provides some pointers for doing so in Microsoft Excel, both statically and dynamically, with Excel's functions, including the calculation of standard deviation and variance and the relevance of the t-distribution. Copyright © 2018 Elsevier B.V. All rights reserved.

A computer model of molecular arrangement in a n-paraffinic liquid

NASA Astrophysics Data System (ADS)

Vacatello, Michele; Avitabile, Gustavo; Corradini, Paolo; Tuzi, Angela

1980-07-01

A computer model of a bulk liquid polymer was built to investigate the problem of local order. The model is made of C30 n-alkane molecules; it is not a lattice model, but it allows for a continuous variability of torsion angles and interchain distances, subject to realistic intra- and intermolecular potentials. Experimental x-ray scattering curves and radial distribution functions are well reproduced. Calculated properties like end-to-end distances, distribution of torsion angles, radial distribution functions, and chain direction correlation parameters, all indicate a random coil conformation and no tendency to form bundles of parallel chains.

Plato: A localised orbital based density functional theory code

NASA Astrophysics Data System (ADS)

Kenny, S. D.; Horsfield, A. P.

2009-12-01

The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation. Program summaryProgram title: Plato Catalogue identifier: AEFC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 219 974 No. of bytes in distributed program, including test data, etc.: 1 821 493 Distribution format: tar.gz Programming language: C/MPI and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux and Mac OS X Has the code been vectorised or parallelised?: Yes, up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Nature of problem: Density functional theory study of electronic structure and total energies of molecules, crystals and surfaces. Solution method: Localised orbital based density functional theory. Restrictions: Tight-binding and density functional theory only, no exact exchange. Unusual features: Both atom centred and uniform meshes available. Can deal with arbitrary angular momenta for orbitals, whilst still retaining Slater-Koster tables for accuracy. Running time: Test cases will run in a few minutes, large calculations may run for several days.

The WFIRST Galaxy Survey Exposure Time Calculator

NASA Technical Reports Server (NTRS)

Hirata, Christopher M.; Gehrels, Neil; Kneib, Jean-Paul; Kruk, Jeffrey; Rhodes, Jason; Wang, Yun; Zoubian, Julien

2013-01-01

This document describes the exposure time calculator for the Wide-Field Infrared Survey Telescope (WFIRST) high-latitude survey. The calculator works in both imaging and spectroscopic modes. In addition to the standard ETC functions (e.g. background and SN determination), the calculator integrates over the galaxy population and forecasts the density and redshift distribution of galaxy shapes usable for weak lensing (in imaging mode) and the detected emission lines (in spectroscopic mode). The source code is made available for public use.

The electronic structures and work functions of (100) surface of typical binary and doped REB6 single crystals

NASA Astrophysics Data System (ADS)

Liu, Hongliang; Zhang, Xin; Xiao, Yixin; Zhang, Jiuxing

2018-03-01

The density function theory been used to calculate the electronic structures of binary and doped rare earth hexaborides (REB6), which exhibits the large density of states (DOS) near Fermi level. The d orbital elections of RE element contribute the electronic states of election emission near the Fermi level, which imply that the REB6 (RE = La, Ce, Gd) with wide distribution of high density d orbital electrons could provide a lower work function and excellent emission properties. Doping RE elements into binary REB6 can adjust DOS and the position of the Fermi energy level. The calculated work functions of considered REB6 (100) surface show that the REB6 (RE = La, Ce, Gd) have lower work function and doping RE elements with active d orbital electrons can significantly reduce work function of binary REB6. The thermionic emission test results are basically accordant with the calculated value, proving the first principles calculation could provide a good theoretical guidance for the study of electron emission properties of REB6.

Utilization of the Boltzmann tail of TED for the calculation of the ``absolute'' work function and local field strength in FEM

NASA Astrophysics Data System (ADS)

Wysocki, J. K.

1984-02-01

The idea of Young and Clark of independent evaluation of the work function φ and electric field strength F in FEM [R.D. Young and H.E. Clark, Phys. Rev. Letters 17 (1966) 351] has been extended to the energy region above the Fermi level. The estimation of slowly varying elliptic functions, necessary to compute φ and F, using only experimental data is presented. Calculations for the W(111) plane using the field electron energy distribution and the integral field-emission current dependence on retarding voltage have been performed.

Continuum-kinetic approach to sheath simulations

NASA Astrophysics Data System (ADS)

Cagas, Petr; Hakim, Ammar; Srinivasan, Bhuvana

2016-10-01

Simulations of sheaths are performed using a novel continuum-kinetic model with collisions including ionization/recombination. A discontinuous Galerkin method is used to directly solve the Boltzmann-Poisson system to obtain a particle distribution function. Direct discretization of the distribution function has advantages of being noise-free compared to particle-in-cell methods. The distribution function, which is available at each node of the configuration space, can be readily used to calculate the collision integrals in order to get ionization and recombination operators. Analytical models are used to obtain the cross-sections as a function of energy. Results will be presented incorporating surface physics with a classical sheath in Hall thruster-relevant geometry. This work was sponsored by the Air Force Office of Scientific Research under Grant Number FA9550-15-1-0193.

Hydration water and bulk water in proteins have distinct properties in radial distributions calculated from 105 atomic resolution crystal structures.

PubMed

Chen, Xianfeng; Weber, Irene; Harrison, Robert W

2008-09-25

Water plays a critical role in the structure and function of proteins, although the experimental properties of water around protein structures are not well understood. The water can be classified by the separation from the protein surface into bulk water and hydration water. Hydration water interacts closely with the protein and contributes to protein folding, stability, and dynamics, as well as interacting with the bulk water. Water potential functions are often parametrized to fit bulk water properties because of the limited experimental data for hydration water. Therefore, the structural and energetic properties of the hydration water were assessed for 105 atomic resolution (

Measurement and application of bidirectional reflectance distribution function

NASA Astrophysics Data System (ADS)

Liao, Fei; Li, Lin; Lu, Chengwen

2016-10-01

When a beam of light with certain intensity and distribution reaches the surface of a material, the distribution of the diffused light is related to the incident angle, the receiving angle, the wavelength of the light and the types of the material. Bidirectional Reflectance Distribution Function (BRDF) is a method to describe this distribution. For an optical system, the optical and mechanical materials' BRDF are unique, and if we want to calculate stray light of the system we should know the correct BRDF data of the whole materials. There are fundamental significances in the area of space remote sensor where BRDF is needed in the precise radiation calibration. It is also important in the military field where BRDF can be used in the object identification and target tracking, etc. In this paper, 11 kinds of aerospace materials' BRDF are measured and more than 310,000 groups of BRDF data are achieved , and also a BRDF database is established in China for the first time. With the BRDF data of the database, we can create the detector model, build the stray light radiation surface model in the stray light analysis software. In this way, the stray radiation on the detector can be calculated correctly.

Element enrichment factor calculation using grain-size distribution and functional data regression.

PubMed

Sierra, C; Ordóñez, C; Saavedra, A; Gallego, J R

2015-01-01

In environmental geochemistry studies it is common practice to normalize element concentrations in order to remove the effect of grain size. Linear regression with respect to a particular grain size or conservative element is a widely used method of normalization. In this paper, the utility of functional linear regression, in which the grain-size curve is the independent variable and the concentration of pollutant the dependent variable, is analyzed and applied to detrital sediment. After implementing functional linear regression and classical linear regression models to normalize and calculate enrichment factors, we concluded that the former regression technique has some advantages over the latter. First, functional linear regression directly considers the grain-size distribution of the samples as the explanatory variable. Second, as the regression coefficients are not constant values but functions depending on the grain size, it is easier to comprehend the relationship between grain size and pollutant concentration. Third, regularization can be introduced into the model in order to establish equilibrium between reliability of the data and smoothness of the solutions. Copyright © 2014 Elsevier Ltd. All rights reserved.

Wigner distribution function and entropy of the damped harmonic oscillator within the theory of the open quantum systems

NASA Technical Reports Server (NTRS)

Isar, Aurelian

1995-01-01

The harmonic oscillator with dissipation is studied within the framework of the Lindblad theory for open quantum systems. By using the Wang-Uhlenbeck method, the Fokker-Planck equation, obtained from the master equation for the density operator, is solved for the Wigner distribution function, subject to either the Gaussian type or the delta-function type of initial conditions. The obtained Wigner functions are two-dimensional Gaussians with different widths. Then a closed expression for the density operator is extracted. The entropy of the system is subsequently calculated and its temporal behavior shows that this quantity relaxes to its equilibrium value.

Electron-beam-charged dielectrics: Internal charge distribution

NASA Technical Reports Server (NTRS)

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 Time-Dependent Wavelet Spectrum of HH 1 and 2

NASA Astrophysics Data System (ADS)

Raga, A. C.; Reipurth, B.; Esquivel, A.; González-Gómez, D.; Riera, A.

2018-04-01

We have calculated the wavelet spectra of four epochs (spanning ≍20 yr) of Hα and [S II] HST images of HH 1 and 2. From these spectra we calculated the distribution functions of the (angular) radii of the emission structures. We found that the size distributions have maxima (corresponding to the characteristic sizes of the observed structures) with radii that are logarithmically spaced with factors of ≍2→3 between the successive peaks. The positions of these peaks generally showed small shifts towards larger sizes as a function of time. This result indicates that the structures of HH 1 and 2 have a general expansion (seen at all scales), and/or are the result of a sequence of merging events resulting in the formation of knots with larger characteristic sizes.

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

NASA Astrophysics Data System (ADS)

Zheng, Jingjing; Mielke, Steven L.; Clarkson, Kenneth L.; Truhlar, Donald G.

2012-08-01

We present a Fortran program package, MSTor, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsional motions by the recently proposed MS-T method. This method interpolates between the local harmonic approximation in the low-temperature limit, and the limit of free internal rotation of all torsions at high temperature. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes six utility codes that can be used as stand-alone programs to calculate reduced moment of inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomains defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Catalogue identifier: AEMF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 77 434 No. of bytes in distributed program, including test data, etc.: 3 264 737 Distribution format: tar.gz Programming language: Fortran 90, C, and Perl Computer: Itasca (HP Linux cluster, each node has two-socket, quad-core 2.8 GHz Intel Xeon X5560 “Nehalem EP” processors), Calhoun (SGI Altix XE 1300 cluster, each node containing two quad-core 2.66 GHz Intel Xeon “Clovertown”-class processors sharing 16 GB of main memory), Koronis (Altix UV 1000 server with 190 6-core Intel Xeon X7542 “Westmere” processors at 2.66 GHz), Elmo (Sun Fire X4600 Linux cluster with AMD Opteron cores), and Mac Pro (two 2.8 GHz Quad-core Intel Xeon processors) Operating system: Linux/Unix/Mac OS RAM: 2 Mbytes Classification: 16.3, 16.12, 23 Nature of problem: Calculation of the partition functions and thermodynamic functions (standard-state energy, enthalpy, entropy, and free energy as functions of temperatures) of complex molecules involving multiple torsional motions. Solution method: The multi-structural approximation with torsional anharmonicity (MS-T). The program also provides results for the multi-structural local harmonic approximation [1]. Restrictions: There is no limit on the number of torsions that can be included in either the Voronoi calculation or the full MS-T calculation. In practice, the range of problems that can be addressed with the present method consists of all multi-torsional problems for which one can afford to calculate all the conformations and their frequencies. Unusual features: The method can be applied to transition states as well as stable molecules. The program package also includes the hull program for the calculation of Voronoi volumes and six utility codes that can be used as stand-alone programs to calculate reduced moment-of-inertia matrices by the method of Kilpatrick and Pitzer, to generate conformational structures, to calculate, either analytically or by Monte Carlo sampling, volumes for torsional subdomain defined by Voronoi tessellation of the conformational subspace, to generate template input files, and to calculate one-dimensional torsional partition functions using the torsional eigenvalue summation method. Additional comments: The program package includes a manual, installation script, and input and output files for a test suite. Running time: There are 24 test runs. The running time of the test runs on a single processor of the Itasca computer is less than 2 seconds. J. Zheng, T. Yu, E. Papajak, I.M. Alecu, S.L. Mielke, D.G. Truhlar, Practical methods for including torsional anharmonicity in thermochemical calculations of complex molecules: The internal-coordinate multi-structural approximation, Phys. Chem. Chem. Phys. 13 (2011) 10885-10907.

Pion and kaon valence-quark parton quasidistributions

NASA Astrophysics Data System (ADS)

Xu, Shu-Sheng; Chang, Lei; Roberts, Craig D.; Zong, Hong-Shi

2018-05-01

Algebraic Ansätze for the Poincaré-covariant Bethe-Salpeter wave functions of the pion and kaon are used to calculate their light-front wave functions, parton distribution amplitudes, parton quasidistribution amplitudes, valence parton distribution functions, and parton quasidistribution functions (PqDFs). The light-front wave functions are broad, concave functions, and the scale of flavor-symmetry violation in the kaon is roughly 15%, being set by the ratio of emergent masses in the s - and u -quark sectors. Parton quasidistribution amplitudes computed with longitudinal momentum Pz=1.75 GeV provide a semiquantitatively accurate representation of the objective parton distribution amplitude, but even with Pz=3 GeV , they cannot provide information about this amplitude's end point behavior. On the valence-quark domain, similar outcomes characterize PqDFs. In this connection, however, the ratio of kaon-to-pion u -quark PqDFs is found to provide a good approximation to the true parton distribution function ratio on 0.4 ≲x ≲0.8 , suggesting that with existing resources computations of ratios of parton quasidistributions can yield results that support empirical comparison.

A Density Functional for Liquid 3He Based on the Aziz Potential

NASA Astrophysics Data System (ADS)

Barranco, M.; Hernández, E. S.; Mayol, R.; Navarro, J.; Pi, M.; Szybisz, L.

2006-09-01

We propose a new class of density functionals for liquid 3He based on the Aziz helium-helium interaction screened at short distances by the microscopically calculated two-body distribution function g(r). Our aim is to reduce to a minumum the unavoidable phenomenological ingredients inherent to any density functional approach. Results for the homogeneous liquid and droplets are presented and discussed.

Validation of MCDS by comparison of predicted with experimental velocity distribution functions in rarefied normal shocks

NASA Technical Reports Server (NTRS)

Pham-Van-diep, Gerald C.; Erwin, Daniel A.

1989-01-01

Velocity distribution functions in normal shock waves in argon and helium are calculated using Monte Carlo direct simulation. These are compared with experimental results for argon at M = 7.18 and for helium at M = 1.59 and 20. For both argon and helium, the variable-hard-sphere (VHS) model is used for the elastic scattering cross section, with the velocity dependence derived from a viscosity-temperature power-law relationship in the way normally used by Bird (1976).

Analyzing spatial coherence using a single mobile field sensor.

PubMed

Fridman, Peter

2007-04-01

According to the Van Cittert-Zernike theorem, the intensity distribution of a spatially incoherent source and the mutual coherence function of the light impinging on two wave sensors are related. It is the comparable relationship using a single mobile sensor moving at a certain velocity relative to the source that is calculated in this paper. The auto-corelation function of the electric field at the sensor contains information about the intensity distribution. This expression could be employed in aperture synthesis.

A catalogue of normalized intensity functions and polarization from a cloud of particles with a size distribution of alpha to the minus 4th power

NASA Technical Reports Server (NTRS)

Craven, P. D.; Gary, G. A.

1972-01-01

The Mie theory of light scattering by spheres was used to calculate the scattered intensity functions resulting from single scattering in a polydispersed collection of spheres. The distribution used behaves according to the inverse fourth power law; graphs and tables for the angular dependence of the intensity and polarization for this law are given. The effects of the particle size range and the integration increment are investigated.

Influence of Transformation Plasticity on the Distribution of Internal Stress in Three Water-Quenched Cylinders

NASA Astrophysics Data System (ADS)

Liu, Yu; Qin, Shengwei; Zhang, Jiazhi; Wang, Ying; Rong, Yonghua; Zuo, Xunwei; Chen, Nailu

2017-10-01

Based on the hardenability of three medium carbon steels, cylinders with the same 60-mm diameter and 240-mm length were designed for quenching in water to obtain microstructures, including a pearlite matrix (Chinese steel mark: 45), a bainite matrix (42CrMo), and a martensite matrix (40CrNiMo). Through the combination of normalized functions describing transformation plasticity (TP), the thermo-elasto-plastic constitutive equation was deduced. The results indicate that the finite element simulation (FES) of the internal stress distribution in the three kinds of hardenable steel cylinders based on the proposed exponent-modified (Ex-Modified) normalized function is more consistent with the X-ray diffraction (XRD) measurements than those based on the normalized functions proposed by Abrassart, Desalos, and Leblond, which is attributed to the fact that the Ex-Modified normalized function better describes the TP kinetics. In addition, there was no significant difference between the calculated and measured stress distributions, even though TP was taken into account for the 45 carbon steel; that is, TP can be ignored in FES. In contrast, in the 42CrMo and 40CrNiMo alloyed steels, the significant effect of TP on the residual stress distributions was demonstrated, meaning that TP must be included in the FES. The rationality of the preceding conclusions was analyzed. The complex quenching stress is a consequence of interactions between the thermal and phase transformation stresses. The separated calculations indicate that the three steels exhibit similar thermal stress distributions for the same water-quenching condition, but different phase transformation stresses between 45 carbon steel and alloyed steels, leading to different distributions of their axial and tangential stresses.

DIFFUSE AURORA ON GANYMEDE DRIVEN BY ELECTROSTATIC WAVES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singhal, R. P.; Tripathi, A. K.; Halder, S.

The role of electrostatic electron cyclotron harmonic (ECH) waves in producing diffuse auroral emission O i 1356 Å on Ganymede is investigated. Electron precipitation flux entering the atmosphere of Ganymede due to pitch-angle diffusion by ECH waves into the atmospheric loss-cone is calculated. The analytical yield spectrum approach for electron energy degradation in gases is used for calculating diffuse auroral intensities. It is found that calculated O i 1356 Å intensity resulting from the precipitation of magnetospheric electrons observed near Ganymede is insufficient to account for the observed diffuse auroral intensity. This is in agreement with estimates made in earliermore » works. Heating and acceleration of ambient electrons by ECH wave turbulence near the magnetic equator on the field line connecting Ganymede and Jupiter are considered. Two electron distribution functions are used to simulate the heating effect by ECH waves. Use of a Maxwellian distribution with temperature 100 eV can produce about 50–70 Rayleigh O i 1356 Å intensities, and the kappa distribution with characteristic energy 50 eV also gives rise to intensities with similar magnitude. Numerical experiments are performed to study the effect of ECH wave spectral intensity profile, ECH wave amplitude, and temperature/characteristic energy of electron distribution functions on the calculated diffuse auroral intensities. The proposed missions, joint NASA/ESA Jupiter Icy Moon Explorer and the present JUNO mission to Jupiter, would provide new data to constrain the ECH wave and other physical parameters near Ganymede. These should help confirm the findings of the present study.« less

Simulation of the Effects of Random Measurement Errors

ERIC Educational Resources Information Center

Kinsella, I. A.; Hannaidh, P. B. O.

1978-01-01

Describes a simulation method for measurement of errors that requires calculators and tables of random digits. Each student simulates the random behaviour of the component variables in the function and by combining the results of all students, the outline of the sampling distribution of the function can be obtained. (GA)

Momentum distribution functions in ensembles: the inequivalence of microcannonical and canonical ensembles in a finite ultracold system.

PubMed

Wang, Pei; Xianlong, Gao; Li, Haibin

2013-08-01

It is demonstrated in many thermodynamic textbooks that the equivalence of the different ensembles is achieved in the thermodynamic limit. In this present work we discuss the inequivalence of microcanonical and canonical ensembles in a finite ultracold system at low energies. We calculate the microcanonical momentum distribution function (MDF) in a system of identical fermions (bosons). We find that the microcanonical MDF deviates from the canonical one, which is the Fermi-Dirac (Bose-Einstein) function, in a finite system at low energies where the single-particle density of states and its inverse are finite.

Transmission of ˜ 10 keV electron beams through thin ceramic foils: Measurements and Monte Carlo simulations of electron energy distribution functions

NASA Astrophysics Data System (ADS)

Morozov, A.; Heindl, T.; Skrobol, C.; Wieser, J.; Krücken, R.; Ulrich, A.

2008-07-01

Electron beams with particle energy of ~10 keV were sent through 300 nm thick ceramic (Si3N4 + SiO2) foils and the resulting electron energy distribution functions were recorded using a retarding grid technique. The results are compared with Monte Carlo simulations performed with two publicly available packages, Geant4 and Casino v2.42. It is demonstrated that Geant4, unlike Casino, provides electron energy distribution functions very similar to the experimental distributions. Both simulation packages provide a quite precise average energy of transmitted electrons: we demonstrate that the maximum uncertainty of the calculated values of the average energy is 6% for Geant4 and 8% for Casino, taking into account all systematic uncertainties and the discrepancies in the experimental and simulated data.

Calculated occultation profiles of Io and the hot spots

NASA Technical Reports Server (NTRS)

Mcewen, A. S.; Soderblom, L. A.; Matson, D. L.; Johnson, T. V.; Lunine, J. I.

1986-01-01

Occultations of Io by other Galilean satellites in 1985 provide a means to locate volcanic hot spots and to model their temperatures. The expected time variations in the integral reflected and emitted radiation of the occultations are computed as a function of wavelength (visual to 8.7 microns). The best current ephemerides were used to calculate the geometry of each event as viewed from earth. Visual reflectances were modeled from global mosaics of Io. Thermal emission from the hot spots was calculated from Voyager 1 IRIS observations and, for regions unobserved by IRIS, from a model based on the distribution of low-albedo features. The occultations may help determine (1) the location and temperature distribution of Loki; (2) the source(s) of excess emission in the region from long 50 deg to 200 deg and (3) the distribution of small, high-temperature sources.

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study.

PubMed

Casanovas, Jordi; Zanuy, David; Alemán, Carlos

2017-04-12

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO 4 - has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs). Calculations on a one-dimensional periodic model with four explicit polymer repeat units and two ClO 4 - molecules indicate that the latter are separated as much as possible, with the salt structure and band gap obtained from such ClO 4 - distribution being in excellent agreement with those determined experimentally. On the other hand, DFT calculations on periodic models that include two chains indicate that neighboring PEDOT chains are shifted along the molecular axis by a half of the repeat unit length, with dopant ions intercalated between the polymer molecules acting as cement. In order to support these structural features, classical molecular dynamics (MD) simulations have been performed on a multiphasic system consisting of 69 explicit PEDOT chains anchored onto a steel surface, explicit ClO 4 - anions embedded in the polymer matrix, and an acetonitrile phase layer onto the polymer matrix. Analyses of the radial distribution functions indicate that the all-anti conformation, the relative disposition of adjacent PEDOT chains and the distribution of ClO 4 - dopant ions are fully consistent with periodic DFT predictions. The agreement between two such different methodologies allows reinforcing the microscopic understanding of the PEDOT film structure.

Transverse-momentum-dependent quark distribution functions of spin-one targets: Formalism and covariant calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ninomiya, Yu; Bentz, Wolfgang; Cloet, Ian C.

In this paper, we present a covariant formulation and model calculations of the leading-twist time-reversal even transverse-momentum-dependent quark distribution functions (TMDs) for a spin-one target. Emphasis is placed on a description of these three-dimensional distribution functions which is independent of any constraints on the spin quantization axis. We apply our covariant spin description to all nine leading-twist time-reversal even ρ meson TMDs in the framework provided by the Nambu–Jona-Lasinio model, incorporating important aspects of quark confinement via the infrared cutoff in the proper-time regularization scheme. In particular, the behaviors of the three-dimensional TMDs in a tensor polarized spin-one hadron aremore » illustrated. Sum rules and positivity constraints are discussed in detail. Our results do not exhibit the familiar Gaussian behavior in the transverse momentum, and other results of interest include the finding that the tensor polarized TMDs—associated with spin-one hadrons—are very sensitive to quark orbital angular momentum, and that the TMDs associated with the quark operator γ +γ Tγ 5 would vanish were it not for dynamical chiral symmetry breaking. In addition, we find that 44% of the ρ meson's spin is carried by the orbital angular momentum of the quarks, and that the magnitude of the tensor polarized quark distribution function is about 30% of the unpolarized quark distribution. Finally, a qualitative comparison between our results for the tensor structure of a quark-antiquark bound state is made to existing experimental and theoretical results for the two-nucleon (deuteron) bound state.« less

Transverse-momentum-dependent quark distribution functions of spin-one targets: Formalism and covariant calculations

DOE PAGES

Ninomiya, Yu; Bentz, Wolfgang; Cloet, Ian C.

2017-10-24

In this paper, we present a covariant formulation and model calculations of the leading-twist time-reversal even transverse-momentum-dependent quark distribution functions (TMDs) for a spin-one target. Emphasis is placed on a description of these three-dimensional distribution functions which is independent of any constraints on the spin quantization axis. We apply our covariant spin description to all nine leading-twist time-reversal even ρ meson TMDs in the framework provided by the Nambu–Jona-Lasinio model, incorporating important aspects of quark confinement via the infrared cutoff in the proper-time regularization scheme. In particular, the behaviors of the three-dimensional TMDs in a tensor polarized spin-one hadron aremore » illustrated. Sum rules and positivity constraints are discussed in detail. Our results do not exhibit the familiar Gaussian behavior in the transverse momentum, and other results of interest include the finding that the tensor polarized TMDs—associated with spin-one hadrons—are very sensitive to quark orbital angular momentum, and that the TMDs associated with the quark operator γ +γ Tγ 5 would vanish were it not for dynamical chiral symmetry breaking. In addition, we find that 44% of the ρ meson's spin is carried by the orbital angular momentum of the quarks, and that the magnitude of the tensor polarized quark distribution function is about 30% of the unpolarized quark distribution. Finally, a qualitative comparison between our results for the tensor structure of a quark-antiquark bound state is made to existing experimental and theoretical results for the two-nucleon (deuteron) bound state.« less

Ion velocity distribution functions in argon and helium discharges: detailed comparison of numerical simulation results and experimental data

NASA Astrophysics Data System (ADS)

Wang, Huihui; Sukhomlinov, Vladimir S.; Kaganovich, Igor D.; Mustafaev, Alexander S.

2017-02-01

Using the Monte Carlo collision method, we have performed simulations of ion velocity distribution functions (IVDF) taking into account both elastic collisions and charge exchange collisions of ions with atoms in uniform electric fields for argon and helium background gases. The simulation results are verified by comparison with the experiment data of the ion mobilities and the ion transverse diffusion coefficients in argon and helium. The recently published experimental data for the first seven coefficients of the Legendre polynomial expansion of the ion energy and angular distribution functions are used to validate simulation results for IVDF. Good agreement between measured and simulated IVDFs shows that the developed simulation model can be used for accurate calculations of IVDFs.

DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2015-02-25

The FTIR and FT-Raman spectra of 2-(cyclohexylamino)ethanesulfonic acid were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and Density functional method (B3LYP) with the correlation consistent-polarized valence double zeta (cc-pVDZ) basis set and 6-311++G(d,p) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed based on the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Atomic charges were calculated using both Hartee-Fock and density functional method using the cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge Including Atomic Orbital (GIAO) method and were compared with experimental results. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The first order hyperpolarizability (β) and Molecular Electrostatic Potential (MEP) of the molecule was computed using DFT calculations. The electron density based local reactivity descriptor such as Fukui functions were calculated to explain the chemical reactivity site in the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

Relaxation of ferroelectric states in 2D distributions of quantum dots: EELS simulation

NASA Astrophysics Data System (ADS)

Cortés, C. M.; Meza-Montes, L.; Moctezuma, R. E.; Carrillo, J. L.

2016-06-01

The relaxation time of collective electronic states in a 2D distribution of quantum dots is investigated theoretically by simulating EELS experiments. From the numerical calculation of the probability of energy loss of an electron beam, traveling parallel to the distribution, it is possible to estimate the damping time of ferroelectric-like states. We generate this collective response of the distribution by introducing a mean field interaction among the quantum dots, and then, the model is extended incorporating effects of long-range correlations through a Bragg-Williams approximation. The behavior of the dielectric function, the energy loss function, and the relaxation time of ferroelectric-like states is then investigated as a function of the temperature of the distribution and the damping constant of the electronic states in the single quantum dots. The robustness of the trends and tendencies of our results indicate that this scheme of analysis can guide experimentalists to develop tailored quantum dots distributions for specific applications.

Non-classicality criteria: Glauber-Sudarshan P function and Mandel ? parameter

NASA Astrophysics Data System (ADS)

Alexanian, Moorad

2018-01-01

We calculate exactly the quantum mechanical, temporal Wigner quasiprobability density for a single-mode, degenerate parametric amplifier for a system in the Gaussian state, viz., a displaced-squeezed thermal state. The Wigner function allows us to calculate the fluctuations in photon number and the quadrature variance. We contrast the difference between the non-classicality criteria, which is independent of the displacement parameter ?, based on the Glauber-Sudarshan quasiprobability distribution ? and the classical/non-classical behaviour of the Mandel ? parameter, which depends strongly on ?. We find a phase transition as a function of ? such that at the critical point ?, ?, as a function of ?, goes from strictly classical, for ?, to a mixed classical/non-classical behaviour, for ?.

Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Arshad, Suhana; Raveendran Pillai, Renjith; Zainuri, Dian Alwani; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Armaković, Stevan; Armaković, Sanja J.; Renjith, Rishikesh; Panicker, C. Yohannan; Van Alsenoy, C.

2017-06-01

In the present study, the title compound named as (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one was synthesized and structurally characterized by single-crystal X-ray diffraction. The FT-IR spectrum was recorded and interpreted in details with the aid of Density Functional Theory (DFT) calculations and Potential Energy Distribution (PED) analysis. Average local ionization energies (ALIE) and Fukui functions have been used as quantum-molecular descriptors to locate the molecule sites that could be of importance from the aspect of reactivity. Degradation properties have been assessed by calculations of bond dissociation energies (BDE) for hydrogen abstraction and the rest of the single acyclic bonds, while molecular dynamics (MD) simulations were used in order to calculate radial distribution functions and determine the atoms with significant interactions with water. In order to understand how the title molecule inhibits and hence increases the catalytic efficiency of MOA-B enzyme, molecular docking study was performed to fit the title compound into the binding site of MOA-B enzyme.

Peripheral transverse densities of the baryon octet from chiral effective field theory and dispersion analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alarcón, J. M.; Hiller Blin, A. N.; Vicente Vacas, M. J.

2017-05-08

The baryon electromagnetic form factors are expressed in terms of two-dimensional densities describing the distribution of charge and magnetization in transverse space at fixed light-front time. In this paper, we calculate the transverse densities of the spin-1/2 flavor-octet baryons at peripheral distances b=O(Mmore » $$-1\\atop{π}$$) using methods of relativistic chiral effective field theory (χ EFT) and dispersion analysis. The densities are represented as dispersive integrals over the imaginary parts of the form factors in the timelike region (spectral functions). The isovector spectral functions on the two-pion cut t > 4 M$$2\\atop{π}$$ are calculated using relativistic χEFT including octet and decuplet baryons. The χEFT calculations are extended into the ρ meson mass region using an N/D method that incorporates the pion electromagnetic form factor data. The isoscalar spectral functions are modeled by vector meson poles. We compute the peripheral charge and magnetization densities in the octet baryon states, estimate the uncertainties, and determine the quark flavor decomposition. Finally, the approach can be extended to baryon form factors of other operators and the moments of generalized parton distributions.« less

Probability distribution of the entanglement across a cut at an infinite-randomness fixed point

NASA Astrophysics Data System (ADS)

Devakul, Trithep; Majumdar, Satya N.; Huse, David A.

2017-03-01

We calculate the probability distribution of entanglement entropy S across a cut of a finite one-dimensional spin chain of length L at an infinite-randomness fixed point using Fisher's strong randomness renormalization group (RG). Using the random transverse-field Ising model as an example, the distribution is shown to take the form p (S |L ) ˜L-ψ (k ) , where k ≡S /ln[L /L0] , the large deviation function ψ (k ) is found explicitly, and L0 is a nonuniversal microscopic length. We discuss the implications of such a distribution on numerical techniques that rely on entanglement, such as matrix-product-state-based techniques. Our results are verified with numerical RG simulations, as well as the actual entanglement entropy distribution for the random transverse-field Ising model which we calculate for large L via a mapping to Majorana fermions.

Angular distribution of ions and extreme ultraviolet emission in laser-produced tin droplet plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Hong; Duan, Lian; Lan, Hui

Angular-resolved ion time-of-flight spectra as well as extreme ultraviolet radiation in laser-produced tin droplet plasma are investigated experimentally and theoretically. Tin droplets with a diameter of 150 μm are irradiated by a pulsed Nd:YAG laser. The ion time-of-flight spectra measured from the plasma formed by laser irradiation of the tin droplets are interpreted in terms of a theoretical elliptical Druyvesteyn distribution to deduce ion density distributions including kinetic temperatures of the plasma. The opacity of the plasma for extreme ultraviolet radiation is calculated based on the deduced ion densities and temperatures, and the angular distribution of extreme ultraviolet radiation is expressedmore » as a function of the opacity using the Beer–Lambert law. Our results show that the calculated angular distribution of extreme ultraviolet radiation is in satisfactory agreement with the experimental data.« less

Angular distribution of ions and extreme ultraviolet emission in laser-produced tin droplet plasma

NASA Astrophysics Data System (ADS)

Chen, Hong; Wang, Xinbing; Duan, Lian; Lan, Hui; Chen, Ziqi; Zuo, Duluo; Lu, Peixiang

2015-05-01

Angular-resolved ion time-of-flight spectra as well as extreme ultraviolet radiation in laser-produced tin droplet plasma are investigated experimentally and theoretically. Tin droplets with a diameter of 150 μm are irradiated by a pulsed Nd:YAG laser. The ion time-of-flight spectra measured from the plasma formed by laser irradiation of the tin droplets are interpreted in terms of a theoretical elliptical Druyvesteyn distribution to deduce ion density distributions including kinetic temperatures of the plasma. The opacity of the plasma for extreme ultraviolet radiation is calculated based on the deduced ion densities and temperatures, and the angular distribution of extreme ultraviolet radiation is expressed as a function of the opacity using the Beer-Lambert law. Our results show that the calculated angular distribution of extreme ultraviolet radiation is in satisfactory agreement with the experimental data.

Bidirectional reflection functions from surface bump maps

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cabral, B.; Max, N.; Springmeyer, R.

1987-04-29

The Torrance-Sparrow model for calculating bidirectional reflection functions contains a geometrical attenuation factor to account for shadowing and occlusions in a hypothetical distribution of grooves on a rough surface. Using an efficient table-based method for determining the shadows and occlusions, we calculate the geometric attenuation factor for surfaces defined by a specific table of bump heights. Diffuse and glossy specular reflection of the environment can be handled in a unified manner by using an integral of the bidirectional reflection function times the environmental illumination, over the hemisphere of solid angle above a surface. We present a method of estimating themore » integral, by expanding the bidirectional reflection coefficient in spherical harmonics, and show how the coefficients in this expansion can be determined efficiently by reorganizing our geometric attenuation calculation.« less

Tmd Factorization and Evolution for Tmd Correlation Functions

NASA Astrophysics Data System (ADS)

Mert Aybat, S.; Rogers, Ted C.

We discuss the application of transverse momentum dependent (TMD) factorization theorems to phenomenology. Our treatment relies on recent extensions of the Collins-Soper-Sterman (CSS) formalism. Emphasis is placed on the importance of using well-defined TMD parton distribution functions (PDFs) and fragmentation functions (FFs) in calculating the evolution of these objects. We explain how parametrizations of unpolarized TMDs can be obtained from currently existing fixed-scale Gaussian fits and previous implementations of the CSS formalism in the Drell-Yan process, and provide some examples. We also emphasize the importance of agreed-upon definitions for having an unambiguous prescription for calculating higher orders in the hard part, and provide examples of higher order calculations. We end with a discussion of strategies for extending the phenomenological applications of TMD factorization to situations beyond the unpolarized case.

Three statistical models for estimating length of stay.

PubMed Central

Selvin, S

1977-01-01

The probability density functions implied by three methods of collecting data on the length of stay in an institution are derived. The expected values associated with these density functions are used to calculate unbiased estimates of the expected length of stay. Two of the methods require an assumption about the form of the underlying distribution of length of stay; the third method does not. The three methods are illustrated with hypothetical data exhibiting the Poisson distribution, and the third (distribution-independent) method is used to estimate the length of stay in a skilled nursing facility and in an intermediate care facility for patients enrolled in California's MediCal program. PMID:914532

Three statistical models for estimating length of stay.

PubMed

Selvin, S

1977-01-01

The probability density functions implied by three methods of collecting data on the length of stay in an institution are derived. The expected values associated with these density functions are used to calculate unbiased estimates of the expected length of stay. Two of the methods require an assumption about the form of the underlying distribution of length of stay; the third method does not. The three methods are illustrated with hypothetical data exhibiting the Poisson distribution, and the third (distribution-independent) method is used to estimate the length of stay in a skilled nursing facility and in an intermediate care facility for patients enrolled in California's MediCal program.

A vortex wake capturing method for potential flow calculations

NASA Technical Reports Server (NTRS)

Murman, E. M.; Stremel, P. M.

1982-01-01

A method is presented for modifying finite difference solutions of the potential equation to include the calculation of non-planar vortex wake features. The approach is an adaptation of Baker's 'cloud in cell' algorithm developed for the stream function-vorticity equations. The vortex wake is tracked in a Lagrangian frame of reference as a group of discrete vortex filaments. These are distributed to the Eulerian mesh system on which the velocity is calculated by a finite difference solution of the potential equation. An artificial viscosity introduced by the finite difference equations removes the singular nature of the vortex filaments. Computed examples are given for the two-dimensional time dependent roll-up of vortex wakes generated by wings with different spanwise loading distributions.

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol.

PubMed

Renuga Devi, T S; Sharmi kumar, J; Ramkumaar, G R

2014-12-10

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400cm(-1) and 4000-50cm(-1) respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. (1)H and (13)C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

Milne, a routine for the numerical solution of Milne's problem

NASA Astrophysics Data System (ADS)

Rawat, Ajay; Mohankumar, N.

2010-11-01

The routine Milne provides accurate numerical values for the classical Milne's problem of neutron transport for the planar one speed and isotropic scattering case. The solution is based on the Case eigen-function formalism. The relevant X functions are evaluated accurately by the Double Exponential quadrature. The calculated quantities are the extrapolation distance and the scalar and the angular fluxes. Also, the H function needed in astrophysical calculations is evaluated as a byproduct. Program summaryProgram title: Milne Catalogue identifier: AEGS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 701 No. of bytes in distributed program, including test data, etc.: 6845 Distribution format: tar.gz Programming language: Fortran 77 Computer: PC under Linux or Windows Operating system: Ubuntu 8.04 (Kernel version 2.6.24-16-generic), Windows-XP Classification: 4.11, 21.1, 21.2 Nature of problem: The X functions are integral expressions. The convergence of these regular and Cauchy Principal Value integrals are impaired by the singularities of the integrand in the complex plane. The DE quadrature scheme tackles these singularities in a robust manner compared to the standard Gauss quadrature. Running time: The test included in the distribution takes a few seconds to run.

Studies of the chemistry of vibrationally and electronically excited species in planetary upper atmospheres

NASA Technical Reports Server (NTRS)

Fox, J. L.

1984-01-01

The vibrational distribution of O2(+) in the atmospheres of Venus and Mars was investigated to compare with analogous values in the Earth's atmosphere. The dipole moment of the Z(2) Pi sub u - X(2) Pi sub g transition of O2(+) is calculated as a function of internuclear distance. The band absorption oscillator strengths and band transition probabilities of the second negative system are derived. The vibrational distribution of O2(+) in the ionosphere of Venus is calculated for a model based on data from the Pioneer Venus neutral mass spectrometer.

Numerical and experimental study of a hydrodynamic cavitation tube

NASA Astrophysics Data System (ADS)

Hu, H.; Finch, J. A.; Zhou, Z.; Xu, Z.

1998-08-01

A numerical analysis of hydrodynamics in a cavitation tube used for activating fine particle flotation is described. Using numerical procedures developed for solving the turbulent k-ɛ model with boundary fitted coordinates, the stream function, vorticity, velocity, and pressure distributions in a cavitation tube were calculated. The calculated pressure distribution was found to be in excellent agreement with experimental results. The requirement of a pressure drop below approximately 10 m water for cavitation to occur was observed experimentally and confirmed by the model. The use of the numerical procedures for cavitation tube design is discussed briefly.

Two-dimensional unsteady lift problems in supersonic flight

NASA Technical Reports Server (NTRS)

Heaslet, Max A; Lomax, Harvard

1949-01-01

The variation of pressure distribution is calculated for a two-dimensional supersonic airfoil either experiencing a sudden angle-of-attack change or entering a sharp-edge gust. From these pressure distributions the indicial lift functions applicable to unsteady lift problems are determined for two cases. Results are presented which permit the determination of maximum increment in lift coefficient attained by an unrestrained airfoil during its flight through a gust. As an application of these results, the minimum altitude for safe flight through a specific gust is calculated for a particular supersonic wing of given strength and wing loading.

Optical roughness BRDF model for reverse Monte Carlo simulation of real material thermal radiation transfer.

PubMed

Su, Peiran; Eri, Qitai; Wang, Qiang

2014-04-10

Optical roughness was introduced into the bidirectional reflectance distribution function (BRDF) model to simulate the reflectance characteristics of thermal radiation. The optical roughness BRDF model stemmed from the influence of surface roughness and wavelength on the ray reflectance calculation. This model was adopted to simulate real metal emissivity. The reverse Monte Carlo method was used to display the distribution of reflectance rays. The numerical simulations showed that the optical roughness BRDF model can calculate the wavelength effect on emissivity and simulate the real metal emissivity variance with incidence angles.

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Bo; Selbach, Sverre M., E-mail: selbach@ntnu.no

2017-06-15

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.« less

Path-integral theory of an axially confined worm-like chain

NASA Astrophysics Data System (ADS)

Smith, D. A.

2001-06-01

A path-integral formulation is developed for the thermodynamic properties of a worm-like chain moving on a surface and laterally confined by a harmonic potential. The free energy of the chain is calculated as a function of its length and boundary conditions at each end. Distribution functions for chain displacements can be constructed by utilizing the Markov property as a function of displacement φ(s) and its derivative dφ(s)/ds along the path. These quantities are also calculated in the presence of pinning sites which impose fixed positive or negative displacements, foreshadowing their application to a model for the regulation of striated muscle.

Radiative transfer in spherical shell atmospheres. II - Asymmetric phase functions

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Adams, C. N.

1978-01-01

This paper investigates the effects of sphericity on the radiation reflected from a planet with a homogeneous conservative-scattering atmosphere of optical thicknesses of 0.25 and 1.0. A Henyey-Greenstein phase function with asymmetry factors of 0.5 and 0.7 was considered. Significant differences were found when these results were compared with the plane-parallel calculations. Also, large violations of the reciprocity theorem, which is only true for plane-parallel calculations, were noted. Results are presented for the radiance versus height distributions as a function of planetary phase angle. These results will be useful to researchers in the field of remote sensing and planetary spectroscopy.

LENMODEL: A forward model for calculating length distributions and fission-track ages in apatite

NASA Astrophysics Data System (ADS)

Crowley, Kevin D.

1993-05-01

The program LENMODEL is a forward model for annealing of fission tracks in apatite. It provides estimates of the track-length distribution, fission-track age, and areal track density for any user-supplied thermal history. The program approximates the thermal history, in which temperature is represented as a continuous function of time, by a series of isothermal steps of various durations. Equations describing the production of tracks as a function of time and annealing of tracks as a function of time and temperature are solved for each step. The step calculations are summed to obtain estimates for the entire thermal history. Computational efficiency is maximized by performing the step calculations backwards in model time. The program incorporates an intuitive and easy-to-use graphical interface. Thermal history is input to the program using a mouse. Model options are specified by selecting context-sensitive commands from a bar menu. The program allows for considerable selection of equations and parameters used in the calculations. The program was written for PC-compatible computers running DOS TM 3.0 and above (and Windows TM 3.0 or above) with VGA or SVGA graphics and a Microsoft TM-compatible mouse. Single copies of a runtime version of the program are available from the author by written request as explained in the last section of this paper.

Shear Viscosity Coefficient of 5d Liquid Transition Metals

NASA Astrophysics Data System (ADS)

Thakor, P. B.; Sonvane, Y. A.; Gajjar, P. N.; Jani, A. R.

2011-07-01

In the present paper we have calculated shear viscosity coefficient (η) of 5 d liquid transition metals. To calculate effective pair potential ν(r) and pair distribution function g(r) we have used our own newly constructed model potential and Percus- Yevick hard sphere (PYHS) structure factor S(q) respectively. We have also investigated the effect of different correction function like Hartree (H), Taylor (T) and Sarkar et al. (S) on shear viscosity coefficient (η). Our newly constructed model potential successfully explains the shear viscosity coefficient (η) of 5 d liquid transition metals.

Development and Implementation of Methods and Means for Achieving a Uniform Functional Coating Thickness

NASA Astrophysics Data System (ADS)

Shishlov, A. V.; Sagatelyan, G. R.; Shashurin, V. D.

2017-12-01

A mathematical model is proposed to calculate the growth rate of the thin-film coating thickness at various points in a flat substrate surface during planetary motion of the substrate, which makes it possible to calculate an expected coating thickness distribution. Proper software package is developed. The coefficients used for computer simulation are experimentally determined.

Vibration monitoring of a helicopter blade model using the optical fiber distributed strain sensing technique.

PubMed

Wada, Daichi; Igawa, Hirotaka; Kasai, Tokio

2016-09-01

We demonstrate a dynamic distributed monitoring technique using a long-length fiber Bragg grating (FBG) interrogated by optical frequency domain reflectometry (OFDR) that measures strain at a speed of 150 Hz, spatial resolution of 1 mm, and measurement range of 20 m. A 5 m FBG is bonded to a 5.5 m helicopter blade model, and vibration is applied by the step relaxation method. The time domain responses of the strain distributions are measured, and the blade deflections are calculated based on the strain distributions. Frequency response functions are obtained using the time domain responses of the calculated deflection induced by the preload release, and the modal parameters are retrieved. Experimental results demonstrated the dynamic monitoring performances and the applicability to the modal analysis of the OFDR-FBG technique.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miner, Jacob Carlson; Garcia, Angel Enrique

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

DOE PAGES

Miner, Jacob Carlson; Garcia, Angel Enrique

2018-05-29

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1–3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients andmore » Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5–3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.« less

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop

NASA Astrophysics Data System (ADS)

Miner, Jacob Carlson; García, Angel Enrique

2018-06-01

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop.

PubMed

Miner, Jacob Carlson; García, Angel Enrique

2018-06-14

Monovalent salt solutions have strongly coupled interactions with biopolymers, from large polyelectrolytes to small RNA oligomers. High salt concentrations have been known to induce transitions in the structure of RNA, producing non-canonical configurations and even driving RNA to precipitate out of solution. Using all-atom molecular dynamics simulations, we model a monovalent salt species (KCL) at high concentrations (0.1-3m) and calculate the equilibrium distributions of water and ions around a small tetraloop-forming RNA oligomer in a variety of structural arrangements: folded A-RNA (canonical) and Z-RNA (non-canonical) tetraloops and unfolded configurations. From these data, we calculate the ion preferential binding coefficients and Donnan coefficients for the RNA oligomer as a function of concentration and structure. We find that cation accumulation is highest around non-canonical Z-RNA configurations at concentrations below 0.5m, while unfolded configurations accumulate the most co-ions in all concentrations. By contrast, canonical A-RNA structures consistently show the lowest accumulations for all ion species. Water distributions vary markedly with RNA configuration but show little dependency on KCL concentration. Based on Donnan coefficient calculations, the net charge of the solution at the surface of the RNA decreases linearly as a function of salt concentration and becomes net-neutral near 2.5-3m KCL for folded configurations, while unfolded configurations still show a positive solution charge. Our findings show that all-atom molecular dynamics can describe the equilibrium distributions of monovalent salt in the presence of small RNA oligomers at KCL concentrations where ion correlation effects become important. Furthermore, these results provide valuable insights into the distributions of water and ions near the RNA oligomer surface as a function of structural configuration.

Improved Frequency Fluctuation Model for Spectral Line Shape Calculations in Fusion Plasmas

NASA Astrophysics Data System (ADS)

Ferri, S.; Calisti, A.; Mossé, C.; Talin, B.; Lisitsa, V.

2010-10-01

A very fast method to calculate spectral line shapes emitted by plasmas accounting for charge particle dynamics and effects of an external magnetic field is proposed. This method relies on a new formulation of the Frequency Fluctuation Model (FFM), which yields to an expression of the dynamic line profile as a functional of the static distribution function of frequencies. This highly efficient formalism, not limited to hydrogen-like systems, allows to calculate pure Stark and Stark-Zeeman line shapes for a wide range of density, temperature and magnetic field values, which is of importance in plasma physics and astrophysics. Various applications of this method are presented for conditions related to fusion plasmas.

Higher-order stochastic differential equations and the positive Wigner function

NASA Astrophysics Data System (ADS)

Drummond, P. D.

2017-12-01

General higher-order stochastic processes that correspond to any diffusion-type tensor of higher than second order are obtained. The relationship of multivariate higher-order stochastic differential equations with tensor decomposition theory and tensor rank is explained. Techniques for generating the requisite complex higher-order noise are proved to exist either using polar coordinates and γ distributions, or from products of Gaussian variates. This method is shown to allow the calculation of the dynamics of the Wigner function, after it is extended to a complex phase space. The results are illustrated physically through dynamical calculations of the positive Wigner distribution for three-mode parametric downconversion, widely used in quantum optics. The approach eliminates paradoxes arising from truncation of the higher derivative terms in Wigner function time evolution. Anomalous results of negative populations and vacuum scattering found in truncated Wigner quantum simulations in quantum optics and Bose-Einstein condensate dynamics are shown not to occur with this type of stochastic theory.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

Earth Observing System Covariance Realism

NASA Technical Reports Server (NTRS)

Zaidi, Waqar H.; Hejduk, Matthew D.

2016-01-01

The purpose of covariance realism is to properly size a primary object's covariance in order to add validity to the calculation of the probability of collision. The covariance realism technique in this paper consists of three parts: collection/calculation of definitive state estimates through orbit determination, calculation of covariance realism test statistics at each covariance propagation point, and proper assessment of those test statistics. An empirical cumulative distribution function (ECDF) Goodness-of-Fit (GOF) method is employed to determine if a covariance is properly sized by comparing the empirical distribution of Mahalanobis distance calculations to the hypothesized parent 3-DoF chi-squared distribution. To realistically size a covariance for collision probability calculations, this study uses a state noise compensation algorithm that adds process noise to the definitive epoch covariance to account for uncertainty in the force model. Process noise is added until the GOF tests pass a group significance level threshold. The results of this study indicate that when outliers attributed to persistently high or extreme levels of solar activity are removed, the aforementioned covariance realism compensation method produces a tuned covariance with up to 80 to 90% of the covariance propagation timespan passing (against a 60% minimum passing threshold) the GOF tests-a quite satisfactory and useful result.

Total Water-Vapor Distribution in the Summer Cloudless Atmosphere over the South of Western Siberia

NASA Astrophysics Data System (ADS)

Troshkin, D. N.; Bezuglova, N. N.; Kabanov, M. V.; Pavlov, V. E.; Sokolov, K. I.; Sukovatov, K. Yu.

2017-12-01

The spatial distribution of the total water vapor in different climatic zones of the south of Western Siberia in summer of 2008-2011 is studied on the basis of Envisat data. The correlation analysis of the water-vapor time series from the Envisat data W and radiosonde observations w for the territory of Omsk aerological station show that the absolute values of W and w are linearly correlated with a coefficient of 0.77 (significance level p < 0.05). The distribution functions of the total water vapor are calculated based on the number of its measurements by Envisat for a cloudless sky of three zones with different physical properties of the underlying surface, in particular, steppes to the south of the Vasyugan Swamp and forests to the northeast of the Swamp. The distribution functions are bimodal; each mode follows the lognormal law. The parameters of these functions are given.

A theory of local and global processes which affect solar wind electrons. 1: The origin of typical 1 AU velocity distribution functions: Steady state theory

NASA Technical Reports Server (NTRS)

Scudder, J. D.

1978-01-01

A detailed first principle kinetic theory for electrons which is neither a classical fluid treatment nor an exospheric calculation is presented. This theory illustrates the global and local properties of the solar wind expansion that shape the observed features of the electron distribution function, such as its bifurcation, its skewness and the differential temperatures of the thermal and suprathermal subpopulations. Coulomb collisions are substantial mediators of the interplanetary electron velocity distribution function and they place a zone for a bifurcation of the electron distribution function deep in the corona. The local cause and effect precept which permeates the physics of denser media is modified for electrons in the solar wind. The local form of transport laws and equations of state which apply to collision dominated plasmas are replaced with global relations that explicitly depend on the relative position of the observer to the boundaries of the system.

Probe measurements of the electron velocity distribution function in beams: Low-voltage beam discharge in helium

NASA Astrophysics Data System (ADS)

Sukhomlinov, V.; Mustafaev, A.; Timofeev, N.

2018-04-01

Previously developed methods based on the single-sided probe technique are altered and applied to measure the anisotropic angular spread and narrow energy distribution functions of charged particle (electron and ion) beams. The conventional method is not suitable for some configurations, such as low-voltage beam discharges, electron beams accelerated in near-wall and near-electrode layers, and vacuum electron beam sources. To determine the range of applicability of the proposed method, simple algebraic relationships between the charged particle energies and their angular distribution are obtained. The method is verified for the case of the collisionless mode of a low-voltage He beam discharge, where the traditional method for finding the electron distribution function with the help of a Legendre polynomial expansion is not applicable. This leads to the development of a physical model of the formation of the electron distribution function in a collisionless low-voltage He beam discharge. The results of a numerical calculation based on Monte Carlo simulations are in good agreement with the experimental data obtained using the new method.

Density functional theory study of hydrogen atom abstraction from a series of para-substituted phenols: why is the Hammett σ(p)+ constant able to represent radical reaction rates?

PubMed

Yoshida, Tatsusada; Hirozumi, Koji; Harada, Masataka; Hitaoka, Seiji; Chuman, Hiroshi

2011-06-03

The rate of hydrogen atom abstraction from phenolic compounds by a radical is known to be often linear with the Hammett substitution constant σ(+), defined using the S(N)1 solvolysis rates of substituted cumyl chlorides. Nevertheless, a physicochemical reason for the above "empirical fact" has not been fully revealed. The transition states of complexes between the 2,2-diphenyl-1-picrylhydrazyl radical (dpph·) and a series of para-substituted phenols were determined by DFT (Density Functional Theory) calculations, and then the activation energy as well as the homolytic bond dissociation energy of the O-H bond and charge distribution in the transition state were calculated. The heterolytic bond dissociation energy of the C-Cl bond and charge distribution in the corresponding para-substituted cumyl chlorides were calculated in parallel. Excellent correlations among σ(+), charge distribution, and activation and bond dissociation energies revealed quantitatively that there is a strong similarity between the two reactions, showing that the electron-deficiency of the π-electron system conjugated with a substituent plays a crucial role in determining rates of the two reactions. The results provide a new insight into and physicochemical understanding of σ(+) in the hydrogen abstraction from substituted phenols by a radical.

Calculating TMDs of a large nucleus: Quasi-classical approximation and quantum evolution

DOE PAGES

Kovchegov, Yuri V.; Sievert, Matthew D.

2015-12-24

We set up a formalism for calculating transverse-momentum-dependent parton distribution functions (TMDs) of a large nucleus using the tools of saturation physics. By generalizing the quasi-classical Glauber–Gribov–Mueller/McLerran–Venugopalan approximation to allow for the possibility of spin–orbit coupling, we show how any TMD can be calculated in the saturation framework. This can also be applied to the TMDs of a proton by modeling it as a large “nucleus.” To illustrate our technique, we calculate the quark TMDs of an unpolarized nucleus at large-x: the unpolarized quark distribution and the quark Boer–Mulders distribution. Here, we observe that spin–orbit coupling leads to mixing betweenmore » different TMDs of the nucleus and of the nucleons. We then consider the evolution of TMDs: at large-x, in the double-logarithmic approximation, we obtain the Sudakov form factor. At small-x the evolution of unpolarized-target quark TMDs is governed by BK/JIMWLK evolution, while the small-x evolution of polarized-target quark TMDs appears to be dominated by the QCD Reggeon.« less

Distortion of bulk-ion distribution function due to nuclear elastic scattering and its effect on T(d,n)4He reaction rate coefficient in neutral-beam-injected deuterium-tritium plasmas

NASA Astrophysics Data System (ADS)

Matsuura, H.; Nakao, Y.

2007-05-01

An effect of nuclear elastic scattering on the rate coefficient of fusion reaction between field deuteron and triton in the presence of neutral beam injection heating is studied. Without assuming a Maxwellian for bulk-ion distribution function, the Boltzmann-Fokker-Planck (BFP) equations for field (bulk) deuteron, field (bulk) triton, α-particle, and beam deuteron are simultaneously solved in an ITER-like deuterium-tritium thermonuclear plasma [R. Aymar, Fusion Eng. Des. 55, 107 (2001)]. The BFP calculation shows that enhancement of the reaction rate coefficient due to knock-on tail formation in fuel-ion distribution functions becomes appreciable, especially in the case of low-density operations.

The Finite-Size Scaling Relation for the Order-Parameter Probability Distribution of the Six-Dimensional Ising Model

NASA Astrophysics Data System (ADS)

Merdan, Ziya; Karakuş, Özlem

2016-11-01

The six dimensional Ising model with nearest-neighbor pair interactions has been simulated and verified numerically on the Creutz Cellular Automaton by using five bit demons near the infinite-lattice critical temperature with the linear dimensions L=4,6,8,10. The order parameter probability distribution for six dimensional Ising model has been calculated at the critical temperature. The constants of the analytical function have been estimated by fitting to probability function obtained numerically at the finite size critical point.

Combined distribution functions: A powerful tool to identify cation coordination geometries in liquid systems

NASA Astrophysics Data System (ADS)

Sessa, Francesco; D'Angelo, Paola; Migliorati, Valentina

2018-01-01

In this work we have developed an analytical procedure to identify metal ion coordination geometries in liquid media based on the calculation of Combined Distribution Functions (CDFs) starting from Molecular Dynamics (MD) simulations. CDFs provide a fingerprint which can be easily and unambiguously assigned to a reference polyhedron. The CDF analysis has been tested on five systems and has proven to reliably identify the correct geometries of several ion coordination complexes. This tool is simple and general and can be efficiently applied to different MD simulations of liquid systems.

Spectral characteristics of light sources for S-cone stimulation.

PubMed

Schlegelmilch, F; Nolte, R; Schellhorn, K; Husar, P; Henning, G; Tornow, R P

2002-11-01

Electrophysiological investigations of the short-wavelength sensitive pathway of the human eye require the use of a suitable light source as a S-cone stimulator. Different light sources with their spectral distribution properties were investigated and compared with the ideal S-cone stimulator. First, the theoretical background of the calculation of relative cone energy absorption from the spectral distribution function of the light source is summarized. From the results of the calculation, the photometric properties of the ideal S-cone stimulator will be derived. The calculation procedure was applied to virtual light sources (computer generated spectral distribution functions with different medium wavelengths and spectrum widths) and to real light sources (blue and green light emitting diodes, blue phosphor of CRT-monitor, multimedia projector, LCD monitor and notebook display). The calculated relative cone absorbencies are compared to the conditions of an ideal S-cone stimulator. Monochromatic light sources with wavelengths of less than 456 nm are close to the conditions of an ideal S-cone stimulator. Spectrum widths up to 21 nm do not affect the S-cone activation significantly (S-cone activation change < 0.2%). Blue light emitting diodes with peak wavelength at 448 nm and spectrum bandwidth of 25 nm are very useful for S-cone stimulation (S-cone activation approximately 95%). A suitable display for S-cone stimulation is the Trinitron computer monitor (S-cone activation approximately 87%). The multimedia projector has a S-cone activation up to 91%, but their spectral distribution properties depends on the selected intensity. LCD monitor and notebook displays have a lower S-cone activation (< or = 74%). Carefully selecting the blue light source for S-cone stimulation can reduce the unwanted L-and M-cone activation down to 4% for M-cones and 1.5% for L-cones.

Integrated analysis of particle interactions at hadron colliders Report of research activities in 2010-2015

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nadolsky, Pavel M.

2015-08-31

The report summarizes research activities of the project ”Integrated analysis of particle interactions” at Southern Methodist University, funded by 2010 DOE Early Career Research Award DE-SC0003870. The goal of the project is to provide state-of-the-art predictions in quantum chromodynamics in order to achieve objectives of the LHC program for studies of electroweak symmetry breaking and new physics searches. We published 19 journal papers focusing on in-depth studies of proton structure and integration of advanced calculations from different areas of particle phenomenology: multi-loop calculations, accurate long-distance hadronic functions, and precise numerical programs. Methods for factorization of QCD cross sections were advancedmore » in order to develop new generations of CTEQ parton distribution functions (PDFs), CT10 and CT14. These distributions provide the core theoretical input for multi-loop perturbative calculations by LHC experimental collaborations. A novel ”PDF meta-analysis” technique was invented to streamline applications of PDFs in numerous LHC simulations and to combine PDFs from various groups using multivariate stochastic sampling of PDF parameters. The meta-analysis will help to bring the LHC perturbative calculations to the new level of accuracy, while reducing computational efforts. The work on parton distributions was complemented by development of advanced perturbative techniques to predict observables dependent on several momentum scales, including production of massive quarks and transverse momentum resummation at the next-to-next-to-leading order in QCD.« less

Anharmonic effects in the quantum cluster equilibrium method

NASA Astrophysics Data System (ADS)

von Domaros, Michael; Perlt, Eva

2017-03-01

The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

Kinetic Analysis of Isothermal Decomposition Process of Sodium Bicarbonate Using the Weibull Probability Function—Estimation of Density Distribution Functions of the Apparent Activation Energies

NASA Astrophysics Data System (ADS)

Janković, Bojan

2009-10-01

The decomposition process of sodium bicarbonate (NaHCO3) has been studied by thermogravimetry in isothermal conditions at four different operating temperatures (380 K, 400 K, 420 K, and 440 K). It was found that the experimental integral and differential conversion curves at the different operating temperatures can be successfully described by the isothermal Weibull distribution function with a unique value of the shape parameter ( β = 1.07). It was also established that the Weibull distribution parameters ( β and η) show independent behavior on the operating temperature. Using the integral and differential (Friedman) isoconversional methods, in the conversion (α) range of 0.20 ≤ α ≤ 0.80, the apparent activation energy ( E a ) value was approximately constant ( E a, int = 95.2 kJmol-1 and E a, diff = 96.6 kJmol-1, respectively). The values of E a calculated by both isoconversional methods are in good agreement with the value of E a evaluated from the Arrhenius equation (94.3 kJmol-1), which was expressed through the scale distribution parameter ( η). The Málek isothermal procedure was used for estimation of the kinetic model for the investigated decomposition process. It was found that the two-parameter Šesták-Berggren (SB) autocatalytic model best describes the NaHCO3 decomposition process with the conversion function f(α) = α0.18(1-α)1.19. It was also concluded that the calculated density distribution functions of the apparent activation energies ( ddfE a ’s) are not dependent on the operating temperature, which exhibit the highly symmetrical behavior (shape factor = 1.00). The obtained isothermal decomposition results were compared with corresponding results of the nonisothermal decomposition process of NaHCO3.

Statistical distribution of wind speeds and directions globally observed by NSCAT

NASA Astrophysics Data System (ADS)

Ebuchi, Naoto

1999-05-01

In order to validate wind vectors derived from the NASA scatterometer (NSCAT), statistical distributions of wind speeds and directions over the global oceans are investigated by comparing with European Centre for Medium-Range Weather Forecasts (ECMWF) wind data. Histograms of wind speeds and directions are calculated from the preliminary and reprocessed NSCAT data products for a period of 8 weeks. For wind speed of the preliminary data products, excessive low wind distribution is pointed out through comparison with ECMWF winds. A hump at the lower wind speed side of the peak in the wind speed histogram is discernible. The shape of the hump varies with incidence angle. Incompleteness of the prelaunch geophysical model function, SASS 2, tentatively used to retrieve wind vectors of the preliminary data products, is considered to cause the skew of the wind speed distribution. On the contrary, histograms of wind speeds of the reprocessed data products show consistent features over the whole range of incidence angles. Frequency distribution of wind directions relative to spacecraft flight direction is calculated to assess self-consistency of the wind directions. It is found that wind vectors of the preliminary data products exhibit systematic directional preference relative to antenna beams. This artificial directivity is also considered to be caused by imperfections in the geophysical model function. The directional distributions of the reprocessed wind vectors show less directivity and consistent features, except for very low wind cases.

Probability distribution for the Gaussian curvature of the zero level surface of a random function

NASA Astrophysics Data System (ADS)

Hannay, J. H.

2018-04-01

A rather natural construction for a smooth random surface in space is the level surface of value zero, or ‘nodal’ surface f(x,y,z)  =  0, of a (real) random function f; the interface between positive and negative regions of the function. A physically significant local attribute at a point of a curved surface is its Gaussian curvature (the product of its principal curvatures) because, when integrated over the surface it gives the Euler characteristic. Here the probability distribution for the Gaussian curvature at a random point on the nodal surface f  =  0 is calculated for a statistically homogeneous (‘stationary’) and isotropic zero mean Gaussian random function f. Capitalizing on the isotropy, a ‘fixer’ device for axes supplies the probability distribution directly as a multiple integral. Its evaluation yields an explicit algebraic function with a simple average. Indeed, this average Gaussian curvature has long been known. For a non-zero level surface instead of the nodal one, the probability distribution is not fully tractable, but is supplied as an integral expression.

Light-front spin-dependent spectral function and nucleon momentum distributions for a three-body system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Del Dotto, Alessio; Pace, Emanuele; Salme, Giovanni

Poincare covariant definitions for the spin-dependent spectral function and for the momentum distributions within the light-front Hamiltonian dynamics are proposed for a three-fermion bound system, starting from the light-front wave function of the system. The adopted approach is based on the Bakamjian–Thomas construction of the Poincaré generators, which allows one to easily import the familiar and wide knowledge on the nuclear interaction into a light-front framework. The proposed formalism can find useful applications in refined nuclear calculations, such as those needed for evaluating the European Muon Collaboration effect or the semi-inclusive deep inelastic cross sections with polarized nuclear targets, sincemore » remarkably the light-front unpolarized momentum distribution by definition fulfills both normalization and momentum sum rules. As a result, also shown is a straightforward generalization of the definition of the light-front spectral function to an A-nucleon system.« less

LETTER TO THE EDITOR: Exact energy distribution function in a time-dependent harmonic oscillator

NASA Astrophysics Data System (ADS)

Robnik, Marko; Romanovski, Valery G.; Stöckmann, Hans-Jürgen

2006-09-01

Following a recent work by Robnik and Romanovski (2006 J. Phys. A: Math. Gen. 39 L35, 2006 Open Syst. Inf. Dyn. 13 197-222), we derive an explicit formula for the universal distribution function of the final energies in a time-dependent 1D harmonic oscillator, whose functional form does not depend on the details of the frequency ω(t) and is closely related to the conservation of the adiabatic invariant. The normalized distribution function is P(x) = \\pi^{-1} (2\\mu^2 - x^2)^{-\\frac{1}{2}} , where x=E_1- \\skew3\\bar{E}_1 ; E1 is the final energy, \\skew3\\bar{E}_1 is its average value and µ2 is the variance of E1. \\skew3\\bar{E}_1 and µ2 can be calculated exactly using the WKB approach to all orders.

Light-front spin-dependent spectral function and nucleon momentum distributions for a three-body system

DOE PAGES

Del Dotto, Alessio; Pace, Emanuele; Salme, Giovanni; ...

2017-01-10

Poincare covariant definitions for the spin-dependent spectral function and for the momentum distributions within the light-front Hamiltonian dynamics are proposed for a three-fermion bound system, starting from the light-front wave function of the system. The adopted approach is based on the Bakamjian–Thomas construction of the Poincaré generators, which allows one to easily import the familiar and wide knowledge on the nuclear interaction into a light-front framework. The proposed formalism can find useful applications in refined nuclear calculations, such as those needed for evaluating the European Muon Collaboration effect or the semi-inclusive deep inelastic cross sections with polarized nuclear targets, sincemore » remarkably the light-front unpolarized momentum distribution by definition fulfills both normalization and momentum sum rules. As a result, also shown is a straightforward generalization of the definition of the light-front spectral function to an A-nucleon system.« less

Monte Carlo Method for Determining Earthquake Recurrence Parameters from Short Paleoseismic Catalogs: Example Calculations for California

USGS Publications Warehouse

Parsons, Tom

2008-01-01

Paleoearthquake observations often lack enough events at a given site to directly define a probability density function (PDF) for earthquake recurrence. Sites with fewer than 10-15 intervals do not provide enough information to reliably determine the shape of the PDF using standard maximum-likelihood techniques [e.g., Ellsworth et al., 1999]. In this paper I present a method that attempts to fit wide ranges of distribution parameters to short paleoseismic series. From repeated Monte Carlo draws, it becomes possible to quantitatively estimate most likely recurrence PDF parameters, and a ranked distribution of parameters is returned that can be used to assess uncertainties in hazard calculations. In tests on short synthetic earthquake series, the method gives results that cluster around the mean of the input distribution, whereas maximum likelihood methods return the sample means [e.g., NIST/SEMATECH, 2006]. For short series (fewer than 10 intervals), sample means tend to reflect the median of an asymmetric recurrence distribution, possibly leading to an overestimate of the hazard should they be used in probability calculations. Therefore a Monte Carlo approach may be useful for assessing recurrence from limited paleoearthquake records. Further, the degree of functional dependence among parameters like mean recurrence interval and coefficient of variation can be established. The method is described for use with time-independent and time-dependent PDF?s, and results from 19 paleoseismic sequences on strike-slip faults throughout the state of California are given.

Monte Carlo method for determining earthquake recurrence parameters from short paleoseismic catalogs: Example calculations for California

USGS Publications Warehouse

Parsons, T.

2008-01-01

Paleoearthquake observations often lack enough events at a given site to directly define a probability density function (PDF) for earthquake recurrence. Sites with fewer than 10-15 intervals do not provide enough information to reliably determine the shape of the PDF using standard maximum-likelihood techniques (e.g., Ellsworth et al., 1999). In this paper I present a method that attempts to fit wide ranges of distribution parameters to short paleoseismic series. From repeated Monte Carlo draws, it becomes possible to quantitatively estimate most likely recurrence PDF parameters, and a ranked distribution of parameters is returned that can be used to assess uncertainties in hazard calculations. In tests on short synthetic earthquake series, the method gives results that cluster around the mean of the input distribution, whereas maximum likelihood methods return the sample means (e.g., NIST/SEMATECH, 2006). For short series (fewer than 10 intervals), sample means tend to reflect the median of an asymmetric recurrence distribution, possibly leading to an overestimate of the hazard should they be used in probability calculations. Therefore a Monte Carlo approach may be useful for assessing recurrence from limited paleoearthquake records. Further, the degree of functional dependence among parameters like mean recurrence interval and coefficient of variation can be established. The method is described for use with time-independent and time-dependent PDFs, and results from 19 paleoseismic sequences on strike-slip faults throughout the state of California are given.

The complete two-loop integrated jet thrust distribution in soft-collinear effective theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

von Manteuffel, Andreas; Schabinger, Robert M.; Zhu, Hua Xing

2014-03-01

In this work, we complete the calculation of the soft part of the two-loop integrated jet thrust distribution in e+e- annihilation. This jet mass observable is based on the thrust cone jet algorithm, which involves a veto scale for out-of-jet radiation. The previously uncomputed part of our result depends in a complicated way on the jet cone size, r, and at intermediate stages of the calculation we actually encounter a new class of multiple polylogarithms. We employ an extension of the coproduct calculus to systematically exploit functional relations and represent our results concisely. In contrast to the individual contributions, themore » sum of all global terms can be expressed in terms of classical polylogarithms. Our explicit two-loop calculation enables us to clarify the small r picture discussed in earlier work. In particular, we show that the resummation of the logarithms of r that appear in the previously uncomputed part of the two-loop integrated jet thrust distribution is inextricably linked to the resummation of the non-global logarithms. Furthermore, we find that the logarithms of r which cannot be absorbed into the non-global logarithms in the way advocated in earlier work have coefficients fixed by the two-loop cusp anomalous dimension. We also show that in many cases one can straightforwardly predict potentially large logarithmic contributions to the integrated jet thrust distribution at L loops by making use of analogous contributions to the simpler integrated hemisphere soft function.« less

A computational method for estimating the dosimetric effect of intra-fraction motion on step-and-shoot IMRT and compensator plans

NASA Astrophysics Data System (ADS)

Waghorn, Ben J.; Shah, Amish P.; Ngwa, Wilfred; Meeks, Sanford L.; Moore, Joseph A.; Siebers, Jeffrey V.; Langen, Katja M.

2010-07-01

Intra-fraction organ motion during intensity-modulated radiation therapy (IMRT) treatment can cause differences between the planned and the delivered dose distribution. To investigate the extent of these dosimetric changes, a computational model was developed and validated. The computational method allows for calculation of the rigid motion perturbed three-dimensional dose distribution in the CT volume and therefore a dose volume histogram-based assessment of the dosimetric impact of intra-fraction motion on a rigidly moving body. The method was developed and validated for both step-and-shoot IMRT and solid compensator IMRT treatment plans. For each segment (or beam), fluence maps were exported from the treatment planning system. Fluence maps were shifted according to the target position deduced from a motion track. These shifted, motion-encoded fluence maps were then re-imported into the treatment planning system and were used to calculate the motion-encoded dose distribution. To validate the accuracy of the motion-encoded dose distribution the treatment plan was delivered to a moving cylindrical phantom using a programmed four-dimensional motion phantom. Extended dose response (EDR-2) film was used to measure a planar dose distribution for comparison with the calculated motion-encoded distribution using a gamma index analysis (3% dose difference, 3 mm distance-to-agreement). A series of motion tracks incorporating both inter-beam step-function shifts and continuous sinusoidal motion were tested. The method was shown to accurately predict the film's dose distribution for all of the tested motion tracks, both for the step-and-shoot IMRT and compensator plans. The average gamma analysis pass rate for the measured dose distribution with respect to the calculated motion-encoded distribution was 98.3 ± 0.7%. For static delivery the average film-to-calculation pass rate was 98.7 ± 0.2%. In summary, a computational technique has been developed to calculate the dosimetric effect of intra-fraction motion. This technique has the potential to evaluate a given plan's sensitivity to anticipated organ motion. With knowledge of the organ's motion it can also be used as a tool to assess the impact of measured intra-fraction motion after dose delivery.

Maximum likelihood solution for inclination-only data in paleomagnetism

NASA Astrophysics Data System (ADS)

Arason, P.; Levi, S.

2010-08-01

We have developed a new robust maximum likelihood method for estimating the unbiased mean inclination from inclination-only data. In paleomagnetic analysis, the arithmetic mean of inclination-only data is known to introduce a shallowing bias. Several methods have been introduced to estimate the unbiased mean inclination of inclination-only data together with measures of the dispersion. Some inclination-only methods were designed to maximize the likelihood function of the marginal Fisher distribution. However, the exact analytical form of the maximum likelihood function is fairly complicated, and all the methods require various assumptions and approximations that are often inappropriate. For some steep and dispersed data sets, these methods provide estimates that are significantly displaced from the peak of the likelihood function to systematically shallower inclination. The problem locating the maximum of the likelihood function is partly due to difficulties in accurately evaluating the function for all values of interest, because some elements of the likelihood function increase exponentially as precision parameters increase, leading to numerical instabilities. In this study, we succeeded in analytically cancelling exponential elements from the log-likelihood function, and we are now able to calculate its value anywhere in the parameter space and for any inclination-only data set. Furthermore, we can now calculate the partial derivatives of the log-likelihood function with desired accuracy, and locate the maximum likelihood without the assumptions required by previous methods. To assess the reliability and accuracy of our method, we generated large numbers of random Fisher-distributed data sets, for which we calculated mean inclinations and precision parameters. The comparisons show that our new robust Arason-Levi maximum likelihood method is the most reliable, and the mean inclination estimates are the least biased towards shallow values.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method

NASA Astrophysics Data System (ADS)

Kuruvilla, Tintu K.; Prasana, Johanan Christian; Muthu, S.; George, Jacob; Mathew, Sheril Ann

2018-01-01

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311 ++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties.

A method for calculating the dose to a multi-storey building due to radiation scattered from the roof of an adjacent radiotherapy facility.

PubMed

Zavgorodni, S F

2001-09-01

With modern urbanization trends, situations occur where a general-purpose multi-storey building would have to be constructed adjacent to a radiotherapy facility. In cases where the building would not be in the primary x-ray beam, "skyshine" radiation is normally accounted for. The radiation scattered from the roof side-wise towards the building can also be a major contributing factor. However, neither the NCRP reports nor recently published literature considered this. The current paper presents a simple formula to calculate the dose contribution from scattered radiation in such circumstances. This equation includes workload, roof thickness, field size, distance to the reference point and a normalized angular photon distribution function f(theta), where theta is the angle between central axis of the primary beam and photon direction. The latter was calculated by the Monte Carlo method (EGS4 code) for each treatment machine in our department. For angles theta exceeding approximately 20 degrees (i.e., outside the primary beam and its penumbra) the angular distribution function f(theta) was found to have little dependence on the shielding barrier thickness and the beam energy. An analytical approximation of this function has been obtained. Measurements have been performed to verify this calculation technique. An agreement within 40% was found between calculated and measured dose rates. The latter combined the scattered radiation and the dose from "skyshine" radiation. Some overestimation of the dose resulted from uncertainties in the radiotherapy building drawings and in evaluation of the "skyshine" contribution.

Dynamic gadoxetate-enhanced MRI for the assessment of total and segmental liver function and volume in primary sclerosing cholangitis.

PubMed

Nilsson, Henrik; Blomqvist, Lennart; Douglas, Lena; Nordell, Anders; Jacobsson, Hans; Hagen, Karin; Bergquist, Annika; Jonas, Eduard

2014-04-01

To evaluate dynamic hepatocyte-specific contrast-enhanced MRI (DHCE-MRI) for the assessment of global and segmental liver volume and function in patients with primary sclerosing cholangitis (PSC), and to explore the heterogeneous distribution of liver function in this patient group. Twelve patients with primary sclerosing cholangitis (PSC) and 20 healthy volunteers were examined using DHCE-MRI with Gd-EOB-DTPA. Segmental and total liver volume were calculated, and functional parameters (hepatic extraction fraction [HEF], input relative blood-flow [irBF], and mean transit time [MTT]) were calculated in each liver voxel using deconvolutional analysis. In each study subject, and incongruence score (IS) was constructed to describe the mismatch between segmental function and volume. Among patients, the liver function parameters were correlated to bile duct obstruction and to established scoring models for liver disease. Liver function was significantly more heterogeneously distributed in the patient group (IS 1.0 versus 0.4). There were significant correlations between biliary obstruction and segmental functional parameters (HEF rho -0.24; irBF rho -0.45), and the Mayo risk score correlated significantly with the total liver extraction capacity of Gd-EOB-DTPA (rho -0.85). The study demonstrates a new method to quantify total and segmental liver function using DHCE-MRI in patients with PSC. Copyright © 2013 Wiley Periodicals, Inc.

Calculations of the heights, periods, profile parameters, and energy spectra of wind waves

NASA Technical Reports Server (NTRS)

Korneva, L. A.

1975-01-01

Sea wave behavior calculations require the precalculation of wave elements as well as consideration of the spectral functions of ocean wave formation. The spectrum of the random wave process is largely determined by the distribution of energy in the actual wind waves observed on the surface of the sea as expressed in statistical and spectral characteristics of the sea swell.

The Momentum Distribution of Liquid ⁴He

DOE PAGES

Prisk, T. R.; Bryan, M. S.; Sokol, P. E.; ...

2017-07-24

We report a high-resolution neutron Compton scattering study of liquid ⁴He under milli-Kelvin temperature control. To interpret the scattering data, we performed Quantum Monte Carlo calculations of the atomic momentum distribution and final state effects for the conditions of temperature and density considered in the experiment. There is excellent agreement between the observed scattering and ab initio calculations of its lineshape at all temperatures. We also used model fit functions to obtain from the scattering data empirical estimates of the average atomic kinetic energy and Bose condensate fraction. These quantities are also in excellent agreement with ab initio calculations. Wemore » conclude that contemporary Quantum Monte Carlo methods can furnish accurate predictions for the properties of Bose liquids, including the condensate fraction, close to the superfluid transition temperature.« less

Semi-NLO production of Higgs bosons in the framework of kt-factorization using KMR unintegrated parton distributions

NASA Astrophysics Data System (ADS)

Modarres, M.; Masouminia, M. R.; Aminzadeh Nik, R.; Hosseinkhani, H.; Olanj, N.

2018-01-01

The cross-section for the production of the Standard Model Higgs boson has been calculated using a mixture of LO and NLO partonic diagrams and the unintegrated parton distribution functions (UPDF) of the Kimber-Martin-Ryskin (KMR) from the kt-factorization framework. The UPDF are prepared using the phenomenological libraries of Martin-Motylinski-Harland Lang-Thorne (MMHT 2014). The results are compared against the existing experimental data from the CMS and the ATLAS collaborations and available pQCD calculation. It is shown that, while the present calculation is in agreement with the experimental data, it is comparable with the pQCD results. It is also concluded that the K-factor approximation is comparable with the semi-NLOkt-factorization predictions.

Vector-Boson Fusion Higgs Production at Three Loops in QCD.

PubMed

Dreyer, Frédéric A; Karlberg, Alexander

2016-08-12

We calculate the next-to-next-to-next-to-leading-order (N^{3}LO) QCD corrections to inclusive vector-boson fusion Higgs production at proton colliders, in the limit in which there is no color exchange between the hadronic systems associated with the two colliding protons. We also provide differential cross sections for the Higgs transverse momentum and rapidity distributions. We find that the corrections are at the 1‰-2‰ level, well within the scale uncertainty of the next-to-next-to-leading-order calculation. The associated scale uncertainty of the N^{3}LO calculation is typically found to be below the 2‰ level. We also consider theoretical uncertainties due to missing higher order parton distribution functions, and provide an estimate of their importance.

A new method for calculating differential distributions directly in Mellin space

NASA Astrophysics Data System (ADS)

Mitov, Alexander

2006-12-01

We present a new method for the calculation of differential distributions directly in Mellin space without recourse to the usual momentum-fraction (or z-) space. The method is completely general and can be applied to any process. It is based on solving the integration-by-parts identities when one of the powers of the propagators is an abstract number. The method retains the full dependence on the Mellin variable and can be implemented in any program for solving the IBP identities based on algebraic elimination, like Laporta. General features of the method are: (1) faster reduction, (2) smaller number of master integrals compared to the usual z-space approach and (3) the master integrals satisfy difference instead of differential equations. This approach generalizes previous results related to fully inclusive observables like the recently calculated three-loop space-like anomalous dimensions and coefficient functions in inclusive DIS to more general processes requiring separate treatment of the various physical cuts. Many possible applications of this method exist, the most notable being the direct evaluation of the three-loop time-like splitting functions in QCD.

Calculation of low-Z impurity pellet induced fluxes of charge exchange neutral particles escaping from magnetically confined toroidal plasmas.

PubMed

Goncharov, P R; Ozaki, T; Sudo, S; Tamura, N; Tolstikhina, I Yu; Sergeev, V Yu

2008-10-01

Measurements of energy- and time-resolved neutral hydrogen and helium fluxes from an impurity pellet ablation cloud, referred to as pellet charge exchange or PCX experiments, can be used to study local fast ion energy distributions in fusion plasmas. The estimation of the local distribution function f(i)(E) of fast ions entering the cloud requires knowledge of both the fraction F(0)(E) of incident ions exiting the cloud as neutral atoms and the attenuation factor A(E,rho) describing the loss of fast atoms in the plasma. Determination of A(E,rho), in turn, requires the total stopping cross section sigma(loss) of neutral atoms in the plasma and the Jacobian reflecting the measurement geometry and the magnetic surface shape. The obtained functions F(0)(E) and A(E,rho) enter multiplicatively into the probability density for escaping neutral particle kinetic energy. A general calculation scheme has been developed and realized as a FORTRAN code, which is to be applied for the calculation of f(i)(E) from PCX experimental results obtained with low-Z impurity pellets.

Spatial Distribution of Oxygen Chemical Potential under Potential Gradients and Theoretical Maximum Power Density with 8YSZ Electrolyte

NASA Astrophysics Data System (ADS)

Lim, Dae-Kwang; Im, Ha-Ni; Song, Sun-Ju

2016-01-01

The maximum power density of SOFC with 8YSZ electrolyte as the function of thickness was calculated by integrating partial conductivities of charge carriers under various DC bias conditions at a fixed oxygen chemical potential gradient at both sides of the electrolyte. The partial conductivities were successfully taken using the Hebb-Wagner polarization method as a function of temperature and oxygen partial pressure, and the spatial distribution of oxygen partial pressure across the electrolyte was calculated based on Choudhury and Patterson’s model by considering zero electrode polarization. At positive voltage conditions corresponding to SOFC and SOEC, the high conductivity region was expanded, but at negative cell voltage condition, the low conductivity region near n-type to p-type transition was expanded. In addition, the maximum power density calculated from the current-voltage characteristic showed approximately 5.76 W/cm2 at 700 oC with 10 μm thick-8YSZ, while the oxygen partial pressure of the cathode and anode sides maintained ≈0.21 and 10-22 atm.

Theoretical Calculation of the Electron Transport Parameters and Energy Distribution Function for CF3I with noble gases mixtures using Monte Carlo simulation program

NASA Astrophysics Data System (ADS)

Jawad, Enas A.

2018-05-01

In this paper, The Monte Carlo simulation program has been used to calculation the electron energy distribution function (EEDF) and electric transport parameters for the gas mixtures of The trif leoroiodo methane (CF3I) ‘environment friendly’ with a noble gases (Argon, Helium, kryptos, Neon and Xenon). The electron transport parameters are assessed in the range of E/N (E is the electric field and N is the gas number density of background gas molecules) between 100 to 2000Td (1 Townsend = 10-17 V cm2) at room temperature. These parameters, namely are electron mean energy (ε), the density –normalized longitudinal diffusion coefficient (NDL) and the density –normalized mobility (μN). In contrast, the impact of CF3I in the noble gases mixture is strongly apparent in the values for the electron mean energy, the density –normalized longitudinal diffusion coefficient and the density –normalized mobility. Note in the results of the calculation agreed well with the experimental results.

Ab initio study on the structural and electronic properties of water surrounding a multifunctional nanoprobe

NASA Astrophysics Data System (ADS)

Xia, Xiuli; Shao, Yuanzhi

2018-02-01

We report the magneto-electric behavior of a dual-modality biomedical nanoprobe, a ternary nanosystem consisting of gold and gadolinia clusters and water molecules, with the effect of both nanoclusters on the structural and electronic properties of water. The hydrogen-oxygen bond lengths and angles as well as electronic charges of water molecules surrounding both nanoclusters were calculated using Hubbard U corrected density functional theory aided by molecular dynamics approach. The calculations reveal existence of a magneto-electric interaction between gold and gadolinium oxide nanoclusters, which influences the physical properties of surrounding water remarkably. A broader (narrower) distribution of Hsbnd O bond lengths (Hsbnd Osbnd H bond angles) was observed at the presence of either gold or gadolinia nanoclusters. The presence of Gd6O9 cluster leads to the larger charges of neighbour oxygen atoms. The distribution of oxygen atom charges becomes border when both Gd6O9 and Au13 clusters coexist. Ab initio calculation provides a feasible approach to explore the most essential interactions among functional components of a multimodal nanoprobe applied in aqueous environment.

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

NASA Astrophysics Data System (ADS)

Legler, C. R.; Brown, N. R.; Dunbar, R. A.; Harness, M. D.; Nguyen, K.; Oyewole, O.; Collier, W. B.

2015-06-01

The Scaled Quantum Mechanical (SQM) method of scaling calculated force constants to predict theoretically calculated vibrational frequencies is expanded to include a broad array of polarized and augmented basis sets based on the split valence 6-31G and 6-311G basis sets with the B3LYP density functional. Pulay's original choice of a single polarized 6-31G(d) basis coupled with a B3LYP functional remains the most computationally economical choice for scaled frequency calculations. But it can be improved upon with additional polarization functions and added diffuse functions for complex molecular systems. The new scale factors for the B3LYP density functional and the 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p), 6-311G++(d,p), 6-311G(2d,p), 6-311G++(2d,p), 6-311G++(df,p) basis sets are shown. The double d polarized models did not perform as well and the source of the decreased accuracy was investigated. An alternate system of generating internal coordinates that uses the out-of plane wagging coordinate whenever it is possible; makes vibrational assignments via potential energy distributions more meaningful. Automated software to produce SQM scaled vibrational calculations from different molecular orbital packages is presented.

Finite Element Analysis of Surface Residual Stress in Functionally Gradient Cemented Carbide Tool

NASA Astrophysics Data System (ADS)

Su, Chuangnan; Liu, Deshun; Tang, Siwen; Li, Pengnan; Qiu, Xinyi

2018-03-01

A component distribution model is proposed for three-component functionally gradient cemented carbide (FGCC) based on electron probe microanalysis results obtained for gradient layer thickness, microstructure, and elemental distribution. The residual surface stress of FGCC-T5 tools occurring during the fabrication process is analyzed using an ANSYS-implemented finite element method (FEM) and X-ray diffraction. A comparison of the experimental and calculated values verifies the feasibility of using FEM to analyze the residual surface stress in FGCC-T5 tools. The effects of the distribution index, geometrical shape, substrate thickness, gradient layer thickness, and position of the cobalt-rich layer on residual surface stress are studied in detail.

Green function of the double-fractional Fokker-Planck equation: path integral and stochastic differential equations.

PubMed

Kleinert, H; Zatloukal, V

2013-11-01

The statistics of rare events, the so-called black-swan events, is governed by non-Gaussian distributions with heavy power-like tails. We calculate the Green functions of the associated Fokker-Planck equations and solve the related stochastic differential equations. We also discuss the subject in the framework of path integration.

Development of activity pencil beam algorithm using measured distribution data of positron emitter nuclei generated by proton irradiation of targets containing (12)C, (16)O, and (40)Ca nuclei in preparation of clinical application.

PubMed

Miyatake, Aya; Nishio, Teiji; Ogino, Takashi

2011-10-01

The purpose of this study is to develop a new calculation algorithm that is satisfactory in terms of the requirements for both accuracy and calculation time for a simulation of imaging of the proton-irradiated volume in a patient body in clinical proton therapy. The activity pencil beam algorithm (APB algorithm), which is a new technique to apply the pencil beam algorithm generally used for proton dose calculations in proton therapy to the calculation of activity distributions, was developed as a calculation algorithm of the activity distributions formed by positron emitter nuclei generated from target nuclear fragment reactions. In the APB algorithm, activity distributions are calculated using an activity pencil beam kernel. In addition, the activity pencil beam kernel is constructed using measured activity distributions in the depth direction and calculations in the lateral direction. (12)C, (16)O, and (40)Ca nuclei were determined as the major target nuclei that constitute a human body that are of relevance for calculation of activity distributions. In this study, "virtual positron emitter nuclei" was defined as the integral yield of various positron emitter nuclei generated from each target nucleus by target nuclear fragment reactions with irradiated proton beam. Compounds, namely, polyethylene, water (including some gelatin) and calcium oxide, which contain plenty of the target nuclei, were irradiated using a proton beam. In addition, depth activity distributions of virtual positron emitter nuclei generated in each compound from target nuclear fragment reactions were measured using a beam ON-LINE PET system mounted a rotating gantry port (BOLPs-RGp). The measured activity distributions depend on depth or, in other words, energy. The irradiated proton beam energies were 138, 179, and 223 MeV, and measurement time was about 5 h until the measured activity reached the background level. Furthermore, the activity pencil beam data were made using the activity pencil beam kernel, which was composed of the measured depth data and the lateral data including multiple Coulomb scattering approximated by the Gaussian function, and were used for calculating activity distributions. The data of measured depth activity distributions for every target nucleus by proton beam energy were obtained using BOLPs-RGp. The form of the depth activity distribution was verified, and the data were made in consideration of the time-dependent change of the form. Time dependence of an activity distribution form could be represented by two half-lives. Gaussian form of the lateral distribution of the activity pencil beam kernel was decided by the effect of multiple Coulomb scattering. Thus, the data of activity pencil beam involving time dependence could be obtained in this study. The simulation of imaging of the proton-irradiated volume in a patient body using target nuclear fragment reactions was feasible with the developed APB algorithm taking time dependence into account. With the use of the APB algorithm, it was suggested that a system of simulation of activity distributions that has levels of both accuracy and calculation time appropriate for clinical use can be constructed.

Statistics of baryon correlation functions in lattice QCD

NASA Astrophysics Data System (ADS)

Wagman, Michael L.; Savage, Martin J.; Nplqcd Collaboration

2017-12-01

A systematic analysis of the structure of single-baryon correlation functions calculated with lattice QCD is performed, with a particular focus on characterizing the structure of the noise associated with quantum fluctuations. The signal-to-noise problem in these correlation functions is shown, as long suspected, to result from a sign problem. The log-magnitude and complex phase are found to be approximately described by normal and wrapped normal distributions respectively. Properties of circular statistics are used to understand the emergence of a large time noise region where standard energy measurements are unreliable. Power-law tails in the distribution of baryon correlation functions, associated with stable distributions and "Lévy flights," are found to play a central role in their time evolution. A new method of analyzing correlation functions is considered for which the signal-to-noise ratio of energy measurements is constant, rather than exponentially degrading, with increasing source-sink separation time. This new method includes an additional systematic uncertainty that can be removed by performing an extrapolation, and the signal-to-noise problem reemerges in the statistics of this extrapolation. It is demonstrated that this new method allows accurate results for the nucleon mass to be extracted from the large-time noise region inaccessible to standard methods. The observations presented here are expected to apply to quantum Monte Carlo calculations more generally. Similar methods to those introduced here may lead to practical improvements in analysis of noisier systems.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Electrostatic field and charge distribution in small charged dielectric droplets

NASA Astrophysics Data System (ADS)

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.

Theoretical study on the vibrational spectra of methoxy- and formyl-dihydroxy- trans-stilbenes and their hydrolytic equilibria

NASA Astrophysics Data System (ADS)

Molnár, Viktor; Billes, Ferenc; Tyihák, Ernő; Mikosch, Hans

2008-02-01

Compounds formed by exchanging one of the resveratrol hydroxy groups to methoxy or formyl groups are biologically important. Quantum chemical DFT calculations were applied for the simulation of some of their properties. Their optimized structures and charge distributions were computed. Based on the calculated vibrational force constants and optimized molecular structure infrared and Raman spectra were calculated. The characteristics of the vibrational modes were determined by normal coordinate analysis. Applying the calculated thermodynamic functions also for resveratrol, methanol, formaldehyde and water, thermodynamic equilibria were calculated for the equilibria between resveratrol and its methyl and formyl substituted derivatives, respectively.

The decline and fall of Type II error rates

Treesearch

Steve Verrill; Mark Durst

2005-01-01

For general linear models with normally distributed random errors, the probability of a Type II error decreases exponentially as a function of sample size. This potentially rapid decline reemphasizes the importance of performing power calculations.

Generalized Wishart Mixtures for Unsupervised Classification of PolSAR Data

NASA Astrophysics Data System (ADS)

Li, Lan; Chen, Erxue; Li, Zengyuan

2013-01-01

This paper presents an unsupervised clustering algorithm based upon the expectation maximization (EM) algorithm for finite mixture modelling, using the complex wishart probability density function (PDF) for the probabilities. The mixture model enables to consider heterogeneous thematic classes which could not be better fitted by the unimodal wishart distribution. In order to make it fast and robust to calculate, we use the recently proposed generalized gamma distribution (GΓD) for the single polarization intensity data to make the initial partition. Then we use the wishart probability density function for the corresponding sample covariance matrix to calculate the posterior class probabilities for each pixel. The posterior class probabilities are used for the prior probability estimates of each class and weights for all class parameter updates. The proposed method is evaluated and compared with the wishart H-Alpha-A classification. Preliminary results show that the proposed method has better performance.

Estimation of the lower and upper bounds on the probability of failure using subset simulation and random set theory

NASA Astrophysics Data System (ADS)

Alvarez, Diego A.; Uribe, Felipe; Hurtado, Jorge E.

2018-02-01

Random set theory is a general framework which comprises uncertainty in the form of probability boxes, possibility distributions, cumulative distribution functions, Dempster-Shafer structures or intervals; in addition, the dependence between the input variables can be expressed using copulas. In this paper, the lower and upper bounds on the probability of failure are calculated by means of random set theory. In order to accelerate the calculation, a well-known and efficient probability-based reliability method known as subset simulation is employed. This method is especially useful for finding small failure probabilities in both low- and high-dimensional spaces, disjoint failure domains and nonlinear limit state functions. The proposed methodology represents a drastic reduction of the computational labor implied by plain Monte Carlo simulation for problems defined with a mixture of representations for the input variables, while delivering similar results. Numerical examples illustrate the efficiency of the proposed approach.

A single molecule rectifier with strong push-pull coupling

NASA Astrophysics Data System (ADS)

Saraiva-Souza, Aldilene; Macedo de Souza, Fabricio; Aleixo, Vicente F. P.; Girão, Eduardo Costa; Filho, Josué Mendes; Meunier, Vincent; Sumpter, Bobby G.; Souza Filho, Antônio Gomes; Del Nero, Jordan

2008-11-01

We theoretically investigate the electronic charge transport in a molecular system composed of a donor group (dinitrobenzene) coupled to an acceptor group (dihydrophenazine) via a polyenic chain (unsaturated carbon bridge). Ab initio calculations based on the Hartree-Fock approximations are performed to investigate the distribution of electron states over the molecule in the presence of an external electric field. For small bridge lengths (n =0-3) we find a homogeneous distribution of the frontier molecular orbitals, while for n >3 a strong localization of the lowest unoccupied molecular orbital is found. The localized orbitals in between the donor and acceptor groups act as conduction channels when an external electric field is applied. We also calculate the rectification behavior of this system by evaluating the charge accumulated in the donor and acceptor groups as a function of the external electric field. Finally, we propose a phenomenological model based on nonequilibrium Green's function to rationalize the ab initio findings.

Prediction of crosslink density of solid propellant binders. [curing of elastomers

NASA Technical Reports Server (NTRS)

Marsh, H. E., Jr.

1976-01-01

A quantitative theory is outlined which allows calculation of crosslink density of solid propellant binders from a small number of predetermined parameters such as the binder composition, the functionality distributions of the ingredients, and the extent of the curing reaction. The parameter which is partly dependent on process conditions is the extent of reaction. The proposed theoretical model is verified by independent measurement of effective chain concentration and sol and gel fractions in simple compositions prepared from model compounds. The model is shown to correlate tensile data with composition in the case of urethane-cured polyether and certain solid propellants. A formula for the branching coefficient is provided according to which if one knows the functionality distributions of the ingredients and the corresponding equivalent weights and can measure or predict the extent of reaction, he can calculate the branching coefficient of such a system for any desired composition.

New force field for molecular simulation of guanidinium-based ionic liquids.

PubMed

Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian

2006-06-22

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N,N,N',N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include (1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and (2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics (MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.

Application of the three-component bidirectional reflectance distribution function model to Monte Carlo calculation of spectral effective emissivities of nonisothermal blackbody cavities.

PubMed

Prokhorov, Alexander; Prokhorova, Nina I

2012-11-20

We applied the bidirectional reflectance distribution function (BRDF) model consisting of diffuse, quasi-specular, and glossy components to the Monte Carlo modeling of spectral effective emissivities for nonisothermal cavities. A method for extension of a monochromatic three-component (3C) BRDF model to a continuous spectral range is proposed. The initial data for this method are the BRDFs measured in the plane of incidence at a single wavelength and several incidence angles and directional-hemispherical reflectance measured at one incidence angle within a finite spectral range. We proposed the Monte Carlo algorithm for calculation of spectral effective emissivities for nonisothermal cavities whose internal surface is described by the wavelength-dependent 3C BRDF model. The results obtained for a cylindroconical nonisothermal cavity are discussed and compared with results obtained using the conventional specular-diffuse model.

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

NASA Astrophysics Data System (ADS)

Yuryev, A. A.; Gelchinski, B. R.; Vatolin, N. A.

2018-03-01

The specific features pertinent to the temperature dependence of the electronic and atomic properties of liquid bismuth that have been observed in experiments are investigated according to the ab initio molecular dynamics method using the SIESTA open software package. The density of electronic states, the radial distribution function of atoms, and the self-diffusion coefficient are calculated for the temperature range from the melting point equal to 545 K to 1500 K. The calculated data are in good agreement with the experimental data. It is found that the position of the first peak in the radial distribution function of atoms and the self-diffusion coefficient are characterized by a nonmonotonic dependence under the conditions of superheating by approximately 150 K above the melting temperature. In the authors' opinion, this dependence feature is attributed to a change in the liquid short-range order structure.

streamgap-pepper: Effects of peppering streams with many small impacts

NASA Astrophysics Data System (ADS)

Bovy, Jo; Erkal, Denis; Sanders, Jason

2017-02-01

streamgap-pepper computes the effect of subhalo fly-bys on cold tidal streams based on the action-angle representation of streams. A line-of-parallel-angle approach is used to calculate the perturbed distribution function of a given stream segment by undoing the effect of all impacts. This approach allows one to compute the perturbed stream density and track in any coordinate system in minutes for realizations of the subhalo distribution down to 10^5 Msun, accounting for the stream's internal dispersion and overlapping impacts. This code uses galpy (ascl:1411.008) and the streampepperdf.py galpy extension, which implements the fast calculation of the perturbed stream structure.

An effective algorithm for calculating the Chandrasekhar function

NASA Astrophysics Data System (ADS)

Jablonski, A.

2012-08-01

Numerical values of the Chandrasekhar function are needed with high accuracy in evaluations of theoretical models describing electron transport in condensed matter. An algorithm for such calculations should be possibly fast and also accurate, e.g. an accuracy of 10 decimal digits is needed for some applications. Two of the integral representations of the Chandrasekhar function are prospective for constructing such an algorithm, but suitable transformations are needed to obtain a rapidly converging quadrature. A mixed algorithm is proposed in which the Chandrasekhar function is calculated from two algorithms, depending on the value of one of the arguments. Catalogue identifier: AEMC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 567 No. of bytes in distributed program, including test data, etc.: 4444 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any computer with a FORTRAN 90 compiler Operating system: Linux, Windows 7, Windows XP RAM: 0.6 Mb Classification: 2.4, 7.2 Nature of problem: An attempt has been made to develop a subroutine that calculates the Chandrasekhar function with high accuracy, of at least 10 decimal places. Simultaneously, this subroutine should be very fast. Both requirements stem from the theory of electron transport in condensed matter. Solution method: Two algorithms were developed, each based on a different integral representation of the Chandrasekhar function. The final algorithm is edited by mixing these two algorithms and by selecting ranges of the argument ω in which performance is the fastest. Restrictions: Two input parameters for the Chandrasekhar function, x and ω (notation used in the code), are restricted to the range: 0⩽x⩽1 and 0⩽ω⩽1, which is sufficient in numerous applications. Unusual features: The program uses the Romberg quadrature for integration. This quadrature is applicable to integrands that satisfy several requirements (the integrand does not vary rapidly and does not change sign in the integration interval; furthermore, the integrand is finite at the endpoints). Consequently, the analyzed integrands were transformed so that these requirements were satisfied. In effect, one can conveniently control the accuracy of integration. Although the desired fractional accuracy was set at 10-10, the obtained accuracy of the Chandrasekhar function was much higher, typically 13 decimal places. Running time: Between 0.7 and 5 milliseconds for one pair of arguments of the Chandrasekhar function.

Vibrational and electronic spectroscopic studies of melatonin

NASA Astrophysics Data System (ADS)

Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.

2014-01-01

We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

Lateral and Time Distributions of Extensive Air Showers for CHICOS

NASA Astrophysics Data System (ADS)

Jillings, C. J.; Wells, D.; Chan, K. C.; Hill, J.; Falkowski, B.; Sepikas, J.

2005-04-01

We report results of a series of detailed Monte-Carlo calculations to determine the density and arrival-time distribution of charged particles in extensive air showers. We have parameterized both distributions as a function of distance from the shower axis, energy of the primary cosmic-ray proton, and incident zenith angle. Muons and electrons are parameterized separately. These parameterizations can be easily used in maximum-likelihood reconstruction of air showers. Calculations were performed for primary energies between 10^18 and 10^21eV and zenith angles out to approximately 50^o. The calculations are appropriate for the California High School Cosmic Ray Observatory: a 400 km^2 array of scintillation detectors in Los Angeles county. The average elevation of the array is approximately 250 meters above sea level. Currently 64 of 90 sites are operational. The array will be completed this year. We thank the NSF, the CURE program at the Jet Propulsion Laboratory, the SURF program at Caltech, and the Chinese University of Hong Kong.

Percent area coverage through image analysis

NASA Astrophysics Data System (ADS)

Wong, Chung M.; Hong, Sung M.; Liu, De-Ling

2016-09-01

The notion of percent area coverage (PAC) has been used to characterize surface cleanliness levels in the spacecraft contamination control community. Due to the lack of detailed particle data, PAC has been conventionally calculated by multiplying the particle surface density in predetermined particle size bins by a set of coefficients per MIL-STD-1246C. In deriving the set of coefficients, the surface particle size distribution is assumed to follow a log-normal relation between particle density and particle size, while the cross-sectional area function is given as a combination of regular geometric shapes. For particles with irregular shapes, the cross-sectional area function cannot describe the true particle area and, therefore, may introduce error in the PAC calculation. Other errors may also be introduced by using the lognormal surface particle size distribution function that highly depends on the environmental cleanliness and cleaning process. In this paper, we present PAC measurements from silicon witness wafers that collected fallouts from a fabric material after vibration testing. PAC calculations were performed through analysis of microscope images and compare them to values derived through the MIL-STD-1246C method. Our results showed that the MIL-STD-1246C method does provide a reasonable upper bound to the PAC values determined through image analysis, in particular for PAC values below 0.1.

Calculation of broadband time histories of ground motion: Comparison of methods and validation using strong-ground motion from the 1994 Northridge earthquake

USGS Publications Warehouse

Hartzell, S.; Harmsen, S.; Frankel, A.; Larsen, S.

1999-01-01

This article compares techniques for calculating broadband time histories of ground motion in the near field of a finite fault by comparing synthetics with the strong-motion data set for the 1994 Northridge earthquake. Based on this comparison, a preferred methodology is presented. Ground-motion-simulation techniques are divided into two general methods: kinematic- and composite-fault models. Green's functions of three types are evaluated: stochastic, empirical, and theoretical. A hybrid scheme is found to give the best fit to the Northridge data. Low frequencies ( 1 Hz) are calculated using a composite-fault model with a fractal subevent size distribution and stochastic, bandlimited, white-noise Green's functions. At frequencies below 1 Hz, theoretical elastic-wave-propagation synthetics introduce proper seismic-phase arrivals of body waves and surface waves. The 3D velocity structure more accurately reproduces record durations for the deep sedimentary basin structures found in the Los Angeles region. At frequencies above 1 Hz, scattering effects become important and wave propagation is more accurately represented by stochastic Green's functions. A fractal subevent size distribution for the composite fault model ensures an ??-2 spectral shape over the entire frequency band considered (0.1-20 Hz).

Simulation-based Bayesian inference for latent traits of item response models: Introduction to the ltbayes package for R.

PubMed

Johnson, Timothy R; Kuhn, Kristine M

2015-12-01

This paper introduces the ltbayes package for R. This package includes a suite of functions for investigating the posterior distribution of latent traits of item response models. These include functions for simulating realizations from the posterior distribution, profiling the posterior density or likelihood function, calculation of posterior modes or means, Fisher information functions and observed information, and profile likelihood confidence intervals. Inferences can be based on individual response patterns or sets of response patterns such as sum scores. Functions are included for several common binary and polytomous item response models, but the package can also be used with user-specified models. This paper introduces some background and motivation for the package, and includes several detailed examples of its use.

Influence of particle size distribution on reflected and transmitted light from clouds.

PubMed

Kattawar, G W; Plass, G N

1968-05-01

The light reflected and transmitted from clouds with various drop size distributions is calculated by a Monte Carlo technique. Six different models are used for the drop size distribution: isotropic, Rayleigh, haze continental, haze maritime, cumulus, and nimbostratus. The scattering function for each model is calculated from the Mie theory. In general, the reflected and transmitted radiances for the isotropic and Rayleigh models tend to be similar, as are those for the various haze and cloud models. The reflected radiance is less for the haze and cloud models than for the isotropic and Rayleigh models/except for an angle of incidence near the horizon when it is larger around the incident beam direction. The transmitted radiance is always much larger for the haze and cloud models near the incident direction; at distant angles it is less for small and moderate optical thicknesses and greater for large optical thicknesses (all comparisons to isotropic and Rayleigh models). The downward flux, cloud albedo, and ean optical path are discussed. The angular spread of the beam as a function of optical thickness is shown for the nimbostratus model.

Calculation of ion distribution functions and neoclassical transport in the edge of single-null divertor tokamaks

NASA Astrophysics Data System (ADS)

Rognlien, T. D.; Cohen, R. H.; Xu, X. Q.

2007-11-01

The ion distribution function in the H-mode pedestal region and outward across the magnetic separatrix is expected to have a substantial non-Maxwellian character owing to the large banana orbits and steep gradients in temperature and density. The 4D (2r,2v) version of the TEMPEST continuum gyrokinetic code is used with a Coulomb collision model to calculate the ion distribution in a single-null tokamak geometry throughout the pedestal/scrape-off-layer regions. The mean density, parallel velocity, and energy radial profiles are shown at various poloidal locations. The collisions cause neoclassical energy transport through the pedestal that is then lost to the divertor plates along the open field lines outside the separatrix. The resulting heat flux profiles at the inner and outer divertor plates are presented and discussed, including asymmetries that depend on the B-field direction. Of particular focus is the effect on ion profiles and fluxes of a radial electric field exhibiting a deep well just inside the separatrix, which reduces the width of the banana orbits by the well-known squeezing effect.

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

Numerical solution of Boltzmann tranport equation for TEA CO 2 laser having nitrogen-lean gas mixtures to predict laser characteristics and gas lifetime

NASA Astrophysics Data System (ADS)

Kumar, Manoj; Khare, Jai; Nath, A. K.

2007-02-01

Selective laser isotope separation by TEA CO 2 laser often needs short tail-free pulses. Using laser mixtures having very little nitrogen almost tail free laser pulses can be generated. The laser pulse characteristics and its gas lifetime is an important issue for long-term laser operation. Boltzmann transport equation is therefore solved numerically for TEA CO 2 laser gas mixtures having very little nitrogen to predict electron energy distribution function (EEDF). The distribution function is used to calculate various excitation and dissociation rate of CO 2 to predict laser pulse characteristics and laser gas lifetime, respectively. Laser rate equations have been solved with the calculated excitation rates for numerically evaluated discharge current and voltage profiles to calculate laser pulse shape. The calculated laser pulse shape and duration are in good agreement with the measured laser characteristics. The gas lifetime is estimated by integrating the equation governing the dissociation of CO 2. An experimental study of gas lifetime was carried out using quadrapole mass analyzer for such mixtures to estimate the O 2 being produced due to dissociation of CO 2 in the pulse discharge. The theoretically calculated O 2 concentration in the laser gas mixture matches with experimentally observed value. In the present TEA CO 2 laser system, for stable discharge the O 2 concentration should be below 0.2%.

Probabilistic material degradation model for aerospace materials subjected to high temperature, mechanical and thermal fatigue, and creep

NASA Technical Reports Server (NTRS)

Boyce, L.

1992-01-01

A probabilistic general material strength degradation model has been developed for structural components of aerospace propulsion systems subjected to diverse random effects. The model has been implemented in two FORTRAN programs, PROMISS (Probabilistic Material Strength Simulator) and PROMISC (Probabilistic Material Strength Calibrator). PROMISS calculates the random lifetime strength of an aerospace propulsion component due to as many as eighteen diverse random effects. Results are presented in the form of probability density functions and cumulative distribution functions of lifetime strength. PROMISC calibrates the model by calculating the values of empirical material constants.

Higher Order Heavy Quark Corrections to Deep-Inelastic Scattering

NASA Astrophysics Data System (ADS)

Blümlein, Johannes; DeFreitas, Abilio; Schneider, Carsten

2015-04-01

The 3-loop heavy flavor corrections to deep-inelastic scattering are essential for consistent next-to-next-to-leading order QCD analyses. We report on the present status of the calculation of these corrections at large virtualities Q2. We also describe a series of mathematical, computer-algebraic and combinatorial methods and special function spaces, needed to perform these calculations. Finally, we briefly discuss the status of measuring αs (MZ), the charm quark mass mc, and the parton distribution functions at next-to-next-to-leading order from the world precision data on deep-inelastic scattering.

Method for obtaining electron energy-density functions from Langmuir-probe data using a card-programmable calculator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Longhurst, G.R.

This paper presents a method for obtaining electron energy density functions from Langmuir probe data taken in cool, dense plasmas where thin-sheath criteria apply and where magnetic effects are not severe. Noise is filtered out by using regression of orthogonal polynomials. The method requires only a programmable calculator (TI-59 or equivalent) to implement and can be used for the most general, nonequilibrium electron energy distribution plasmas. Data from a mercury ion source analyzed using this method are presented and compared with results for the same data using standard numerical techniques.

A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.

2018-06-01

It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.

Modeling of microporous silicon betaelectric converter with 63Ni plating in GEANT4 toolkit*

NASA Astrophysics Data System (ADS)

Zelenkov, P. V.; Sidorov, V. G.; Lelekov, E. T.; Khoroshko, A. Y.; Bogdanov, S. V.; Lelekov, A. T.

2016-04-01

The model of electron-hole pairs generation rate distribution in semiconductor is needed to optimize the parameters of microporous silicon betaelectric converter, which uses 63Ni isotope radiation. By using Monte-Carlo methods of GEANT4 software with ultra-low energy electron physics models this distribution in silicon was calculated and approximated with exponential function. Optimal pore configuration was estimated.

A modified weighted function method for parameter estimation of Pearson type three distribution

NASA Astrophysics Data System (ADS)

Liang, Zhongmin; Hu, Yiming; Li, Binquan; Yu, Zhongbo

2014-04-01

In this paper, an unconventional method called Modified Weighted Function (MWF) is presented for the conventional moment estimation of a probability distribution function. The aim of MWF is to estimate the coefficient of variation (CV) and coefficient of skewness (CS) from the original higher moment computations to the first-order moment calculations. The estimators for CV and CS of Pearson type three distribution function (PE3) were derived by weighting the moments of the distribution with two weight functions, which were constructed by combining two negative exponential-type functions. The selection of these weight functions was based on two considerations: (1) to relate weight functions to sample size in order to reflect the relationship between the quantity of sample information and the role of weight function and (2) to allocate more weights to data close to medium-tail positions in a sample series ranked in an ascending order. A Monte-Carlo experiment was conducted to simulate a large number of samples upon which statistical properties of MWF were investigated. For the PE3 parent distribution, results of MWF were compared to those of the original Weighted Function (WF) and Linear Moments (L-M). The results indicate that MWF was superior to WF and slightly better than L-M, in terms of statistical unbiasness and effectiveness. In addition, the robustness of MWF, WF, and L-M were compared by designing the Monte-Carlo experiment that samples are obtained from Log-Pearson type three distribution (LPE3), three parameter Log-Normal distribution (LN3), and Generalized Extreme Value distribution (GEV), respectively, but all used as samples from the PE3 distribution. The results show that in terms of statistical unbiasness, no one method possesses the absolutely overwhelming advantage among MWF, WF, and L-M, while in terms of statistical effectiveness, the MWF is superior to WF and L-M.

Dosimetric characterizations of GZP6 60Co high dose rate brachytherapy sources: application of superimposition method

PubMed Central

Bahreyni Toossi, Mohammad Taghi; Ghorbani, Mahdi; Mowlavi, Ali Asghar; Meigooni, Ali Soleimani

2012-01-01

Background Dosimetric characteristics of a high dose rate (HDR) GZP6 Co-60 brachytherapy source have been evaluated following American Association of Physicists in MedicineTask Group 43U1 (AAPM TG-43U1) recommendations for their clinical applications. Materials and methods MCNP-4C and MCNPX Monte Carlo codes were utilized to calculate dose rate constant, two dimensional (2D) dose distribution, radial dose function and 2D anisotropy function of the source. These parameters of this source are compared with the available data for Ralstron 60Co and microSelectron192Ir sources. Besides, a superimposition method was developed to extend the obtained results for the GZP6 source No. 3 to other GZP6 sources. Results The simulated value for dose rate constant for GZP6 source was 1.104±0.03 cGyh-1U-1. The graphical and tabulated radial dose function and 2D anisotropy function of this source are presented here. The results of these investigations show that the dosimetric parameters of GZP6 source are comparable to those for the Ralstron source. While dose rate constant for the two 60Co sources are similar to that for the microSelectron192Ir source, there are differences between radial dose function and anisotropy functions. Radial dose function of the 192Ir source is less steep than both 60Co source models. In addition, the 60Co sources are showing more isotropic dose distribution than the 192Ir source. Conclusions The superimposition method is applicable to produce dose distributions for other source arrangements from the dose distribution of a single source. The calculated dosimetric quantities of this new source can be introduced as input data to the GZP6 treatment planning system (TPS) and to validate the performance of the TPS. PMID:23077455

Matching the quasiparton distribution in a momentum subtraction scheme

NASA Astrophysics Data System (ADS)

Stewart, Iain W.; Zhao, Yong

2018-03-01

The quasiparton distribution is a spatial correlation of quarks or gluons along the z direction in a moving nucleon which enables direct lattice calculations of parton distribution functions. It can be defined with a nonperturbative renormalization in a regularization independent momentum subtraction scheme (RI/MOM), which can then be perturbatively related to the collinear parton distribution in the MS ¯ scheme. Here we carry out a direct matching from the RI/MOM scheme for the quasi-PDF to the MS ¯ PDF, determining the non-singlet quark matching coefficient at next-to-leading order in perturbation theory. We find that the RI/MOM matching coefficient is insensitive to the ultraviolet region of convolution integral, exhibits improved perturbative convergence when converting between the quasi-PDF and PDF, and is consistent with a quasi-PDF that vanishes in the unphysical region as the proton momentum Pz→∞ , unlike other schemes. This direct approach therefore has the potential to improve the accuracy for converting quasidistribution lattice calculations to collinear distributions.

Polarized structure functions in a constituent quark scenario

NASA Astrophysics Data System (ADS)

Scopetta, Sergio; Vento, Vicente; Traini, Marco

1998-12-01

Using a simple picture of the constituent quark as a composite system of point-like partons, we construct the polarized parton distributions by a convolution between constituent quark momentum distributions and constituent quark structure functions. Using unpolarized data to fix the parameters we achieve good agreement with the polarization experiments for the proton, while not so for the neutron. By relaxing our assumptions for the sea distributions, we define new quark functions for the polarized case, which reproduce well the proton data and are in better agreement with the neutron data. When our results are compared with similar calculations using non-composite constituent quarks the accord with the experiments of the present scheme is impressive. We conclude that, also in the polarized case, DIS data are consistent with a low energy scenario dominated by composite constituents of the nucleon.

Optical Imaging and Radiometric Modeling and Simulation

NASA Technical Reports Server (NTRS)

Ha, Kong Q.; Fitzmaurice, Michael W.; Moiser, Gary E.; Howard, Joseph M.; Le, Chi M.

2010-01-01

OPTOOL software is a general-purpose optical systems analysis tool that was developed to offer a solution to problems associated with computational programs written for the James Webb Space Telescope optical system. It integrates existing routines into coherent processes, and provides a structure with reusable capabilities that allow additional processes to be quickly developed and integrated. It has an extensive graphical user interface, which makes the tool more intuitive and friendly. OPTOOL is implemented using MATLAB with a Fourier optics-based approach for point spread function (PSF) calculations. It features parametric and Monte Carlo simulation capabilities, and uses a direct integration calculation to permit high spatial sampling of the PSF. Exit pupil optical path difference (OPD) maps can be generated using combinations of Zernike polynomials or shaped power spectral densities. The graphical user interface allows rapid creation of arbitrary pupil geometries, and entry of all other modeling parameters to support basic imaging and radiometric analyses. OPTOOL provides the capability to generate wavefront-error (WFE) maps for arbitrary grid sizes. These maps are 2D arrays containing digital sampled versions of functions ranging from Zernike polynomials to combination of sinusoidal wave functions in 2D, to functions generated from a spatial frequency power spectral distribution (PSD). It also can generate optical transfer functions (OTFs), which are incorporated into the PSF calculation. The user can specify radiometrics for the target and sky background, and key performance parameters for the instrument s focal plane array (FPA). This radiometric and detector model setup is fairly extensive, and includes parameters such as zodiacal background, thermal emission noise, read noise, and dark current. The setup also includes target spectral energy distribution as a function of wavelength for polychromatic sources, detector pixel size, and the FPA s charge diffusion modulation transfer function (MTF).

Inversion Analysis of Postseismic Deformation in Poroelastic Material Using Finite Element Method

NASA Astrophysics Data System (ADS)

Kawamoto, S.; Ito, T.; Hirahara, K.

2005-12-01

Following a large earthquake, postseismic deformations in the focal source region have been observed by several geodetic measurements. To explain the postseismic deformations, researchers have proposed some physical mechanisms known as afterslip, viscoelastic relaxation and poroelastic rebound. There are a number of studies about postseismic deformations but for poroelastic rebound. So, we calculated the postseismic deformations caused by afterslip and poroelastic rebound using modified FEM code _eCAMBIOT3D_f originally developed by Geotech. Lab. Gunma University, Japan (2003). The postseismic deformations caused by both afterslip and poroelastic rebound are characteristically different from those caused only by afterslip. This suggests that the slip distributions on the fault estimated from geodetic measurements also change. Because of this, we developed the inversion method that accounts for both afterslip and poroelastic rebound using FEM to estimate the difference of slip distributions on the fault quantitatively. The inversion analysis takes following steps. First, we calculate the coseismic and postseismic response functions on each fault segment induced by the unit slip. Where postseismic response function indicate the poroelastic rebound. Next, we make the observation equations at each time step using the response functions and estimate the spatiotemporal distribution of slip on the fault. In solving this inverse problem, we assume the slip distributions on the fault are smooth in space and time except for rapid change (coseismic change). Because the hyperparameters that control the smoothness of spatial and temporal distributions of slip are needed, we determine the best hyperparameters using ABIC. In this presentation, we introduce the example of analysis results using this method.

A predictive numerical model for potential mapping of the gas hydrate stability zone in the Gulf of Cadiz

NASA Astrophysics Data System (ADS)

Leon, R.; Somoza, L.

2009-04-01

This comunication presents a computational model for mapping the regional 3D distribution in which seafloor gas hydrates would be stable, that is carried out in a Geographical Information System (GIS) environment. The construction of the model is comprised of three primary steps, namely (1) the construction of surfaces for the various variables based on available 3D data (seafloor temperature, geothermal gradient and depth-pressure); (2) the calculation of the gas function equilibrium functions for the various hydrocarbon compositions reported from hydrate and sediment samples; and (3) the calculation of the thickness of the hydrate stability zone. The solution is based on a transcendental function, which is solved iteratively in a GIS environment. The model has been applied in the northernmost continental slope of the Gulf of Cadiz, an area where an abundant supply for hydrate formation, such as extensive hydrocarbon seeps, diapirs and fault structures, is combined with deep undercurrents and a complex seafloor morphology. In the Gulf of Cadiz, model depicts the distribution of the base of the gas hydrate stability zone for both biogenic and thermogenic gas compositions, and explains the geometry and distribution of geological structures derived from gas venting in the Tasyo Field (Gulf of Cadiz) and the generation of BSR levels on the upper continental slope.

DFMSPH14: A C-code for the double folding interaction potential of two spherical nuclei

NASA Astrophysics Data System (ADS)

Gontchar, I. I.; Chushnyakova, M. V.

2016-09-01

This is a new version of the DFMSPH code designed to obtain the nucleus-nucleus potential by using the double folding model (DFM) and in particular to find the Coulomb barrier. The new version uses the charge, proton, and neutron density distributions provided by the user. Also we added an option for fitting the DFM potential by the Gross-Kalinowski profile. The main functionalities of the original code (e.g. the nucleus-nucleus potential as a function of the distance between the centers of mass of colliding nuclei, the Coulomb barrier characteristics, etc.) have not been modified. Catalog identifier: AEFH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 7211 No. of bytes in distributed program, including test data, etc.: 114404 Distribution format: tar.gz Programming language: C Computer: PC and Mac Operation system: Windows XP and higher, MacOS, Unix/Linux Memory required to execute with typical data: below 10 Mbyte Classification: 17.9 Catalog identifier of previous version: AEFH_v1_0 Journal reference of previous version: Comp. Phys. Comm. 181 (2010) 168 Does the new version supersede the previous version?: Yes Nature of physical problem: The code calculates in a semimicroscopic way the bare interaction potential between two colliding spherical nuclei as a function of the center of mass distance. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by an analytical profile (Woods-Saxon or Gross-Kalinowski) near the barrier. Dependence of the barrier parameters upon the characteristics of the effective NN forces (like, e.g. the range of the exchange part of the nuclear term) can be investigated. Method of solution: The nucleus-nucleus potential is calculated using the double folding model with the Coulomb and the effective M3Y NN interactions. For the direct parts of the Coulomb and the nuclear terms, the Fourier transform method is used. In order to calculate the exchange parts, the density matrix expansion method is applied. Typical running time: less than 1 minute. Reason for new version: Many users asked us how to implement their own density distributions in the DFMSPH. Now this option has been added. Also we found that the calculated Double-Folding Potential (DFP) is approximated more accurately by the Gross-Kalinowski (GK) profile. This option has been also added.

Continuous description of fluctuating eccentricities

NASA Astrophysics Data System (ADS)

Blaizot, Jean-Paul; Broniowski, Wojciech; Ollitrault, Jean-Yves

2014-11-01

We consider the initial energy density in the transverse plane of a high energy nucleus-nucleus collision as a random field ρ (x), whose probability distribution P [ ρ ], the only ingredient of the present description, encodes all possible sources of fluctuations. We argue that it is a local Gaussian, with a short-range 2-point function, and that the fluctuations relevant for the calculation of the eccentricities that drive the anisotropic flow have small relative amplitudes. In fact, this 2-point function, together with the average density, contains all the information needed to calculate the eccentricities and their variances, and we derive general model independent expressions for these quantities. The short wavelength fluctuations are shown to play no role in these calculations, except for a renormalization of the short range part of the 2-point function. As an illustration, we compare to a commonly used model of independent sources, and recover the known results of this model.

Compton profiles of NiO and TiO2 obtained from first principles GWA spectral function

NASA Astrophysics Data System (ADS)

S, M. Khidzir; M, F. M. Halid; W, A. T. Wan Abdullah

2016-06-01

In this work, we first use momentum density studies to understand strongly correlated electron behavior, which is typically seen in transition metal oxides. We observe that correlated electron behavior as seen in bulk NiO is due to the Fermi break located in the middle of overlapping spectral functions obtained from a GW (G is Green’s function and W is the screened Coulomb interaction) approximation (GWA) calculation while in the case of TiO2 we can see that the origin of the constant momentum distribution in lower momenta is due to a pile up of spectra before the Fermi energy. These observations are then used to compare our calculated Compton profiles with previous experimental studies of Fukamachi and Limandri. Our calculations for NiO are observed to follow the same trend as the experimental profile but it is seen to have a wide difference in the case of TiO2before the Fermi break. The ground state momentum densities differ significantly from the quasiparticle momentum density, thus stressing the importance of the quasiparticle wave function as the input for the study of charge density and the electron localization function. Finally we perform a calculation of the quasiparticle renormalization function, giving a quantitative description of the discontinuity of the GWA momentum density.

Maximum likelihood estimates, from censored data, for mixed-Weibull distributions

NASA Astrophysics Data System (ADS)

Jiang, Siyuan; Kececioglu, Dimitri

1992-06-01

A new algorithm for estimating the parameters of mixed-Weibull distributions from censored data is presented. The algorithm follows the principle of maximum likelihood estimate (MLE) through the expectation and maximization (EM) algorithm, and it is derived for both postmortem and nonpostmortem time-to-failure data. It is concluded that the concept of the EM algorithm is easy to understand and apply (only elementary statistics and calculus are required). The log-likelihood function cannot decrease after an EM sequence; this important feature was observed in all of the numerical calculations. The MLEs of the nonpostmortem data were obtained successfully for mixed-Weibull distributions with up to 14 parameters in a 5-subpopulation, mixed-Weibull distribution. Numerical examples indicate that some of the log-likelihood functions of the mixed-Weibull distributions have multiple local maxima; therefore, the algorithm should start at several initial guesses of the parameter set.

First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron

NASA Astrophysics Data System (ADS)

Kakehashi, Yoshiro; Chandra, Sumal

2016-04-01

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and quantitatively describes correlated electron systems. Using the theory, we find that the momentum distribution function (MDF) bands of paramagnetic bcc Fe along high-symmetry lines show a large deviation from the Fermi-Dirac function for the d electrons with eg symmetry and yield the momentum-dependent mass enhancement factors. The calculated average mass enhancement m*/m = 1.65 is consistent with low-temperature specific heat data as well as recent angle-resolved photoemission spectroscopy (ARPES) data.

Exclusive π0 electroproduction at W >2 GeV with CLAS

NASA Astrophysics Data System (ADS)

Bedlinskiy, I.; Kubarovsky, V.; Niccolai, S.; Stoler, P.; Adhikari, K. P.; Anderson, M. D.; Anefalos Pereira, S.; Avakian, H.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Batourine, V.; Biselli, A. S.; Boiarinov, S.; Bono, J.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Colaneri, L.; Cole, P. L.; Contalbrigo, M.; Cortes, O.; Crede, V.; D'Angelo, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fleming, J. A.; Forest, T. A.; Garillon, B.; Garçon, M.; Gavalian, G.; Gevorgyan, N.; Ghandilyan, Y.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Golovatch, E.; Gothe, R. W.; Griffioen, K. A.; Guegan, B.; Guo, L.; Hafidi, K.; Hakobyan, H.; Harrison, N.; Hattawy, M.; Hicks, K.; Holtrop, M.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jenkins, D.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Koirala, S.; Kuhn, S. E.; Kuleshov, S. V.; Lenisa, P.; Levine, W. I.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McKinnon, B.; Mirazita, M.; Mokeev, V.; Montgomery, R. A.; Moody, C. I.; Moutarde, H.; Movsisyan, A.; Munoz Camacho, C.; Nadel-Turonski, P.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L. L.; Park, K.; Park, S.; Pasyuk, E.; Phelps, E.; Phelps, W.; Phillips, J. J.; Pisano, S.; Pogorelko, O.; Price, J. W.; Prok, Y.; Protopopescu, D.; Procureur, S.; Puckett, A. J. R.; Raue, B. A.; Ripani, M.; Ritchie, B. G.; Rizzo, A.; Rossi, P.; Roy, P.; Sabatié, F.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Senderovich, I.; Sharabian, Y. G.; Simonyan, A.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Strauch, S.; Sytnik, V.; Tang, W.; Tian, Ye; Ungaro, M.; Vlassov, A. V.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D.; Wei, X.; Weinstein, L. B.; Yurov, M.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, Z. W.; Zonta, I.; CLAS Collaboration

2014-08-01

Exclusive neutral-pion electroproduction (ep→e'p'π0) was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections d4σ/dtdQ2dxBdϕπ and structure functions σT+ɛσL,σTT, and σLT as functions of t were obtained over a wide range of Q2 and xB. The data are compared with Regge and handbag theoretical calculations. Analyses in both frameworks find that a large dominance of transverse processes is necessary to explain the experimental results. For the Regge analysis it is found that the inclusion of vector meson rescattering processes is necessary to bring the magnitude of the calculated and measured structure functions into rough agreement. In the handbag framework, there are two independent calculations, both of which appear to roughly explain the magnitude of the structure functions in terms of transversity generalized parton distributions.

Polonium assimilation and retention in mule deer and pronghorn antelope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sejkora, K.J.

Excretion kinetics and tissue distribution of polonium-210 in mule deer and pronghorn were studied. Each animal in a captive herd of 7 mule deer and 2 pronghorn received an intraruminal injection of 4.4 ..mu..Ci of polonium chloride. Feces and urine were collected periodically over a 43-day period and daily excretion rate for each pathway was regressed as a function of time. Assimilation fractions of 0.40 and 0.51 were calculated for mule deer (n=2) and 0.60 for a pronghorn. Body burden retention functions were calculated from integrated excretion rate functions. Polonium burdens in muscle, liver, and kidney were calculated as amore » fraction of body burden from serially-sacrificed animals. Background tissue burdens in mule deer were comparable to those of other ruminants reported in the literature. Hypothetical cases were assumed which combined feeding rate of mule deer, forage concentrations of polonium, retention function, tissue burden fraction, and human intake to estimate human radiation dose. 26 references.« less

Methodology of Calculation the Terminal Settling Velocity Distribution of Spherical Particles for High Values of the Reynold's Number

NASA Astrophysics Data System (ADS)

Surowiak, Agnieszka; Brożek, Marian

2014-03-01

The particle settling velocity is the feature of separation in such processes as flowing classification and jigging. It characterizes material forwarded to the separation process and belongs to the so-called complex features because it is the function of particle density and size. i.e. the function of two simple features. The affiliation to a given subset is determined by the values of two properties and the distribution of such feature in a sample is the function of distributions of particle density and size. The knowledge about distribution of particle settling velocity in jigging process is as much important factor as knowledge about particle size distribution in screening or particle density distribution in dense media beneficiation. The paper will present a method of determining the distribution of settling velocity in the sample of spherical particles for the turbulent particle motion in which the settling velocity is expressed by the Newton formula. Because it depends on density and size of particle which are random variable of certain distributions, the settling velocity is a random variable. Applying theorems of probability, concerning distributions function of random variables, the authors present general formula of probability density function of settling velocity for the turbulent motion and particularly calculate probability density function for Weibull's forms of frequency functions of particle size and density. Distribution of settling velocity will calculate numerically and perform in graphical form. The paper presents the simulation of calculation of settling velocity distribution on the basis of real distributions of density and projective diameter of particles assuming that particles are spherical. Prędkość opadania ziarna jest cechą rozdziału w takich procesach przeróbki surowców jak klasyfikacja czy wzbogacanie w osadzarce. Cecha ta opisuje materiał kierowany do procesu rozdziału i należy do tzw. cech złożonych, ze względu na to, że jest funkcją dwóch cech prostych, którymi są: wielkość ziarna i gęstość ziarna. Przynależność do określonego podzbioru ziaren jest określona przez wartość dwóch cech, a rozkład tych cech w próbce jest funkcją rozkładów gęstości i wielkości ziarna. Znajomość rozkładu prędkości opadania ziaren w osadzarce jest istotnym parametrem jak znajomość rozkładu wielkości ziarna w procesie przesiewania czy znajomość rozkładu gęstości w procesie wzbogacania w cieczach ciężkich. W artykule przedstawiono metodykę wyliczania rozkładu prędkości opadania ziaren sferycznych w warunkach ruchu turbulentnego wyrażonego przy pomocy równania Newtona. Zarówno gęstość jak i wielkość ziarna są zmiennymi losowymi o określonych rozkładach. W związku z tym prędkość opadania ziarna jako funkcja cech prostych tj. gęstości i wielkości ziarna będzie również zmienną losową o rozkładzie, który jest funkcją rozkładów argumentów prostych. Wykorzystując twierdzenia rachunku prawdopodobieństwa odnoszące się do rozkładów funkcji zmiennych losowych przedstawiono ogólny wzór na funkcję gęstości rozkładu prędkości opadania w warunkach ruchu turbulentnego. Empiryczne rozkłady wielkości i gęstości ziaren aproksymowano rozkładem Weibulla. Rozkład prędkości opadania wyliczono numerycznie i przedstawiono w postaci graficznej. W artykule przedstawiono symulację wyliczania rozkładu prędkości opadania w oparciu o rzeczywiste rozkłady gęstości i średnicy projekcyjnej ziaren zakładając, że ziarna mają kształt sferyczny.

Age-dependent biochemical quantities: an approach for calculating reference intervals.

PubMed

Bjerner, J

2007-01-01

A parametric method is often preferred when calculating reference intervals for biochemical quantities, as non-parametric methods are less efficient and require more observations/study subjects. Parametric methods are complicated, however, because of three commonly encountered features. First, biochemical quantities seldom display a Gaussian distribution, and there must either be a transformation procedure to obtain such a distribution or a more complex distribution has to be used. Second, biochemical quantities are often dependent on a continuous covariate, exemplified by rising serum concentrations of MUC1 (episialin, CA15.3) with increasing age. Third, outliers often exert substantial influence on parametric estimations and therefore need to be excluded before calculations are made. The International Federation of Clinical Chemistry (IFCC) currently recommends that confidence intervals be calculated for the reference centiles obtained. However, common statistical packages allowing for the adjustment of a continuous covariate do not make this calculation. In the method described in the current study, Tukey's fence is used to eliminate outliers and two-stage transformations (modulus-exponential-normal) in order to render Gaussian distributions. Fractional polynomials are employed to model functions for mean and standard deviations dependent on a covariate, and the model is selected by maximum likelihood. Confidence intervals are calculated for the fitted centiles by combining parameter estimation and sampling uncertainties. Finally, the elimination of outliers was made dependent on covariates by reiteration. Though a good knowledge of statistical theory is needed when performing the analysis, the current method is rewarding because the results are of practical use in patient care.

Acceleration of Relativistic Electrons: A Comparison of Two Models

NASA Astrophysics Data System (ADS)

Green, J. C.; Kivelson, M. G.

2001-12-01

Observations of relativistic electron fluxes show order of magnitude increases during some geomagnetic storms. Many electron acceleration models have been proposed to explain the flux enhancements but attempts to validate these models have yielded ambiguous results. Here we examine two models of electron acceleration, radial diffusion via enhanced ULF wave activity [Elkington et al.,1999] and acceleration by resonant interaction with whistler waves[Summers,1998; Roth et al.,1999]. Two methods are used to compare observations with features predicted by the models. First, the evolution of phase space density as a function of L during flux enhancement events is evaluated. The phase space density (PSD) is calculated at constant first, second and third adiabatic invariants using data obtained by the CEPPAD-HIST instrument and the MFE instrument onboard the Polar spacecraft. Liouville's theorem states that PSD calculated at constant adiabatic invariants does not change with time unless some mechanism violates one of the invariants. The radial diffusion model predicts that only the flux invariant will be violated during the acceleration process while acceleration by whistler waves violates the first invariant. Therefore, the two models predict a different evolution of the PSD as a function of time and L. Previous examinations of the evolution of PSD have yielded ambiguous results because PSD calculations are highly dependent on the global accuracy of magnetic field models. We examine the PSD versus L profiles for a series of geomagnetic storms and in addition determine how errors in the Tsyganenko 96 field model affect the results by comparing the measured magnetic field to the model magnetic field used in the calculations. Second, the evolution of the relativistic electron pitch angle distributions is evaluated. Previous studies of pitch angle distributions were limited because few spacecraft have the necessary instrumentation and global coverage. The CEPPAD-HIST instrument measures 16 look directions and along with measurements from the MFE experiment allows calculation of complete pitch angle distributions. The evolving orbit of the Polar spacecraft over the 6 years mission has given measurements over a wide range of L and local time. Using data extending over the entire mission we use superposed epoch analysis to examine the evolution of pitch angle distributions during flux enhancement events as a function of L, magnetic local time, and storm phase.

Parameter estimation of multivariate multiple regression model using bayesian with non-informative Jeffreys’ prior distribution

NASA Astrophysics Data System (ADS)

Saputro, D. R. S.; Amalia, F.; Widyaningsih, P.; Affan, R. C.

2018-05-01

Bayesian method is a method that can be used to estimate the parameters of multivariate multiple regression model. Bayesian method has two distributions, there are prior and posterior distributions. Posterior distribution is influenced by the selection of prior distribution. Jeffreys’ prior distribution is a kind of Non-informative prior distribution. This prior is used when the information about parameter not available. Non-informative Jeffreys’ prior distribution is combined with the sample information resulting the posterior distribution. Posterior distribution is used to estimate the parameter. The purposes of this research is to estimate the parameters of multivariate regression model using Bayesian method with Non-informative Jeffreys’ prior distribution. Based on the results and discussion, parameter estimation of β and Σ which were obtained from expected value of random variable of marginal posterior distribution function. The marginal posterior distributions for β and Σ are multivariate normal and inverse Wishart. However, in calculation of the expected value involving integral of a function which difficult to determine the value. Therefore, approach is needed by generating of random samples according to the posterior distribution characteristics of each parameter using Markov chain Monte Carlo (MCMC) Gibbs sampling algorithm.

Cometary pick-up ions observed near Giacobini-Zinner

NASA Technical Reports Server (NTRS)

Gloeckler, G.; Hovestadt, D.; Ipavich, F. M.; Scholer, M.; Klecker, B.

1986-01-01

The number and energy density of cometary water-group ions observed near Comet Giacobini-Zinner are derived using the rest-frame distribution functions. The data reveal that density profiles of inbound and outbound passes and their shape correlate with pick-up ion production model predictions. The lose rate and production rate of water-group cometary molecules calculated from predicted and measured density profiles are 2 x 10 to the -6th/sec and 2.6 x 10 to the 28th/sec respectively. The shapes of the distribution functions are examined to study the solar wind/cometary ions interaction process.

Cometary pick-up ions observed near Giacobini-Zinner

NASA Astrophysics Data System (ADS)

Gloeckler, G.; Hovestadt, D.; Ipavich, F. M.; Scholer, M.; Klecker, B.; Galvin, A. B.

1986-03-01

The number and energy density of cometary water-group ions observed near Comet Giacobini-Zinner are derived using the rest-frame distribution functions. The data reveal that density profiles of inbound and outbound passes and their shape correlate with pick-up ion production model predictions. The lose rate and production rate of water-group cometary molecules calculated from predicted and measured density profiles are 2 x 10 to the -6th/sec and 2.6 x 10 to the 28th/sec respectively. The shapes of the distribution functions are examined to study the solar wind/cometary ions interaction process.

Time behavior of solar flare particles to 5 AU

NASA Technical Reports Server (NTRS)

Haffner, J. W.

1972-01-01

A simple model of solar flare radiation event particle transport is developed to permit the calculation of fluxes and related quantities as a function of distance from the sun (R). This model assumes the particles spiral around the solar magnetic field lines with a constant pitch angle. The particle angular distributions and onset plus arrival times as functions of energy at 1 AU agree with observations if the pitch angle distribution peaks near 90 deg. As a consequence the time dependence factor is essentially proportional to R/1.7, (R in AU), and the event flux is proportional to R/2.

LMI-based approach to stability analysis for fractional-order neural networks with discrete and distributed delays

NASA Astrophysics Data System (ADS)

Zhang, Hai; Ye, Renyu; Liu, Song; Cao, Jinde; Alsaedi, Ahmad; Li, Xiaodi

2018-02-01

This paper is concerned with the asymptotic stability of the Riemann-Liouville fractional-order neural networks with discrete and distributed delays. By constructing a suitable Lyapunov functional, two sufficient conditions are derived to ensure that the addressed neural network is asymptotically stable. The presented stability criteria are described in terms of the linear matrix inequalities. The advantage of the proposed method is that one may avoid calculating the fractional-order derivative of the Lyapunov functional. Finally, a numerical example is given to show the validity and feasibility of the theoretical results.

An empirical analysis of the distribution of the duration of overshoots in a stationary gaussian stochastic process

NASA Technical Reports Server (NTRS)

Parrish, R. S.; Carter, M. C.

1974-01-01

This analysis utilizes computer simulation and statistical estimation. Realizations of stationary gaussian stochastic processes with selected autocorrelation functions are computer simulated. Analysis of the simulated data revealed that the mean and the variance of a process were functionally dependent upon the autocorrelation parameter and crossing level. Using predicted values for the mean and standard deviation, by the method of moments, the distribution parameters was estimated. Thus, given the autocorrelation parameter, crossing level, mean, and standard deviation of a process, the probability of exceeding the crossing level for a particular length of time was calculated.

Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature

NASA Astrophysics Data System (ADS)

Cazorla, C.; Boronat, J.

2008-01-01

We report on the calculation of the ground-state atomic kinetic energy Ek and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for this crystal since we obtain very good agreement with respect to experimental thermodynamic data. Additionally, we study the structural properties of solid Ne at densities near the equilibrium by estimating the radial pair-distribution function, Lindemann’s ratio, and atomic density profile around the positions of the perfect crystalline lattice. Our value for Ek at the equilibrium density is 41.51(6)K , which agrees perfectly with the recent prediction made by Timms , 41(2)K , based on their deep-inelastic neutron scattering experiments carried out over the temperature range 4-20K , and also with previous path integral Monte Carlo results obtained with the Lennard-Jones and Aziz HFD-C2 atomic pairwise interactions. The one-body density function of solid Ne is calculated accurately and found to fit perfectly, within statistical uncertainty, to a Gaussian curve. Furthermore, we analyze the degree of anharmonicity of solid Ne by calculating some of its microscopic ground-state properties within traditional harmonic approaches. We provide insightful comparison to solid He4 in terms of the Debye model in order to assess the relevance of anharmonic effects in Ne.

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

NASA Astrophysics Data System (ADS)

Hopkins, Paul; Fortini, Andrea; Archer, Andrew J.; Schmidt, Matthias

2010-12-01

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

Nuclear longitudinal form factors for axially deformed charge distributions expanded by nonorthogonal basis functions

NASA Astrophysics Data System (ADS)

Liu, Jian; Zhang, Jinjuan; Xu, Chang; Ren, Zhongzhou

2017-05-01

In this paper, the nuclear longitudinal form factors are systematically studied from the intrinsic charge multipoles. For axially deformed nuclei, two different types of density profiles are used to describe their charge distributions. For the same charge distributions expanded with different basis functions, the corresponding longitudinal form factors are derived and compared with each other. Results show the multipoles Cλ of longitudinal form factors are independent of the basis functions of charge distributions. Further numerical calculations of longitudinal form factors of 12C indicates that the C 0 multipole reflects the contributions of spherical components of all nonorthogonal basis functions. For deformed nuclei, their charge RMS radii can also be determined accurately by the C 0 measurement. The studies in this paper examine the model-independent properties of electron scattering, which are useful for interpreting electron scattering experiments on exotic deformed nuclei. Supported by National Natural Science Foundation of China (11505292, 11175085, 11575082, 11235001, 11275138, and 11447226), by Shandong Provincial Natural Science Foundation, China (BS2014SF007), Fundamental Research Funds for Central Universities (15CX02072A).

Relativistic distribution function for particles with spin at local thermodynamical equilibrium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Becattini, F., E-mail: becattini@fi.infn.it; INFN Sezione di Firenze, Florence; Universität Frankfurt, Frankfurt am Main

2013-11-15

We present an extension of relativistic single-particle distribution function for weakly interacting particles at local thermodynamical equilibrium including spin degrees of freedom, for massive spin 1/2 particles. We infer, on the basis of the global equilibrium case, that at local thermodynamical equilibrium particles acquire a net polarization proportional to the vorticity of the inverse temperature four-vector field. The obtained formula for polarization also implies that a steady gradient of temperature entails a polarization orthogonal to particle momentum. The single-particle distribution function in momentum space extends the so-called Cooper–Frye formula to particles with spin 1/2 and allows us to predict theirmore » polarization in relativistic heavy ion collisions at the freeze-out. -- Highlights: •Single-particle distribution function in local thermodynamical equilibrium with spin. •Polarization of spin 1/2 particles in a fluid at local thermodynamical equilibrium. •Prediction of a new effect: a steady gradient of temperature induces a polarization. •Application to the calculation of polarization in relativistic heavy ion collisions.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gevorkyan, A. S., E-mail: g-ashot@sci.am; Sahakyan, V. V.

We study the classical 1D Heisenberg spin glasses in the framework of nearest-neighboring model. Based on the Hamilton equations we obtained the system of recurrence equations which allows to perform node-by-node calculations of a spin-chain. It is shown that calculations from the first principles of classical mechanics lead to ℕℙ hard problem, that however in the limit of the statistical equilibrium can be calculated by ℙ algorithm. For the partition function of the ensemble a new representation is offered in the form of one-dimensional integral of spin-chains’ energy distribution.

Dose calculation accuracy of the Monte Carlo algorithm for CyberKnife compared with other commercially available dose calculation algorithms.

PubMed

Sharma, Subhash; Ott, Joseph; Williams, Jamone; Dickow, Danny

2011-01-01

Monte Carlo dose calculation algorithms have the potential for greater accuracy than traditional model-based algorithms. This enhanced accuracy is particularly evident in regions of lateral scatter disequilibrium, which can develop during treatments incorporating small field sizes and low-density tissue. A heterogeneous slab phantom was used to evaluate the accuracy of several commercially available dose calculation algorithms, including Monte Carlo dose calculation for CyberKnife, Analytical Anisotropic Algorithm and Pencil Beam convolution for the Eclipse planning system, and convolution-superposition for the Xio planning system. The phantom accommodated slabs of varying density; comparisons between planned and measured dose distributions were accomplished with radiochromic film. The Monte Carlo algorithm provided the most accurate comparison between planned and measured dose distributions. In each phantom irradiation, the Monte Carlo predictions resulted in gamma analysis comparisons >97%, using acceptance criteria of 3% dose and 3-mm distance to agreement. In general, the gamma analysis comparisons for the other algorithms were <95%. The Monte Carlo dose calculation algorithm for CyberKnife provides more accurate dose distribution calculations in regions of lateral electron disequilibrium than commercially available model-based algorithms. This is primarily because of the ability of Monte Carlo algorithms to implicitly account for tissue heterogeneities, density scaling functions; and/or effective depth correction factors are not required. Copyright © 2011 American Association of Medical Dosimetrists. Published by Elsevier Inc. All rights reserved.

Gauge-origin dependence in electronic g-tensor calculations

NASA Astrophysics Data System (ADS)

Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian

2018-06-01

We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory.

PubMed

Frandsen, Benjamin A; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J; Staunton, Julie B; Billinge, Simon J L

2016-05-13

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1  nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE PAGES

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

2016-05-11

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Automatic contouring of geologic fabric and finite strain data on the unit hyperboloid

NASA Astrophysics Data System (ADS)

Vollmer, Frederick W.

2018-06-01

Fabric and finite strain analysis, an integral part of studies of geologic structures and orogenic belts, is commonly done by the analysis of particles whose shapes can be approximated as ellipses. Given a sample of such particles, the mean and confidence intervals of particular parameters can be calculated, however, taking the extra step of plotting and contouring the density distribution can identify asymmetries or modes related to sedimentary fabrics or other factors. A common graphical strain analysis technique is to plot final ellipse ratios, Rf , versus orientations, ϕf on polar Elliott or Rf / ϕ plots to examine the density distribution. The plot may be contoured, however, it is desirable to have a contouring method that is rapid, reproducible, and based on the underlying geometry of the data. The unit hyperboloid, H2 , gives a natural parameter space for two-dimensional strain, and various projections, including equal-area and stereographic, have useful properties for examining density distributions for anisotropy. An index, Ia , is given to quantify the magnitude and direction of anisotropy. Elliott and Rf / ϕ plots can be understood by applying hyperbolic geometry and recognizing them as projections of H2 . These both distort area, however, so the equal-area projection is preferred for examining density distributions. The algorithm presented here gives fast, accurate, and reproducible contours of density distributions calculated directly on H2 . The algorithm back-projects the data onto H2 , where the density calculation is done at regular nodes using a weighting value based on the hyperboloid distribution, which is then contoured. It is implemented as an Octave compatible MATLAB function that plots ellipse data using a variety of projections, and calculates and displays contours of their density distribution on H2 .

Modeling Magnetotail Ion Distributions with Global Magnetohydrodynamic and Ion Trajectory Calculations

NASA Technical Reports Server (NTRS)

El-Alaoui, M.; Ashour-Abdalla, M.; Raeder, J.; Peroomian, V.; Frank, L. A.; Paterson, W. R.; Bosqued, J. M.

1998-01-01

On February 9, 1995, the Comprehensive Plasma Instrumentation (CPI) on the Geotail spacecraft observed a complex, structured ion distribution function near the magnetotail midplane at x approximately -30 R(sub E). On this same day the Wind spacecraft observed a quiet solar wind and an interplanetary magnetic field (IMF) that was northward for more than five hours, and an IMF B(sub y) component with a magnitude comparable to that of the RAF B(sub z) component. In this study, we determined the sources of the ions in this distribution function by following approximately 90,000 ion trajectories backward in time, using the time-dependent electric and magnetic fields obtained from a global MHD simulation. The Wind observations were used as input for the MHD model. The ion distribution function observed by Geotail at 1347 UT was found to consist primarily of particles from the dawn side low latitude boundary layer (LLBL) and from the dusk side LLBL; fewer than 2% of the particles originated in the ionosphere.

Implementation and performance of FDPS: a framework for developing parallel particle simulation codes

NASA Astrophysics Data System (ADS)

Iwasawa, Masaki; Tanikawa, Ataru; Hosono, Natsuki; Nitadori, Keigo; Muranushi, Takayuki; Makino, Junichiro

2016-08-01

We present the basic idea, implementation, measured performance, and performance model of FDPS (Framework for Developing Particle Simulators). FDPS is an application-development framework which helps researchers to develop simulation programs using particle methods for large-scale distributed-memory parallel supercomputers. A particle-based simulation program for distributed-memory parallel computers needs to perform domain decomposition, exchange of particles which are not in the domain of each computing node, and gathering of the particle information in other nodes which are necessary for interaction calculation. Also, even if distributed-memory parallel computers are not used, in order to reduce the amount of computation, algorithms such as the Barnes-Hut tree algorithm or the Fast Multipole Method should be used in the case of long-range interactions. For short-range interactions, some methods to limit the calculation to neighbor particles are required. FDPS provides all of these functions which are necessary for efficient parallel execution of particle-based simulations as "templates," which are independent of the actual data structure of particles and the functional form of the particle-particle interaction. By using FDPS, researchers can write their programs with the amount of work necessary to write a simple, sequential and unoptimized program of O(N2) calculation cost, and yet the program, once compiled with FDPS, will run efficiently on large-scale parallel supercomputers. A simple gravitational N-body program can be written in around 120 lines. We report the actual performance of these programs and the performance model. The weak scaling performance is very good, and almost linear speed-up was obtained for up to the full system of the K computer. The minimum calculation time per timestep is in the range of 30 ms (N = 107) to 300 ms (N = 109). These are currently limited by the time for the calculation of the domain decomposition and communication necessary for the interaction calculation. We discuss how we can overcome these bottlenecks.

Quantum mechanical and spectroscopic (FT-IR, FT-Raman) study, NBO analysis, HOMO-LUMO, first order hyperpolarizability and molecular docking study of methyl[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]amine by density functional method.

PubMed

Kuruvilla, Tintu K; Prasana, Johanan Christian; Muthu, S; George, Jacob; Mathew, Sheril Ann

2018-01-05

Quantum chemical techniques such as density functional theory (DFT) have become a powerful tool in the investigation of the molecular structure and vibrational spectrum and are finding increasing use in application related to biological systems. The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) techniques are employed to characterize the title compound. The vibrational frequencies were obtained by DFT/B3LYP calculations with 6-31G(d,p) and 6-311++G(d,p) as basis sets. The geometry of the title compound was optimized. The vibrational assignments and the calculation of Potential Energy Distribution (PED) were carried out using the Vibrational Energy Distribution Analysis (VEDA) software. Molecular electrostatic potential was calculated for the title compound to predict the reactive sites for electrophilic and nucleophilic attack. In addition, the first-order hyperpolarizability, HOMO and LUMO energies, Fukui function and NBO were computed. The thermodynamic properties of the title compound were calculated at different temperatures, revealing the correlations between heat capacity (C), entropy (S) and enthalpy changes (H) with temperatures. Molecular docking studies were also conducted as part of this study. The paper further explains the experimental results which are in line with the theoretical calculations and provide optimistic evidence through molecular docking that the title compound can act as a good antidepressant. It also provides sufficient justification for the title compound to be selected as a good candidate for further studies related to NLO properties. Copyright © 2017. Published by Elsevier B.V.

Spectroscopic investigations (FT-IR, UV, 1H and 13C NMR) and DFT/TD-DFT calculations of potential analgesic drug 2-[2-(dimethylamino)ethyl]-6-methoxy-4-(pyridin-2-yl)-1(2H)-phthalazinone

NASA Astrophysics Data System (ADS)

Sroczyński, Dariusz; Malinowski, Zbigniew

2017-12-01

The theoretical molecular geometry and the IR, UV, 1H and 13C NMR spectroscopic properties of 2-[2-(dimethylamino)ethyl]-6-methoxy-4-(pyridin-2-yl)-1(2H)-phthalazinone with the previously demonstrated in vivo analgesic activity were characterized. The conformational analysis, performed using the molecular mechanics method with the General AMBER Force Field (GAFF) and the Density Functional Theory (DFT) approach with the B3LYP hybrid functional and the 6-31 + g(d) basis sets, allowed to determine the most stable rotamer. The theoretical molecular geometry of this conformer was then calculated at the B3LYP/6-311++g(d,p) level of theory, and its phthalazinone core was compared with the experimental geometry of 1(2H)-phthalazinone. The calculated vibrational frequencies and the potential energy distribution enabled to assign the theoretical vibrational modes to the experimental FT-IR bands. The UV spectrum calculated with the Time-Dependent Density Functional Theory (TD-DFT) method in methanol identified the main electronic transitions and their character. 1H and 13C NMR chemical shifts simulated by the Gauge-Independent Atomic Orbital (GIAO) method in chloroform confirmed the previous assignment of the experimental resonance signals. The stability of the molecule was considered taking into account the hyperconjugation and electron density delocalization effects evaluated by the Natural Bond Orbital (NBO) method. The calculated spatial distribution of molecular electrostatic potential made possible to estimate the regions with nucleophilic and electrophilic properties. The results of the potentiodynamic polarization measurements were also indicated the corrosion inhibition activity of the title compound on 100Cr6 bearing steel in 1 mol dm-3 HCl solution.

Confined active Brownian particles: theoretical description of propulsion-induced accumulation

NASA Astrophysics Data System (ADS)

Das, Shibananda; Gompper, Gerhard; Winkler, Roland G.

2018-01-01

The stationary-state distribution function of confined active Brownian particles (ABPs) is analyzed by computer simulations and analytical calculations. We consider a radial harmonic as well as an anharmonic confinement potential. In the simulations, the ABP is propelled with a prescribed velocity along a body-fixed direction, which is changing in a diffusive manner. For the analytical approach, the Cartesian components of the propulsion velocity are assumed to change independently; active Ornstein-Uhlenbeck particle (AOUP). This results in very different velocity distribution functions. The analytical solution of the Fokker-Planck equation for an AOUP in a harmonic potential is presented and a conditional distribution function is provided for the radial particle distribution at a given magnitude of the propulsion velocity. This conditional probability distribution facilitates the description of the coupling of the spatial coordinate and propulsion, which yields activity-induced accumulation of particles. For the anharmonic potential, a probability distribution function is derived within the unified colored noise approximation. The comparison of the simulation results with theoretical predictions yields good agreement for large rotational diffusion coefficients, e.g. due to tumbling, even for large propulsion velocities (Péclet numbers). However, we find significant deviations already for moderate Péclet number, when the rotational diffusion coefficient is on the order of the thermal one.

Numerical Simulation of Abandoned Gob Methane Drainage through Surface Vertical Wells

PubMed Central

Hu, Guozhong

2015-01-01

The influence of the ventilation system on the abandoned gob weakens, so the gas seepage characteristics in the abandoned gob are significantly different from those in a normal mining gob. In connection with this, this study physically simulated the movement of overlying rock strata. A spatial distribution function for gob permeability was derived. A numerical model using FLUENT for abandoned gob methane drainage through surface wells was established, and the derived spatial distribution function for gob permeability was imported into the numerical model. The control range of surface wells, flow patterns and distribution rules for static pressure in the abandoned gob under different well locations were determined using the calculated results from the numerical model. PMID:25955438

Scheme dependence and transverse momentum distribution interpretation of Collins-Soper-Sterman resummation

DOE PAGES

Prokudin, Alexei; Sun, Peng; Yuan, Feng

2015-10-01

Following an earlier derivation by Catani-de Florian-Grazzini (2000) on the scheme dependence in the Collins-Soper- Sterman (CSS) resummation formalism in hard scattering processes, we investigate the scheme dependence of the Transverse Momentum Distributions (TMDs) and their applications. By adopting a universal C-coefficient function associated with the integrated parton distributions, the difference between various TMD schemes can be attributed to a perturbative calculable function depending on the hard momentum scale. Thus, we further apply several TMD schemes to the Drell-Yan process of lepton pair production in hadronic collisions, and find that the constrained non-perturbative form factors in different schemes are remarkablymore » consistent with each other and with that of the standard CSS formalism.« less

Scheme dependence and transverse momentum distribution interpretation of Collins-Soper-Sterman resummation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prokudin, Alexei; Sun, Peng; Yuan, Feng

Following an earlier derivation by Catani-de Florian-Grazzini (2000) on the scheme dependence in the Collins-Soper- Sterman (CSS) resummation formalism in hard scattering processes, we investigate the scheme dependence of the Transverse Momentum Distributions (TMDs) and their applications. By adopting a universal C-coefficient function associated with the integrated parton distributions, the difference between various TMD schemes can be attributed to a perturbative calculable function depending on the hard momentum scale. Thus, we further apply several TMD schemes to the Drell-Yan process of lepton pair production in hadronic collisions, and find that the constrained non-perturbative form factors in different schemes are remarkablymore » consistent with each other and with that of the standard CSS formalism.« less

Scheme dependence and transverse momentum distribution interpretation of Collins-Soper-Sterman resummation

NASA Astrophysics Data System (ADS)

Prokudin, Alexei; Sun, Peng; Yuan, Feng

2015-11-01

Following an earlier derivation by Catani, de Florian and Grazzini (2000) on the scheme dependence in the Collins-Soper-Sterman (CSS) resummation formalism in hard scattering processes, we investigate the scheme dependence of the Transverse Momentum Distributions (TMDs) and their applications. By adopting a universal C-coefficient function associated with the integrated parton distributions, the difference between various TMD schemes can be attributed to a perturbative calculable function depending on the hard momentum scale. We further apply several TMD schemes to the Drell-Yan process of lepton pair production in hadronic collisions, and find that the constrained non-perturbative form factors in different schemes are consistent with each other and with that of the standard CSS formalism.

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.

PubMed

Czakó, Gábor; Kaledin, Alexey L; Bowman, Joel M

2010-04-28

We report the implementation of a previously suggested method to constrain a molecular system to have mode-specific vibrational energy greater than or equal to the zero-point energy in quasiclassical trajectory calculations [J. M. Bowman et al., J. Chem. Phys. 91, 2859 (1989); W. H. Miller et al., J. Chem. Phys. 91, 2863 (1989)]. The implementation is made practical by using a technique described recently [G. Czako and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009)], where a normal-mode analysis is performed during the course of a trajectory and which gives only real-valued frequencies. The method is applied to the water dimer, where its effectiveness is shown by computing mode energies as a function of integration time. Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations.

SU-E-T-374: Evaluation and Verification of Dose Calculation Accuracy with Different Dose Grid Sizes for Intracranial Stereotactic Radiosurgery

DOE Office of Scientific and Technical Information (OSTI.GOV)

Han, C; Schultheiss, T

Purpose: In this study, we aim to evaluate the effect of dose grid size on the accuracy of calculated dose for small lesions in intracranial stereotactic radiosurgery (SRS), and to verify dose calculation accuracy with radiochromic film dosimetry. Methods: 15 intracranial lesions from previous SRS patients were retrospectively selected for this study. The planning target volume (PTV) ranged from 0.17 to 2.3 cm{sup 3}. A commercial treatment planning system was used to generate SRS plans using the volumetric modulated arc therapy (VMAT) technique using two arc fields. Two convolution-superposition-based dose calculation algorithms (Anisotropic Analytical Algorithm and Acuros XB algorithm) weremore » used to calculate volume dose distribution with dose grid size ranging from 1 mm to 3 mm with 0.5 mm step size. First, while the plan monitor units (MU) were kept constant, PTV dose variations were analyzed. Second, with 95% of the PTV covered by the prescription dose, variations of the plan MUs as a function of dose grid size were analyzed. Radiochomic films were used to compare the delivered dose and profile with the calculated dose distribution with different dose grid sizes. Results: The dose to the PTV, in terms of the mean dose, maximum, and minimum dose, showed steady decrease with increasing dose grid size using both algorithms. With 95% of the PTV covered by the prescription dose, the total MU increased with increasing dose grid size in most of the plans. Radiochromic film measurements showed better agreement with dose distributions calculated with 1-mm dose grid size. Conclusion: Dose grid size has significant impact on calculated dose distribution in intracranial SRS treatment planning with small target volumes. Using the default dose grid size could lead to under-estimation of delivered dose. A small dose grid size should be used to ensure calculation accuracy and agreement with QA measurements.« less

Benchmarking PARTISN with Analog Monte Carlo: Moments of the Neutron Number and the Cumulative Fission Number Probability Distributions

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Rourke, Patrick Francis

The purpose of this report is to provide the reader with an understanding of how a Monte Carlo neutron transport code was written, developed, and evolved to calculate the probability distribution functions (PDFs) and their moments for the neutron number at a final time as well as the cumulative fission number, along with introducing several basic Monte Carlo concepts.

Detection of Spatially Unresolved (Nominally Sub-Pixel) Submerged and Surface Targets Using Hyperspectral Data

DTIC Science & Technology

2012-09-01

Feasibility (MT Modeling ) a. Continuum of mixture distributions interpolated b. Mixture infeasibilities calculated for each pixel c. Valid detections...Visible/Infrared Imaging Spectrometer BRDF Bidirectional Reflectance Distribution Function CASI Compact Airborne Spectrographic Imager CCD...filtering (MTMF), and was designed by Healey and Slater (1999) to use “a physical model to generate the set of sensor spectra for a target that will be

Impact and explosion crater ejecta, fragment size, and velocity

NASA Technical Reports Server (NTRS)

Okeefe, J. D.; Ahrens, T. J.

1983-01-01

A model was developed for the mass distribution of fragments that are ejected at a given velocity for impact and explosion craters. The model is semi-empirical in nature and is derived from (1) numerical calculations of cratering and the resultant mass versus ejection velocity, (2) observed ejecta blanket particle size distributions, (3) an empirical relationship between maximum ejecta fragment size and crater diameter and an assumption on the functional form for the distribution of fragements ejected at a given velocity. This model implies that for planetary impacts into competent rock, the distribution of fragments ejected at a given velocity are nearly monodisperse, e.g., 20% of the mass of the ejecta at a given velocity contain fragments having a mass less than 0.1 times a mass of the largest fragment moving at that velocity. Using this model, the largest fragment that can be ejected from asteroids, the moon, Mars, and Earth is calculated as a function of crater diameter. In addition, the internal energy of ejecta versus ejecta velocity is found. The internal energy of fragments having velocities exceeding the escape velocity of the moon will exceed the energy required for incipient melting for solid silicates and thus, constrains the maximum ejected solid fragment size.

Cosmological Evolution of Massive Black Holes: Effects of Eddington Ratio Distribution and Quasar Lifetime

NASA Astrophysics Data System (ADS)

Cao, Xinwu

2010-12-01

A power-law time-dependent light curve for active galactic nuclei (AGNs) is expected by the self-regulated black hole growth scenario, in which the feedback of AGNs expels gas and shut down accretion. This is also supported by the observed power-law Eddington ratio distribution of AGNs. At high redshifts, the AGN life timescale is comparable with (or even shorter than) the age of the universe, which sets a constraint on the minimal Eddington ratio for AGNs on the assumption of a power-law AGN light curve. The black hole mass function (BHMF) of AGN relics is calculated by integrating the continuity equation of massive black hole number density on the assumption of the growth of massive black holes being dominated by mass accretion with a power-law Eddington ratio distribution for AGNs. The derived BHMF of AGN relics at z = 0 can fit the measured local mass function of the massive black holes in galaxies quite well, provided the radiative efficiency ~0.1 and a suitable power-law index for the Eddington ratio distribution are adopted. In our calculations of the black hole evolution, the duty cycle of AGN should be less than unity, which requires the quasar life timescale τQ >~ 5 × 108 years.

Effect of volume-scattering function on the errors induced when polarization is neglected in radiance calculations in an atmosphere-ocean system.

PubMed

Adams, C N; Kattawar, G W

1993-08-20

We have developed a Monte Carlo program that is capable of calculating both the scalar and the Stokes vector radiances in an atmosphere-ocean system in a single computer run. The correlated sampling technique is used to compute radiance distributions for both the scalar and the Stokes vector formulations simultaneously, thus permitting a direct comparison of the errors induced. We show the effect of the volume-scattering phase function on the errors in radiance calculations when one neglects polarization effects. The model used in this study assumes a conservative Rayleigh-scattering atmosphere above a flat ocean. Within the ocean, the volume-scattering function (the first element in the Mueller matrix) is varied according to both a Henyey-Greenstein phase function, with asymmetry factors G = 0.0, 0.5, and 0.9, and also to a Rayleigh-scattering phase function. The remainder of the reduced Mueller matrix for the ocean is taken to be that for Rayleigh scattering, which is consistent with ocean water measurement.

A collision history-based approach to Sensitivity/Perturbation calculations in the continuous energy Monte Carlo code SERPENT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Giuseppe Palmiotti

In this work, the implementation of a collision history-based approach to sensitivity/perturbation calculations in the Monte Carlo code SERPENT is discussed. The proposed methods allow the calculation of the eects of nuclear data perturbation on several response functions: the eective multiplication factor, reaction rate ratios and bilinear ratios (e.g., eective kinetics parameters). SERPENT results are compared to ERANOS and TSUNAMI Generalized Perturbation Theory calculations for two fast metallic systems and for a PWR pin-cell benchmark. New methods for the calculation of sensitivities to angular scattering distributions are also presented, which adopts fully continuous (in energy and angle) Monte Carlo estimators.

Monte Carlo calculated microdosimetric spread for cell nucleus-sized targets exposed to brachytherapy 125I and 192Ir sources and 60Co cell irradiation.

PubMed

Villegas, Fernanda; Tilly, Nina; Ahnesjö, Anders

2013-09-07

The stochastic nature of ionizing radiation interactions causes a microdosimetric spread in energy depositions for cell or cell nucleus-sized volumes. The magnitude of the spread may be a confounding factor in dose response analysis. The aim of this work is to give values for the microdosimetric spread for a range of doses imparted by (125)I and (192)Ir brachytherapy radionuclides, and for a (60)Co source. An upgraded version of the Monte Carlo code PENELOPE was used to obtain frequency distributions of specific energy for each of these radiation qualities and for four different cell nucleus-sized volumes. The results demonstrate that the magnitude of the microdosimetric spread increases when the target size decreases or when the energy of the radiation quality is reduced. Frequency distributions calculated according to the formalism of Kellerer and Chmelevsky using full convolution of the Monte Carlo calculated single track frequency distributions confirm that at doses exceeding 0.08 Gy for (125)I, 0.1 Gy for (192)Ir, and 0.2 Gy for (60)Co, the resulting distribution can be accurately approximated with a normal distribution. A parameterization of the width of the distribution as a function of dose and target volume of interest is presented as a convenient form for the use in response modelling or similar contexts.

An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220

NASA Astrophysics Data System (ADS)

Rezaeian, P.; Ataenia, V.; Shafiei, S.

2017-12-01

In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

The effect of the charge exchange source on the velocity and 'temperature' distributions and their anisotropies in the earth's exosphere

NASA Technical Reports Server (NTRS)

Hodges, R. R., Jr.; Rohrbaugh, R. P.; Tinsley, B. A.

1981-01-01

The velocity distribution of atomic hydrogen in the earth's exosphere is calculated as a function of altitude and direction taking into account both the classic exobase source and the higher-altitude plasmaspheric charge exchange source. Calculations are performed on the basis of a Monte Carlo technique in which random ballistic trajectories of individual atoms are traced through a three-dimensional grid of audit zones, at which relative concentrations and momentum or energy fluxes are obtained. In the case of the classical exobase source alone, the slope of the velocity distribution is constant only for the upward radial velocity component and increases dramatically with altitude for the incoming radial and transverse velocity components, resulting in a temperature decrease. The charge exchange source, which produces the satellite hydrogen component and the hot ballistic and escape components of the exosphere, is found to enhance the wings of the velocity distributions, however this effect is not sufficient to overcome the temperature decreases at altitudes above one earth radius. The resulting global model of the hydrogen exosphere may be used as a realistic basis for radiative transfer calculations.

Analytical dose evaluation of neutron and secondary gamma-ray skyshine from nuclear facilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayashi, K.; Nakamura, T.

1985-11-01

The skyshine dose distributions of neutron and secondary gamma rays were calculated systematically using the Monte Carlo method for distances up to 2 km from the source. The energy of source neutrons ranged from thermal to 400 MeV; their emission angle from 0 to 90 deg from the ver tical was treated with a distribution of the direction cosine containing five equal intervals. Calculated dose distributions D(r) were fitted to the formula; D(r) = Q exp (-r/lambda)/r. The value of Q and lambda are slowly varied functions of energy. This formula was applied to the benchmark problems of neutron skyshinemore » from fission, fusion, and accelerator facilities, and good agreement was achieved. This formula will be quite useful for shielding designs of various nuclear facilities.« less

Standardization of Schwarz-Christoffel transformation for engineering design of semiconductor and hybrid integrated-circuit elements

NASA Astrophysics Data System (ADS)

Yashin, A. A.

1985-04-01

A semiconductor or hybrid structure into a calculable two-dimensional region mapped by the Schwarz-Christoffel transformation and a universal algorithm can be constructed on the basis of Maxwell's electro-magnetic-thermal similarity principle for engineering design of integrated-circuit elements. The design procedure involves conformal mapping of the original region into a polygon and then the latter into a rectangle with uniform field distribution, where conductances and capacitances are calculated, using tabulated standard mapping functions. Subsequent synthesis of a device requires inverse conformal mapping. Devices adaptable as integrated-circuit elements are high-resistance film resistors with periodic serration, distributed-resistance film attenuators with high transformation ratio, coplanar microstrip lines, bipolar transistors, directional couplers with distributed coupling to microstrip lines for microwave bulk devices, and quasirregular smooth matching transitions from asymmetric to coplanar microstrip lines.

Influence of nonlinear effects on statistical properties of the radiation from SASE FEL

NASA Astrophysics Data System (ADS)

Saldin, E. L.; Schneidmiller, E. A.; Yurkov, M. V.

1998-02-01

The paper presents analysis of statistical properties of the radiation from self-amplified spontaneous emission (SASE) free-electron laser operating in nonlinear mode. The present approach allows one to calculate the following statistical properties of the SASE FEL radiation: time and spectral field correlation functions, distribution of the fluctuations of the instantaneous radiation power, distribution of the energy in the electron bunch, distribution of the radiation energy after monochromator installed at the FEL amplifier exit and the radiation spectrum. It has been observed that the statistics of the instantaneous radiation power from SASE FEL operating in the nonlinear regime changes significantly with respect to the linear regime. All numerical results presented in the paper have been calculated for the 70 nm SASE FEL at the TESLA Test Facility under construction at DESY.

Multiple Scattering Effects on Pulse Propagation in Optically Turbid Media.

NASA Astrophysics Data System (ADS)

Joelson, Bradley David

The effects of multiple scattering in a optically turbid media is examined for an impulse solution to the radiative transfer equation for a variety of geometries and phase functions. In regions where the complexities of the phase function proved too cumbersome for analytic methods Monte Carlo techniques were developed to describe the entire scalar radiance distribution. The determination of a general spread function is strongly dependent on geometry and particular regions where limits can be placed on the variables of the problem. Hence, the general spread function is first simplified by considering optical regions which reduce the complexity of the variable dependence. First, in the small-angle limit we calculate some contracted spread functions along with their moments and then use Monte Carlo techniques to establish the limitations imposed by the small-angle approximation in planar geometry. The point spread function (PSF) for a spherical geometry is calculated for the full angular spread in the forward direction of ocean waters using Monte Carlo methods in the optically thin and moderate depths and analytic methods in the diffusion domain. The angular dependence of the PSF for various ocean waters is examined for a range of optical parameters. The analytic method used in the diffusion calculation is justified by examining the angular dependence of the radiance of a impulse solution in a planar geometry for a prolongated Henyey-Greenstein phase function of asymmetry factor approximately equal to that of the ocean phase functions. The Legendre moments of the radiance are examined in order to examine the viability of the diffusion approximation which assumes a linearly anisotropic angular distribution for the radiance. A realistic lidar calculation is performed for a variety of ocean waters to determine the effects of multiple scattering on the determination of the speed of sound by using the range gated frequency spectrum of the lidar signal. It is shown that the optical properties of the ocean help to ensure single scatter form for the frequency spectra of the lidar signal. This spectra can then be used to compute the speed of sound and backscatter probability.

ANTICOOL: Simulating positron cooling and annihilation in atomic gases

NASA Astrophysics Data System (ADS)

Green, D. G.

2018-03-01

The Fortran program ANTICOOL, developed to simulate positron cooling and annihilation in atomic gases for positron energies below the positronium-formation threshold, is presented. Given positron-atom elastic scattering phase shifts, normalised annihilation rates Zeff, and γ spectra as a function of momentum k, ANTICOOL enables the calculation of the positron momentum distribution f(k , t) as a function of time t, the time-varying normalised annihilation rate Z¯eff(t) , the lifetime spectrum and time-varying annihilation γ spectra. The capability and functionality of the program is demonstrated via a tutorial-style example for positron cooling and annihilation in room temperature helium gas, using accurate scattering and annihilation cross sections and γ spectra calculated using many-body theory as input.

Ground and excited states of CaSH through electron propagator calculations

NASA Astrophysics Data System (ADS)

Ortiz, J. V.

1990-05-01

Electron propagator calculations of electron affinities of CaSH + produce ground and excited state energies at the optimized, C s minimum of the neutral ground state and at a C ∞v geometry. Feynman-Dyson amplitudes (FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S π pseudosymmetry, corresponding excited states have unpaired electrons in orbitals displaying interference between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with σ pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

An explicit canopy BRDF model and inversion. [Bidirectional Reflectance Distribution Function

NASA Technical Reports Server (NTRS)

Liang, Shunlin; Strahler, Alan H.

1992-01-01

Based on a rigorous canopy radiative transfer equation, the multiple scattering radiance is approximated by the asymptotic theory, and the single scattering radiance calculation, which requires an numerical intergration due to considering the hotspot effect, is simplified. A new formulation is presented to obtain more exact angular dependence of the sky radiance distribution. The unscattered solar radiance and single scattering radiance are calculated exactly, and the multiple scattering is approximated by the delta two-stream atmospheric radiative transfer model. The numerical algorithms prove that the parametric canopy model is very accurate, especially when the viewing angles are smaller than 55 deg. The Powell algorithm is used to retrieve biospheric parameters from the ground measured multiangle observations.

SU-C-204-01: A Fast Analytical Approach for Prompt Gamma and PET Predictions in a TPS for Proton Range Verification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kroniger, K; Herzog, M; Landry, G

2015-06-15

Purpose: We describe and demonstrate a fast analytical tool for prompt-gamma emission prediction based on filter functions applied on the depth dose profile. We present the implementation in a treatment planning system (TPS) of the same algorithm for positron emitter distributions. Methods: The prediction of the desired observable is based on the convolution of filter functions with the depth dose profile. For both prompt-gammas and positron emitters, the results of Monte Carlo simulations (MC) are compared with those of the analytical tool. For prompt-gamma emission from inelastic proton-induced reactions, homogeneous and inhomogeneous phantoms alongside with patient data are used asmore » irradiation targets of mono-energetic proton pencil beams. The accuracy of the tool is assessed in terms of the shape of the analytically calculated depth profiles and their absolute yields, compared to MC. For the positron emitters, the method is implemented in a research RayStation TPS and compared to MC predictions. Digital phantoms and patient data are used and positron emitter spatial density distributions are analyzed. Results: Calculated prompt-gamma profiles agree with MC within 3 % in terms of absolute yield and reproduce the correct shape. Based on an arbitrary reference material and by means of 6 filter functions (one per chemical element), profiles in any other material composed of those elements can be predicted. The TPS implemented algorithm is accurate enough to enable, via the analytically calculated positron emitters profiles, detection of range differences between the TPS and MC with errors of the order of 1–2 mm. Conclusion: The proposed analytical method predicts prompt-gamma and positron emitter profiles which generally agree with the distributions obtained by a full MC. The implementation of the tool in a TPS shows that reliable profiles can be obtained directly from the dose calculated by the TPS, without the need of full MC simulation.« less

Low-energy modification of the γ strength function of the odd-even nucleus 115In

NASA Astrophysics Data System (ADS)

Versteegen, Maud; Denis-Petit, David; Méot, Vincent; Bonnet, Thomas; Comet, Maxime; Gobet, Franck; Hannachi, Fazia; Tarisien, Medhi; Morel, Pascal; Martini, Marco; Péru, Sophie

2016-10-01

Photoactivation yield measurements on 115In have been performed at the ELSA facility with Bremsstrahlung photon beams over a range of endpoint energies between 4.5 and 18 MeV. The measured photoexcitation yields of the Inm115 metastable state are compared with calculated yields using cross sections obtained with different models of the photon strength function. It is shown that additional photon strength with respect to the general Lorentzian model is needed at 8.1 MeV for the calculated yields to reproduce the data. The origin of this extra strength is unclear, because it is compatible with additional strength predicted in both E 1 and M 1 photon strength distributions by quasiparticle random-phase approximation calculations using the Gogny D1S force.

Use of a Microsoft Excel based add-in program to calculate plasma sinistrin clearance by a two-compartment model analysis in dogs.

PubMed

Steinbach, Sarah M L; Sturgess, Christopher P; Dunning, Mark D; Neiger, Reto

2015-06-01

Assessment of renal function by means of plasma clearance of a suitable marker has become standard procedure for estimation of glomerular filtration rate (GFR). Sinistrin, a polyfructan solely cleared by the kidney, is often used for this purpose. Pharmacokinetic modeling using adequate software is necessary to calculate disappearance rate and half-life of sinistrin. The purpose of this study was to describe the use of a Microsoft excel based add-in program to calculate plasma sinistrin clearance, as well as additional pharmacokinetic parameters such as transfer rates (k), half-life (t1/2) and volume of distribution (Vss) for sinistrin in dogs with varying degrees of renal function. Copyright © 2015 Elsevier Ltd. All rights reserved.

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Simsic, P. L.

1974-01-01

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Inversion of chalcogen defect levels in silicon - An MNDO study. [modified neglect of diatomic overlap

NASA Technical Reports Server (NTRS)

Singh, R. K.; Sahu, S. N.; Singh, V. A.; Corbett, J. W.

1985-01-01

MNDO (modified neglect of diatomic overlap) calculations have been carried out for substitutional oxygen and sulfur impurities in silicon. The calculations of the gap levels reveal a reversal of trend with atomic ionization energies in agreement with self-consistent Green function results, and analysis of the MNDO charge distribution supports the view that the electronegativity difference between oxygen and sulfur gives rise to this shallower energy level.

Parton distribution functions with QED corrections in the valon model

NASA Astrophysics Data System (ADS)

Mottaghizadeh, Marzieh; Taghavi Shahri, Fatemeh; Eslami, Parvin

2017-10-01

The parton distribution functions (PDFs) with QED corrections are obtained by solving the QCD ⊗QED DGLAP evolution equations in the framework of the "valon" model at the next-to-leading-order QCD and the leading-order QED approximations. Our results for the PDFs with QED corrections in this phenomenological model are in good agreement with the newly related CT14QED global fits code [Phys. Rev. D 93, 114015 (2016), 10.1103/PhysRevD.93.114015] and APFEL (NNPDF2.3QED) program [Comput. Phys. Commun. 185, 1647 (2014), 10.1016/j.cpc.2014.03.007] in a wide range of x =[10-5,1 ] and Q2=[0.283 ,108] GeV2 . The model calculations agree rather well with those codes. In the latter, we proposed a new method for studying the symmetry breaking of the sea quark distribution functions inside the proton.

A Short Research Note on Calculating Exact Distribution Functions and Random Sampling for the 3D NFW Profile

NASA Astrophysics Data System (ADS)

Robotham, A. S. G.; Howlett, Cullan

2018-06-01

In this short note we publish the analytic quantile function for the Navarro, Frenk & White (NFW) profile. All known published and coded methods for sampling from the 3D NFW PDF use either accept-reject, or numeric interpolation (sometimes via a lookup table) for projecting random Uniform samples through the quantile distribution function to produce samples of the radius. This is a common requirement in N-body initial condition (IC), halo occupation distribution (HOD), and semi-analytic modelling (SAM) work for correctly assigning particles or galaxies to positions given an assumed concentration for the NFW profile. Using this analytic description allows for much faster and cleaner code to solve a common numeric problem in modern astronomy. We release R and Python versions of simple code that achieves this sampling, which we note is trivial to reproduce in any modern programming language.

Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study.

PubMed

Frick, Robert J; Hofer, Thomas S; Pribil, Andreas B; Randolf, Bernhard R; Rode, Bernd M

2009-11-12

A comprehensive theoretical investigation on the structure and dynamics of the UO(2)(2+) ion in aqueous solution using double-zeta HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Theta-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.

Calculations of Reflected and Transmitted Radiance for Earth's Atmosphere.

PubMed

Plass, G N; Kattawar, G W

1968-06-01

The reflected and transmitted radiance of the earth's atmosphere is calculated by Monte Carlo techniques. The exact scattering function for the aerosols is used as calculated from the Mie theory. The aerosol vs height distributions proposed by Elterman and by Kondratiev et al. are compared. The Rayleigh and aerosol scattering events are included in the calculation, as well as the ozone absorption, where appropriate. Results are given at wavelengths of 0.27 micro, 0.3 micro, 0.4 micro, 0.7 micro, and 1.67 micro. The mean optical paths of the reflected and transmitted photons, the flux at the lower boundary, and the planetary albedo are tabulated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Hyun-Ju; Chung, Chin-Wook, E-mail: joykang@hanyang.ac.kr; Choi, Hyeok

A modified central difference method (MCDM) is proposed to obtain the electron energy distribution functions (EEDFs) in single Langmuir probes. Numerical calculation of the EEDF with MCDM is simple and has less noise. This method provides the second derivatives at a given point as the weighted average of second order central difference derivatives calculated at different voltage intervals, weighting each by the square of the interval. In this paper, the EEDFs obtained from MCDM are compared to those calculated via the averaged central difference method. It is found that MCDM effectively suppresses the noises in the EEDF, while the samemore » number of points are used to calculate of the second derivative.« less

Aerial Measuring System Sensor Modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

R. S. Detwiler

2002-04-01

This project deals with the modeling the Aerial Measuring System (AMS) fixed-wing and rotary-wing sensor systems, which are critical U.S. Department of Energy's National Nuclear Security Administration (NNSA) Consequence Management assets. The fixed-wing system is critical in detecting lost or stolen radiography or medical sources, or mixed fission products as from a commercial power plant release at high flying altitudes. The helicopter is typically used at lower altitudes to determine ground contamination, such as in measuring americium from a plutonium ground dispersal during a cleanup. Since the sensitivity of these instruments as a function of altitude is crucial in estimatingmore » detection limits of various ground contaminations and necessary count times, a characterization of their sensitivity as a function of altitude and energy is needed. Experimental data at altitude as well as laboratory benchmarks is important to insure that the strong effects of air attenuation are modeled correctly. The modeling presented here is the first attempt at such a characterization of the equipment for flying altitudes. The sodium iodide (NaI) sensors utilized with these systems were characterized using the Monte Carlo N-Particle code (MCNP) developed at Los Alamos National Laboratory. For the fixed wing system, calculations modeled the spectral response for the 3-element NaI detector pod and High-Purity Germanium (HPGe) detector, in the relevant energy range of 50 keV to 3 MeV. NaI detector responses were simulated for both point and distributed surface sources as a function of gamma energy and flying altitude. For point sources, photopeak efficiencies were calculated for a zero radial distance and an offset equal to the altitude. For distributed sources approximating an infinite plane, gross count efficiencies were calculated and normalized to a uniform surface deposition of 1 {micro}Ci/m{sup 2}. The helicopter calculations modeled the transport of americium-241 ({sup 241}Am) as this is the ''marker'' isotope utilized by the system for Pu detection. The helicopter sensor array consists of 2 six-element NaI detector pods, and the NaI pod detector response was simulated for a distributed surface source of {sup 241}Am as a function of altitude.« less

Modelling Equilibrium and Fractional Crystallization in the System MgO-FeO-CaO-Al2O3-SiO2

NASA Technical Reports Server (NTRS)

Herbert, F.

1985-01-01

A mathematical modelling technique for use in petrogenesis calculations in the system MgO-FeO-CaO-Al2O3-SiO2 is reported. Semiempirical phase boundary and elemental distribution information was combined with mass balance to compute approximate equilibrium crystallization paths for arbitrary system compositions. The calculation is applicable to a range of system compositions and fractionation calculations are possible. The goal of the calculation is the computation of the composition and quantity of each phase present as a function of the degree of solidification. The degree of solidification is parameterized by the heat released by the solidifying phases. The mathematical requirement for the solution of this problem is: (1) An equation constraining the composition of the magma for each solid phase in equilibrium with the liquidus phase, and (2) an equation for each solid phase and each component giving the distribution of that element between that phase and the magma.

Vertical, meridional, seasonal, and local time dependence of non-LTE effects in stratospheric NO and implications for infrared remote sensing

NASA Technical Reports Server (NTRS)

Kaye, Jack A.

1989-01-01

Calculations have been carried out on possible nonlocal thermodynamic equilibrium (non-LTE) effects previously suggested for stratospheric nitric oxide (NO) associated with the direct photochemical production of vibrationally excited NO by the processes NO2 + hv yields NO(v) + O and O + NO2 yields NO(v) + O2. The calculations, which make use of improved calculations of the NO vibrational state distribution from NO2 photolysis, are carried out as a function of altitude and latitude for a variety of seasons and local times. Non-LTE effects on the order of 30 percent for v = 1 are obtained, maximizing in the middle stratosphere over the equator. The results of the calculations suggest that incorporation of the non-LTE effect into the retrieval algorithm for NO from infrared thermal emission measuring instruments on the Upper Atmosphere Research Satellite will need to be done carefully if correct distributions and variations of NO with altitude, latitude, season, and local time are to be obtained.

Validation of the physical and RBE-weighted dose estimator based on PHITS coupled with a microdosimetric kinetic model for proton therapy.

PubMed

Takada, Kenta; Sato, Tatsuhiko; Kumada, Hiroaki; Koketsu, Junichi; Takei, Hideyuki; Sakurai, Hideyuki; Sakae, Takeji

2018-01-01

The microdosimetric kinetic model (MKM) is widely used for estimating relative biological effectiveness (RBE)-weighted doses for various radiotherapies because it can determine the surviving fraction of irradiated cells based on only the lineal energy distribution, and it is independent of the radiation type and ion species. However, the applicability of the method to proton therapy has not yet been investigated thoroughly. In this study, we validated the RBE-weighted dose calculated by the MKM in tandem with the Monte Carlo code PHITS for proton therapy by considering the complete simulation geometry of the clinical proton beam line. The physical dose, lineal energy distribution, and RBE-weighted dose for a 155 MeV mono-energetic and spread-out Bragg peak (SOBP) beam of 60 mm width were evaluated. In estimating the physical dose, the calculated depth dose distribution by irradiating the mono-energetic beam using PHITS was consistent with the data measured by a diode detector. A maximum difference of 3.1% in the depth distribution was observed for the SOBP beam. In the RBE-weighted dose validation, the calculated lineal energy distributions generally agreed well with the published measurement data. The calculated and measured RBE-weighted doses were in excellent agreement, except at the Bragg peak region of the mono-energetic beam, where the calculation overestimated the measured data by ~15%. This research has provided a computational microdosimetric approach based on a combination of PHITS and MKM for typical clinical proton beams. The developed RBE-estimator function has potential application in the treatment planning system for various radiotherapies. © The Author 2017. Published by Oxford University Press on behalf of The Japan Radiation Research Society and Japanese Society for Radiation Oncology.

Validation of the physical and RBE-weighted dose estimator based on PHITS coupled with a microdosimetric kinetic model for proton therapy

PubMed Central

Sato, Tatsuhiko; Kumada, Hiroaki; Koketsu, Junichi; Takei, Hideyuki; Sakurai, Hideyuki; Sakae, Takeji

2018-01-01

Abstract The microdosimetric kinetic model (MKM) is widely used for estimating relative biological effectiveness (RBE)-weighted doses for various radiotherapies because it can determine the surviving fraction of irradiated cells based on only the lineal energy distribution, and it is independent of the radiation type and ion species. However, the applicability of the method to proton therapy has not yet been investigated thoroughly. In this study, we validated the RBE-weighted dose calculated by the MKM in tandem with the Monte Carlo code PHITS for proton therapy by considering the complete simulation geometry of the clinical proton beam line. The physical dose, lineal energy distribution, and RBE-weighted dose for a 155 MeV mono-energetic and spread-out Bragg peak (SOBP) beam of 60 mm width were evaluated. In estimating the physical dose, the calculated depth dose distribution by irradiating the mono-energetic beam using PHITS was consistent with the data measured by a diode detector. A maximum difference of 3.1% in the depth distribution was observed for the SOBP beam. In the RBE-weighted dose validation, the calculated lineal energy distributions generally agreed well with the published measurement data. The calculated and measured RBE-weighted doses were in excellent agreement, except at the Bragg peak region of the mono-energetic beam, where the calculation overestimated the measured data by ~15%. This research has provided a computational microdosimetric approach based on a combination of PHITS and MKM for typical clinical proton beams. The developed RBE-estimator function has potential application in the treatment planning system for various radiotherapies. PMID:29087492

Light scattering by lunar-like particle size distributions

NASA Technical Reports Server (NTRS)

Goguen, Jay D.

1991-01-01

A fundamental input to models of light scattering from planetary regoliths is the mean phase function of the regolith particles. Using the known size distribution for typical lunar soils, the mean phase function and mean linear polarization for a regolith volume element of spherical particles of any composition were calculated from Mie theory. The two contour plots given here summarize the changes in the mean phase function and linear polarization with changes in the real part of the complex index of refraction, n - ik, for k equals 0.01, the visible wavelength 0.55 micrometers, and the particle size distribution of the typical mature lunar soil 72141. A second figure is a similar index-phase surface, except with k equals 0.1. The index-phase surfaces from this survey are a first order description of scattering by lunar-like regoliths of spherical particles of arbitrary composition. They form the basis of functions that span a large range of parameter-space.

Impact of geometrical properties on permeability and fluid phase distribution in porous media

NASA Astrophysics Data System (ADS)

Lehmann, P.; Berchtold, M.; Ahrenholz, B.; Tölke, J.; Kaestner, A.; Krafczyk, M.; Flühler, H.; Künsch, H. R.

2008-09-01

To predict fluid phase distribution in porous media, the effect of geometric properties on flow processes must be understood. In this study, we analyze the effect of volume, surface, curvature and connectivity (the four Minkowski functionals) on the hydraulic conductivity and the water retention curve. For that purpose, we generated 12 artificial structures with 800 3 voxels (the units of a 3D image) and compared them with a scanned sand sample of the same size. The structures were generated with a Boolean model based on a random distribution of overlapping ellipsoids whose size and shape were chosen to fulfill the criteria of the measured functionals. The pore structure of sand material was mapped with X-rays from synchrotrons. To analyze the effect of geometry on water flow and fluid distribution we carried out three types of analysis: Firstly, we computed geometrical properties like chord length, distance from the solids, pore size distribution and the Minkowski functionals as a function of pore size. Secondly, the fluid phase distribution as a function of the applied pressure was calculated with a morphological pore network model. Thirdly, the permeability was determined using a state-of-the-art lattice-Boltzmann method. For the simulated structure with the true Minkowski functionals the pores were larger and the computed air-entry value of the artificial medium was reduced to 85% of the value obtained from the scanned sample. The computed permeability for the geometry with the four fitted Minkowski functionals was equal to the permeability of the scanned image. The permeability was much more sensitive to the volume and surface than to curvature and connectivity of the medium. We conclude that the Minkowski functionals are not sufficient to characterize the geometrical properties of a porous structure that are relevant for the distribution of two fluid phases. Depending on the procedure to generate artificial structures with predefined Minkowski functionals, structures differing in pore size distribution can be obtained.

Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-05-01

Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms that the adiabatic approximation provides an effective scheme to compute fission fragment yields. It also suggests that, at least in the framework of nuclear DFT, three-dimensional collective spaces may be a prerequisite to reach 10% accuracy in predicting pre-neutron emission fission fragment yields.

Nonpolar Solvation Free Energy from Proximal Distribution Functions

PubMed Central

Ou, Shu-Ching; Drake, Justin A.; Pettitt, B. Montgomery

2017-01-01

Using precomputed near neighbor or proximal distribution functions (pDFs) that approximate solvent density about atoms in a chemically bonded context one can estimate the solvation structures around complex solutes and the corresponding solute–solvent energetics. In this contribution, we extend this technique to calculate the solvation free energies (ΔG) of a variety of solutes. In particular we use pDFs computed for small peptide molecules to estimate ΔG for larger peptide systems. We separately compute the non polar (ΔGvdW) and electrostatic (ΔGelec) components of the underlying potential model. Here we show how the former can be estimated by thermodynamic integration using pDF-reconstructed solute–solvent interaction energy. The electrostatic component can be approximated with Linear Response theory as half of the electrostatic solute–solvent interaction energy. We test the method by calculating the solvation free energies of butane, propanol, polyalanine, and polyglycine and by comparing with traditional free energy simulations. Results indicate that the pDF-reconstruction algorithm approximately reproduces ΔGvdW calculated by benchmark free energy simulations to within ~ kcal/mol accuracy. The use of transferable pDFs for each solute atom allows for a rapid estimation of ΔG for arbitrary molecular systems. PMID:27992228

The vibrational spectroscopic studies and molecular property analysis of L-Phenylalanine using quantum chemical method

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-05-01

In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.

Validation Tests of Fiber Optic Strain-Based Operational Shape and Load Measurements

NASA Technical Reports Server (NTRS)

Bakalyar, John A.; Jutte, Christine

2012-01-01

Aircraft design has been progressing toward reduced structural weight to improve fuel efficiency, increase performance, and reduce cost. Lightweight aircraft structures are more flexible than conventional designs and require new design considerations. Intelligent sensing allows for enhanced control and monitoring of aircraft, which enables increased structurally efficiency. The NASA Dryden Flight Research Center (DFRC) has developed an instrumentation system and analysis techniques that combine to make distributed structural measurements practical for lightweight vehicles. Dryden's Fiber Optic Strain Sensing (FOSS) technology enables a multitude of lightweight, distributed surface strain measurements. The analysis techniques, referred to as the Displacement Transfer Functions (DTF) and Load Transfer Functions (LTF), use surface strain values to calculate structural deflections and operational loads. The combined system is useful for real-time monitoring of aeroelastic structures, along with many other applications. This paper describes how the capabilities of the measurement system were demonstrated using subscale test articles that represent simple aircraft structures. Empirical FOSS strain data were used within the DTF to calculate the displacement of the article and within the LTF to calculate bending moments due to loads acting on the article. The results of the tests, accuracy of the measurements, and a sensitivity analysis are presented.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

Newly synthesized dihydroquinazoline derivative from the aspect of combined spectroscopic and computational study

NASA Astrophysics Data System (ADS)

El-Azab, Adel S.; Mary, Y. Sheena; Mary, Y. Shyma; Panicker, C. Yohannan; Abdel-Aziz, Alaa A.-M.; El-Sherbeny, Magda A.; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, Christian

2017-04-01

In this work, spectroscopic characterization of 2-(2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)ethyl)isoindoline-1,3-dione have been obtained with experimentally and theoretically. Complete assignments of fundamental vibrations were performed on the basis of the potential energy distribution of the vibrational modes and good agreement between the experimental and scaled wavenumbers has been achieved. Frontier molecular orbitals have been used as indicators of stability and reactivity. Intramolecular interactions have been investigated by NBO analysis. The dipole moment, linear polarizability and first and second order hyperpolarizability values were also computed. In order to determine molecule sites prone to electrophilic attacks DFT calculations of average local ionization energy (ALIE) and Fukui functions have been performed as well. Intra-molecular non-covalent interactions have been determined and analyzed by the analysis of charge density. Stability of title molecule have also been investigated from the aspect of autoxidation, by calculations of bond dissociation energies (BDE), and hydrolysis, by calculations of radial distribution functions after molecular dynamics (MD) simulations. In order to assess the biological potential of the title compound a molecular docking study towards breast cancer type 2 complex has been performed.

Bayesian assessment of moving group membership: importance of models and prior knowledge

NASA Astrophysics Data System (ADS)

Lee, Jinhee; Song, Inseok

2018-04-01

Young nearby moving groups are important and useful in many fields of astronomy such as studying exoplanets, low-mass stars, and the stellar evolution of the early planetary systems over tens of millions of years, which has led to intensive searches for their members. Identification of members depends on the used models sensitively; therefore, careful examination of the models is required. In this study, we investigate the effects of the models used in moving group membership calculations based on a Bayesian framework (e.g. BANYAN II) focusing on the beta-Pictoris moving group (BPMG). Three improvements for building models are suggested: (1) updating a list of accepted members by re-assessing memberships in terms of position, motion, and age, (2) investigating member distribution functions in XYZ, and (3) exploring field star distribution functions in XYZ and UVW. The effect of each change is investigated, and we suggest using all of these improvements simultaneously in future membership probability calculations. Using this improved MG membership calculation and the careful examination of the age, 57 bona fide members of BPMG are confirmed including 12 new members. We additionally suggest 17 highly probable members.

Numerical investigations of low-density nozzle flow by solving the Boltzmann equation

NASA Technical Reports Server (NTRS)

Deng, Zheng-Tao; Liaw, Goang-Shin; Chou, Lynn Chen

1995-01-01

A two-dimensional finite-difference code to solve the BGK-Boltzmann equation has been developed. The solution procedure consists of three steps: (1) transforming the BGK-Boltzmann equation into two simultaneous partial differential equations by taking moments of the distribution function with respect to the molecular velocity u(sub z), with weighting factors 1 and u(sub z)(sup 2); (2) solving the transformed equations in the physical space based on the time-marching technique and the four-stage Runge-Kutta time integration, for a given discrete-ordinate. The Roe's second-order upwind difference scheme is used to discretize the convective terms and the collision terms are treated as source terms; and (3) using the newly calculated distribution functions at each point in the physical space to calculate the macroscopic flow parameters by the modified Gaussian quadrature formula. Repeating steps 2 and 3, the time-marching procedure stops when the convergent criteria is reached. A low-density nozzle flow field has been calculated by this newly developed code. The BGK Boltzmann solution and experimental data show excellent agreement. It demonstrated that numerical solutions of the BGK-Boltzmann equation are ready to be experimentally validated.

Exact solutions for the selection-mutation equilibrium in the Crow-Kimura evolutionary model.

PubMed

Semenov, Yuri S; Novozhilov, Artem S

2015-08-01

We reformulate the eigenvalue problem for the selection-mutation equilibrium distribution in the case of a haploid asexually reproduced population in the form of an equation for an unknown probability generating function of this distribution. The special form of this equation in the infinite sequence limit allows us to obtain analytically the steady state distributions for a number of particular cases of the fitness landscape. The general approach is illustrated by examples; theoretical findings are compared with numerical calculations. Copyright © 2015. Published by Elsevier Inc.

The influence of the directional energy distribution on the nonlinear dispersion relation in a random gravity wave field

NASA Technical Reports Server (NTRS)

Huang, N. E.; Tung, C.-C.

1977-01-01

The influence of the directional distribution of wave energy on the dispersion relation is calculated numerically using various directional wave spectrum models. The results indicate that the dispersion relation varies both as a function of the directional energy distribution and the direction of propagation of the wave component under consideration. Furthermore, both the mean deviation and the random scatter from the linear approximation increase as the energy spreading decreases. Limited observational data are compared with the theoretical results. The agreement is favorable.

Parton distributions with small- x resummation: evidence for BFKL dynamics in HERA data

NASA Astrophysics Data System (ADS)

Ball, Richard D.; Bertone, Valerio; Bonvini, Marco; Marzani, Simone; Rojo, Juan; Rottoli, Luca

2018-04-01

We present a determination of the parton distribution functions of the proton in which NLO and NNLO fixed-order calculations are supplemented by NLL x small- x resummation. Deep-inelastic structure functions are computed consistently at NLO+NLLx or NNLO+NLLx, while for hadronic processes small- x resummation is included only in the PDF evolution, with kinematic cuts introduced to ensure the fitted data lie in a region where the fixed-order calculation of the hard cross-sections is reliable. In all other respects, the fits use the same methodology and are based on the same global dataset as the recent NNPDF3.1 analysis. We demonstrate that the inclusion of small- x resummation leads to a quantitative improvement in the perturbative description of the HERA inclusive and charm-production reduced cross-sections in the small x region. The impact of the resummation in our fits is greater at NNLO than at NLO, because fixed-order calculations have a perturbative instability at small x due to large logarithms that can be cured by resummation. We explore the phenomenological implications of PDF sets with small- x resummation for the longitudinal structure function F_L at HERA, for parton luminosities and LHC benchmark cross-sections, for ultra-high-energy neutrino-nucleus cross-sections, and for future high-energy lepton-proton colliders such as the LHeC.

Monopole transition strength function of 12C in a three-α model

NASA Astrophysics Data System (ADS)

Ishikawa, Souichi

2016-12-01

The energy-level structure of the 12C nucleus at a few MeV above the three-α (3 α ) threshold is still unsatisfactorily known. For instance, most microscopic calculations predicted that there exist one 0+ state in this energy region besides the well-known Hoyle state, whereas some experimental and theoretical studies show the existence of two 0+ states. In this paper, I will take a 3 α -boson model for bound and continuum states in 12C and study a transition process from the 12C(01+) ground state to 3 α 0+ continuum states by the electric monopole (E 0 ) operator. The strength distribution of the process will be calculated as a function of 3 α energy using the Faddeev three-body theory. The Hamiltonian for the 3 α system consists of two- and three-α potentials, and some three-α potentials with different range parameters will be examined. Results of the strength function show a double-peaked bump at the low-energy region, which can be considered as two 0+ states. The peak at higher energy may originate from a 3 α resonant state. However, it is unlikely that the peak at the lower energy is related to a resonant state, which suggests that it may be due to a so-called "ghost anomaly." Distributions of decaying particles are also calculated.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

War, Javeed Ahmad; Jalaja, K.; Mary, Y. Sheena; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Srivastava, Santosh Kumar; Van Alsenoy, C.

2017-02-01

IR and Raman spectra of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea (HIPPT) have been recorded in the solid phase and the vibrational wave numbers are calculated theoretically by B3LYP/6-31G(d,p) (6D, 7F) method. All the fundamental vibrational modes have been assigned using potential energy distribution values and the molecular structure was analyzed in terms of parameters like bond length, bond angles and dihedral angles. The ring breathing mode of the phenyl ring is observed at 1016 cm-1 in the IR spectrum, 1014 cm-1 in the Raman spectrum and at 1014 cm-1 theoretically. The values of polarizability and hyperpolarizabilities were calculated and nonlinear optical properties are discussed. The HOMO-LUMO plot reveals the charge transfer possibilities in the molecule. The NBO analysis was computed and possible transitions were correlated with the electronic transitions. In the title compound, the imidazole ring and CH2 groups are tilted from each other and the thiourea group is tilted from the phenyl ring. Using MEP plot the electrophilic and nucleophilic regions are identified. Local reactivity properties were investigated by analysis of ALIE surfaces and Fukui functions. Oxidation and degradation properties were initially assessed by calculation of bond dissociation energies of all single acyclic bonds. Determination of atoms with pronounced interactions with water molecules was performed by calculation of radial distribution functions after molecular dynamics simulations. Chargehopping rates were calculated within Marcus semi-empiric approach, employing both DFT calculations and MD simulations. The molecular docking computational predictions were complemented by the in vitro antibacterial activity evaluation.

FW-CADIS Method for Global and Semi-Global Variance Reduction of Monte Carlo Radiation Transport Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wagner, John C; Peplow, Douglas E.; Mosher, Scott W

2014-01-01

This paper presents a new hybrid (Monte Carlo/deterministic) method for increasing the efficiency of Monte Carlo calculations of distributions, such as flux or dose rate distributions (e.g., mesh tallies), as well as responses at multiple localized detectors and spectra. This method, referred to as Forward-Weighted CADIS (FW-CADIS), is an extension of the Consistent Adjoint Driven Importance Sampling (CADIS) method, which has been used for more than a decade to very effectively improve the efficiency of Monte Carlo calculations of localized quantities, e.g., flux, dose, or reaction rate at a specific location. The basis of this method is the development ofmore » an importance function that represents the importance of particles to the objective of uniform Monte Carlo particle density in the desired tally regions. Implementation of this method utilizes the results from a forward deterministic calculation to develop a forward-weighted source for a deterministic adjoint calculation. The resulting adjoint function is then used to generate consistent space- and energy-dependent source biasing parameters and weight windows that are used in a forward Monte Carlo calculation to obtain more uniform statistical uncertainties in the desired tally regions. The FW-CADIS method has been implemented and demonstrated within the MAVRIC sequence of SCALE and the ADVANTG/MCNP framework. Application of the method to representative, real-world problems, including calculation of dose rate and energy dependent flux throughout the problem space, dose rates in specific areas, and energy spectra at multiple detectors, is presented and discussed. Results of the FW-CADIS method and other recently developed global variance reduction approaches are also compared, and the FW-CADIS method outperformed the other methods in all cases considered.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, R; Tian, L; Ge, H

Purpose: To evaluate the dosimetry of microscopic disease (MD) region of lung cancer in stereotactic body radiation therapy (SBRT). Methods: For simplicity, we assume organ moves along one dimension. The probability distribution function of tumor position was calculated according to the breathing cycle. The dose to the MD region was obtained through accumulating the treatment planning system calculated doses at different positions in a breathing cycle. A phantom experiment was then conducted to validate the calculated results using a motion phantom (The CIRS ‘Dynamic’ Thorax Phantom). The simulated breathing pattern used a cos4(x) curve with an amplitude of 10mm. Amore » 3-D conformal 7-field plan with 6X energy was created and the dose was calculated in the average intensity projection (AIP) simulation CT images. Both films (EBT2) and optically stimulated luminescence (OSL) detectors were inserted in the target of the phantom to measure the dose during radiation delivery (Varian Truebeam) and results were compared to planning dose parameters. Results: The Gamma analysis (3%/3mm) between measured dose using EBT2 film and calculated dose using AIP was 80.5%, indicating substantial dosimetric differences. While the Gamma analysis (3%/3mm) between measured dose using EBT2 and accumulated dose using 4D-CT was 98.9%, indicating the necessity of dose accumulation using 4D-CT. The measured doses using OSL and theoretically calculated doses using probability distribution function at the corresponding position were comparable. Conclusion: Use of static dose calculation in the treatment planning system could substantially underestimate the actually delivered dose in the MD region for a moving target. Funding Supported by NSFC, No.81372436.« less

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Analytic derivation of the next-to-leading order proton structure function F2p(x ,Q2) based on the Laplace transformation

NASA Astrophysics Data System (ADS)

Khanpour, Hamzeh; Mirjalili, Abolfazl; Tehrani, S. Atashbar

2017-03-01

An analytical solution based on the Laplace transformation technique for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations is presented at next-to-leading order accuracy in perturbative QCD. This technique is also applied to extract the analytical solution for the proton structure function, F2p(x ,Q2) , in the Laplace s space. We present the results for the separate parton distributions of all parton species, including valence quark densities, the antiquark and strange sea parton distribution functions (PDFs), and the gluon distribution. We successfully compare the obtained parton distribution functions and the proton structure function with the results from GJR08 [Gluck, Jimenez-Delgado, and Reya, Eur. Phys. J. C 53, 355 (2008)], 10.1140/epjc/s10052-007-0462-9 and KKT12 [Khanpour, Khorramian, and Tehrani, J. Phys. G 40, 045002 (2013)], 10.1088/0954-3899/40/4/045002 parametrization models as well as the x -space results using QCDnum code. Our calculations show a very good agreement with the available theoretical models as well as the deep inelastic scattering (DIS) experimental data throughout the small and large values of x . The use of our analytical solution to extract the parton densities and the proton structure function is discussed in detail to justify the analysis method, considering the accuracy and speed of calculations. Overall, the accuracy we obtain from the analytical solution using the inverse Laplace transform technique is found to be better than 1 part in 104 to 105. We also present a detailed QCD analysis of nonsinglet structure functions using all available DIS data to perform global QCD fits. In this regard we employ the Jacobi polynomial approach to convert the results from Laplace s space to Bjorken x space. The extracted valence quark densities are also presented and compared to the JR14, MMHT14, NNPDF, and CJ15 PDFs sets. We evaluate the numerical effects of target mass corrections (TMCs) and higher twist (HT) terms on various structure functions, and compare fits to data with and without these corrections.

Gamma-ray spectra and doses from the Little Boy replica

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moss, C.E.; Lucas, M.C.; Tisinger, E.W.

1984-01-01

Most radiation safety guidelines in the nuclear industry are based on the data concerning the survivors of the nuclear explosions at Hiroshima and Nagasaki. Crucial to determining these guidelines is the radiation from the explosions. We have measured gamma-ray pulse-height distributions from an accurate replica of the Little Boy device used at Hiroshima, operated at low power levels near critical. The device was placed outdoors on a stand 4 m from the ground to minimize environmental effects. The power levels were based on a monitor detector calibrated very carefully in independent experiments. High-resolution pulse-height distributions were acquired with a germaniummore » detector to identify the lines and to obtain line intensities. The 7631 to 7645 keV doublet from neutron capture in the heavy steel case was dominant. Low-resolution pulse-height distributions were acquired with bismuth-germanate detectors. We calculated flux spectra from these distributions using accurately measured detector response functions and efficiency curves. We then calculated dose-rate spectra from the flux spectra using a flux-to-dose-rate conversion procedure. The integral of each dose-rate spectrum gave an integral dose rate. The integral doses at 2 m ranged from 0.46 to 1.03 mrem per 10/sup 13/ fissions. The output of the Little Boy replica can be calculated with Monte Carlo codes. Comparison of our experimental spectra, line intensities, and integral doses can be used to verify these calculations at low power levels and give increased confidence to the calculated values from the explosion at Hiroshima. These calculations then can be used to establish better radiation safety guidelines. 7 references, 7 figures, 2 tables.« less

Beyond-Standard-Model Tensor Interaction and Hadron Phenomenology.

PubMed

Courtoy, Aurore; Baeßler, Stefan; González-Alonso, Martín; Liuti, Simonetta

2015-10-16

We evaluate the impact of recent developments in hadron phenomenology on extracting possible fundamental tensor interactions beyond the standard model. We show that a novel class of observables, including the chiral-odd generalized parton distributions, and the transversity parton distribution function can contribute to the constraints on this quantity. Experimental extractions of the tensor hadronic matrix elements, if sufficiently precise, will provide a, so far, absent testing ground for lattice QCD calculations.

Hydromagnetic Waves and Instabilities in Kappa Distribution Plasma

DTIC Science & Technology

2009-01-01

perpendicular effective particle temperatures, respec- tively. Two other parameters related to pM and pnl which naturally occur in the study of...role in determin- ing the excitation conditions of the field swelling and mirror instabilities [see Eqs. (60) and (65)]. Calculating pnl /pni from Eq...more convenient form of the perturbed distribution function /„ that may be used in- stead of Eq. (12) to obtain nn, pM, and pnl given by Eqs. (72

Extracting Micro-Doppler Radar Signatures from Rotating Targets Using Fourier-Bessel Transform and Time-Frequency Analysis

DTIC Science & Technology

2014-10-16

Time-Frequency analysis, Short-Time Fourier Transform, Wigner Ville Distribution, Fourier Bessel Transform, Fractional Fourier Transform. I...INTRODUCTION Most widely used time-frequency transforms are short-time Fourier Transform (STFT) and Wigner Ville distribution (WVD). In STFT, time and...frequency resolutions are limited by the size of window function used in calculating STFT. For mono-component signals, WVD gives the best time and frequency

A Method for Eliminating Beam Steering Error for the Modulated Absorption-Emission Thermometry Technique

DTIC Science & Technology

2015-01-01

emissivity and the radiative intensity of the gas over a spectral band. The temperature is then calculated from the Planck function. The technique does not...pressure budget for cooling channels reduces pump horsepower and turbine inlet temperature DISTRIBUTION STATEMENT A – Approved for public release...distribution unlimited 4 Status of Modeling and Simulation • Existing data set for film cooling effectiveness consists of wall heat flux measurements • CFD

Comparison of calculated and observed integral magnitudes for the globular cluster M13

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerashchenko, A.N.; Kadla, Z.I.

On the basis of a study of the distribution of stars in the central region of the globular cluster M13 it is found that integral photoelectric observations cover stars down to about the point of turnoff from the main sequence. Here the distribution of giants and stars of the horizontal branch as a function of distance from the center of the cluster is the same within limits of 0

Statistical distribution of time to crack initiation and initial crack size using service data

NASA Technical Reports Server (NTRS)

Heller, R. A.; Yang, J. N.

1977-01-01

Crack growth inspection data gathered during the service life of the C-130 Hercules airplane were used in conjunction with a crack propagation rule to estimate the distribution of crack initiation times and of initial crack sizes. A Bayesian statistical approach was used to calculate the fraction of undetected initiation times as a function of the inspection time and the reliability of the inspection procedure used.

Electron-hole pairs generation rate estimation irradiated by isotope Nickel-63 in silicone using GEANT4

NASA Astrophysics Data System (ADS)

Kovalev, I. V.; Sidorov, V. G.; Zelenkov, P. V.; Khoroshko, A. Y.; Lelekov, A. T.

2015-10-01

To optimize parameters of beta-electrical converter of isotope Nickel-63 radiation, model of the distribution of EHP generation rate in semiconductor must be derived. By using Monte-Carlo methods in GEANT4 system with ultra-low energy electron physics models this distribution in silicon calculated and approximated with Gauss function. Maximal efficient isotope layer thickness and maximal energy efficiency of EHP generation were estimated.

MRI contrast agent concentration and tumor interstitial fluid pressure.

PubMed

Liu, L J; Schlesinger, M

2016-10-07

The present work describes the relationship between tumor interstitial fluid pressure (TIFP) and the concentration of contrast agent for dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI). We predict the spatial distribution of TIFP based on that of contrast agent concentration. We also discuss the cases for estimating tumor interstitial volume fraction (void fraction or porosity of porous medium), ve, and contrast volume transfer constant, K(trans), by measuring the ratio of contrast agent concentration in tissue to that in plasma. A linear fluid velocity distribution may reflect a quadratic function of TIFP distribution and lead to a practical method for TIFP estimation. To calculate TIFP, the parameters or variables should preferably be measured along the direction of the linear fluid velocity (this is in the same direction as the gray value distribution of the image, which is also linear). This method may simplify the calculation for estimating TIFP. Crown Copyright © 2016. Published by Elsevier Ltd. All rights reserved.

Initial conditions in high-energy collisions

NASA Astrophysics Data System (ADS)

Petreska, Elena

This thesis is focused on the initial stages of high-energy collisions in the saturation regime. We start by extending the McLerran-Venugopalan distribution of color sources in the initial wave-function of nuclei in heavy-ion collisions. We derive a fourth-order operator in the action and discuss its relevance for the description of color charge distributions in protons in high-energy experiments. We calculate the dipole scattering amplitude in proton-proton collisions with the quartic action and find an agreement with experimental data. We also obtain a modification to the fluctuation parameter of the negative binomial distribution of particle multiplicities in proton-proton experiments. The result implies an advancement of the fourth-order action towards Gaussian when the energy is increased. Finally, we calculate perturbatively the expectation value of the magnetic Wilson loop operator in the first moments of heavy-ion collisions. For the magnetic flux we obtain a first non-trivial term that is proportional to the square of the area of the loop. The result is close to numerical calculations for small area loops.

Dynamics of photoexcited Ba+ cations in 4He nanodroplets

NASA Astrophysics Data System (ADS)

Leal, Antonio; Zhang, Xiaohang; Barranco, Manuel; Cargnoni, Fausto; Hernando, Alberto; Mateo, David; Mella, Massimo; Drabbels, Marcel; Pi, Martí

2016-03-01

We present a joint experimental and theoretical study on the desolvation of Ba+ cations in 4He nanodroplets excited via the 6p ← 6s transition. The experiments reveal an efficient desolvation process yielding mainly bare Ba+ cations and Ba+Hen exciplexes with n = 1 and 2. The speed distributions of the ions are well described by Maxwell-Boltzmann distributions with temperatures ranging from 60 to 178 K depending on the excitation frequency and Ba+ Hen exciplex size. These results have been analyzed by calculations based on a time-dependent density functional description for the helium droplet combined with classical dynamics for the Ba+. In agreement with experiment, the calculations reveal the dynamical formation of exciplexes following excitation of the Ba+ cation. In contrast to experimental observation, the calculations do not reveal desolvation of excited Ba+ cations or exciplexes, even when relaxation pathways to lower lying states are included.

Single crystal to polycrystal neutron transmission simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dessieux, Luc Lucius; Stoica, Alexandru Dan; Bingham, Philip R.

A collection of routines for calculation of the total cross section that determines the attenuation of neutrons by crystalline solids is presented. The total cross section is calculated semi-empirically as a function of crystal structure, neutron energy, temperature, and crystal orientation. The semi-empirical formula includes the contribution of parasitic Bragg scattering to the total cross section using both the crystal’s mosaic spread value and its orientation with respect to the neutron beam direction as parameters. These routines allow users to enter a distribution of crystal orientations for calculation of total cross sections of user defined powder or pseudo powder distributions,more » which enables simulation of non-uniformities such as texture and strain. In conclusion, the spectra for neutron transmission simulations in the neutron thermal energy range (2 meV–100 meV) are presented for single crystal and polycrystal samples and compared to measurements.« less

Single crystal to polycrystal neutron transmission simulation

DOE PAGES

Dessieux, Luc Lucius; Stoica, Alexandru Dan; Bingham, Philip R.

2018-02-02

A collection of routines for calculation of the total cross section that determines the attenuation of neutrons by crystalline solids is presented. The total cross section is calculated semi-empirically as a function of crystal structure, neutron energy, temperature, and crystal orientation. The semi-empirical formula includes the contribution of parasitic Bragg scattering to the total cross section using both the crystal’s mosaic spread value and its orientation with respect to the neutron beam direction as parameters. These routines allow users to enter a distribution of crystal orientations for calculation of total cross sections of user defined powder or pseudo powder distributions,more » which enables simulation of non-uniformities such as texture and strain. In conclusion, the spectra for neutron transmission simulations in the neutron thermal energy range (2 meV–100 meV) are presented for single crystal and polycrystal samples and compared to measurements.« less

The MONET code for the evaluation of the dose in hadrontherapy

NASA Astrophysics Data System (ADS)

Embriaco, A.

2018-01-01

The MONET is a code for the computation of the 3D dose distribution for protons in water. For the lateral profile, MONET is based on the Molière theory of multiple Coulomb scattering. To take into account also the nuclear interactions, we add to this theory a Cauchy-Lorentz function, where the two parameters are obtained by a fit to a FLUKA simulation. We have implemented the Papoulis algorithm for the passage from the projected to a 2D lateral distribution. For the longitudinal profile, we have implemented a new calculation of the energy loss that is in good agreement with simulations. The inclusion of the straggling is based on the convolution of energy loss with a Gaussian function. In order to complete the longitudinal profile, also the nuclear contributions are included using a linear parametrization. The total dose profile is calculated in a 3D mesh by evaluating at each depth the 2D lateral distributions and by scaling them at the value of the energy deposition. We have compared MONET with FLUKA in two cases: a single Gaussian beam and a lateral scan. In both cases, we have obtained a good agreement for different energies of protons in water.

Skyshine at neutron energies less than or equal to 400 MeV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alsmiller, A.G. Jr.; Barish, J.; Childs, R.L.

1980-10-01

The dose equivalent at an air-ground interface as a function of distance from an assumed azimuthally symmetric point source of neutrons can be calculated as a double integral. The integration is over the source strength as a function of energy and polar angle weighted by an importance function that depends on the source variables and on the distance from the source to the filed point. The neutron importance function for a source 15 m above the ground emitting only into the upper hemisphere has been calculated using the two-dimensional discrete ordinates code, DOT, and the first collision source code, GRTUNCL,more » in the adjoint mode. This importance function is presented for neutron energies less than or equal to 400 MeV, for source cosine intervals of 1 to .8, .8 to .6 to .4, .4 to .2 and .2 to 0, and for various distances from the source to the field point. As part of the adjoint calculations a photon importance function is also obtained. This importance function for photon energies less than or equal to 14 MEV and for various source cosine intervals and source-to-field point distances is also presented. These importance functions may be used to obtain skyshine dose equivalent estimates for any known source energy-angle distribution.« less

Constraining gluon distributions in nuclei using dijets in proton-proton and proton-lead collisions at $$\\sqrt{s_{_\\mathrm{NN}}} =$$ 5.02 TeV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sirunyan, Albert M; et al.

2018-05-12

The pseudorapidity distributions of dijets as a function of their average transverse momentum (more » $$p_\\mathrm{T}^\\text{ave}$$) are measured in proton-lead (pPb) and proton-proton (pp) collisions. The data samples were collected by the CMS experiment at the CERN LHC, at a nucleon-nucleon center-of-mass energy of 5.02 TeV. A significant modification of the pPb spectra with respect to the pp spectra is observed in all $$p_\\mathrm{T}^\\text{ave}$$ intervals investigated. The ratios of the pPb and pp distributions are compared to next-to-leading order perturbative quantum chromodynamics calculations with unbound nucleon and nuclear parton distribution functions (PDFs). These results give the first evidence that the gluon PDF at large Bjorken $x$ in lead ions is strongly suppressed with respect to the PDF in unbound nucleons.« less

Rényi entropies characterizing the shape and the extension of the phase space representation of quantum wave functions in disordered systems.

PubMed

Varga, Imre; Pipek, János

2003-08-01

We discuss some properties of the generalized entropies, called Rényi entropies, and their application to the case of continuous distributions. In particular, it is shown that these measures of complexity can be divergent; however, their differences are free from these divergences, thus enabling them to be good candidates for the description of the extension and the shape of continuous distributions. We apply this formalism to the projection of wave functions onto the coherent state basis, i.e., to the Husimi representation. We also show how the localization properties of the Husimi distribution on average can be reconstructed from its marginal distributions that are calculated in position and momentum space in the case when the phase space has no structure, i.e., no classical limit can be defined. Numerical simulations on a one-dimensional disordered system corroborate our expectations.

Conjugate gradient minimisation approach to generating holographic traps for ultracold atoms.

PubMed

Harte, Tiffany; Bruce, Graham D; Keeling, Jonathan; Cassettari, Donatella

2014-11-03

Direct minimisation of a cost function can in principle provide a versatile and highly controllable route to computational hologram generation. Here we show that the careful design of cost functions, combined with numerically efficient conjugate gradient minimisation, establishes a practical method for the generation of holograms for a wide range of target light distributions. This results in a guided optimisation process, with a crucial advantage illustrated by the ability to circumvent optical vortex formation during hologram calculation. We demonstrate the implementation of the conjugate gradient method for both discrete and continuous intensity distributions and discuss its applicability to optical trapping of ultracold atoms.

Data compression and genomes: a two-dimensional life domain map.

PubMed

Menconi, Giulia; Benci, Vieri; Buiatti, Marcello

2008-07-21

We define the complexity of DNA sequences as the information content per nucleotide, calculated by means of some Lempel-Ziv data compression algorithm. It is possible to use the statistics of the complexity values of the functional regions of different complete genomes to distinguish among genomes of different domains of life (Archaea, Bacteria and Eukarya). We shall focus on the distribution function of the complexity of non-coding regions. We show that the three domains may be plotted in separate regions within the two-dimensional space where the axes are the skewness coefficient and the curtosis coefficient of the aforementioned distribution. Preliminary results on 15 genomes are introduced.

Directional pair distribution function for diffraction line profile analysis of atomistic models

PubMed Central

Leonardi, Alberto; Leoni, Matteo; Scardi, Paolo

2013-01-01

The concept of the directional pair distribution function is proposed to describe line broadening effects in powder patterns calculated from atomistic models of nano-polycrystalline microstructures. The approach provides at the same time a description of the size effect for domains of any shape and a detailed explanation of the strain effect caused by the local atomic displacement. The latter is discussed in terms of different strain types, also accounting for strain field anisotropy and grain boundary effects. The results can in addition be directly read in terms of traditional line profile analysis, such as that based on the Warren–Averbach method. PMID:23396818

Spacing distribution functions for the one-dimensional point-island model with irreversible attachment

NASA Astrophysics Data System (ADS)

González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.

2011-07-01

We study the configurational structure of the point-island model for epitaxial growth in one dimension. In particular, we calculate the island gap and capture zone distributions. Our model is based on an approximate description of nucleation inside the gaps. Nucleation is described by the joint probability density pnXY(x,y), which represents the probability density to have nucleation at position x within a gap of size y. Our proposed functional form for pnXY(x,y) describes excellently the statistical behavior of the system. We compare our analytical model with extensive numerical simulations. Our model retains the most relevant physical properties of the system.

Effects of the crustal magnetic fields on the Martian atmospheric ion escape rate

NASA Astrophysics Data System (ADS)

Ramstad, R.; Barbash, S.; Futaana, Y.; Nilsson, H.; Holmstrom, M.

2015-12-01

Eight years (2007-2015) of ion flux measurements from Mars Express are used to empirically investigate the influence of the Martian crustal magnetic fields on the atmospheric ion escape rate. We combine ASPERA-3/IMA (Analyzer of Space Plasmas and Energetic Atoms/Ion Mass Analyzer) measurements taken during nominal upstream solar wind and solar Extreme Ultraviolet (EUV) conditions to compute global average ion distribution functions for varying solar zenith angles (SZA) of the strongest crustal field. Escape rates are subsequently calculated from each of the average distribution functions. A statistically significant increase in escape rate is found for high dayside SZA, compared to low SZA.

Generalized Boltzmann-Type Equations for Aggregation in Gases

NASA Astrophysics Data System (ADS)

Adzhiev, S. Z.; Vedenyapin, V. V.; Volkov, Yu. A.; Melikhov, I. V.

2017-12-01

The coalescence and fragmentation of particles in a dispersion system are investigated by applying kinetic theory methods, namely, by generalizing the Boltzmann kinetic equation to coalescence and fragmentation processes. Dynamic equations for the particle concentrations in the system are derived using the kinetic equations of motion. For particle coalescence and fragmentation, equations for the particle momentum, coordinate, and mass distribution functions are obtained and the coalescence and fragmentation coefficients are calculated. The equilibrium mass and velocity distribution functions of the particles in the dispersion system are found in the approximation of an active terminal group (Becker-Döring-type equation). The transition to a continuum description is performed.

IPR 1.0: an efficient method for calculating solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities

NASA Astrophysics Data System (ADS)

Zhang, Y.; Chen, W.; Li, J.

2013-12-01

Climate change may alter the spatial distribution, composition, structure, and functions of plant communities. Transitional zones between biomes, or ecotones, are particularly sensitive to climate change. Ecotones are usually heterogeneous with sparse trees. The dynamics of ecotones are mainly determined by the growth and competition of individual plants in the communities. Therefore it is necessary to calculate solar radiation absorbed by individual plants for understanding and predicting their responses to climate change. In this study, we developed an individual plant radiation model, IPR (version 1.0), to calculate solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities. The model is developed based on geometrical optical relationships assuming crowns of woody plants are rectangular boxes with uniform leaf area density. The model calculates the fractions of sunlit and shaded leaf classes and the solar radiation absorbed by each class, including direct radiation from the sun, diffuse radiation from the sky, and scattered radiation from the plant community. The solar radiation received on the ground is also calculated. We tested the model by comparing with the analytical solutions of random distributions of plants. The tests show that the model results are very close to the averages of the random distributions. This model is efficient in computation, and is suitable for ecological models to simulate long-term transient responses of plant communities to climate change.

User's Manual: Routines for Radiative Heat Transfer and Thermometry

NASA Technical Reports Server (NTRS)

Risch, Timothy K.

2016-01-01

Determining the intensity and spectral distribution of radiation emanating from a heated surface has applications in many areas of science and engineering. Areas of research in which the quantification of spectral radiation is used routinely include thermal radiation heat transfer, infrared signature analysis, and radiation thermometry. In the analysis of radiation, it is helpful to be able to predict the radiative intensity and the spectral distribution of the emitted energy. Presented in this report is a set of routines written in Microsoft Visual Basic for Applications (VBA) (Microsoft Corporation, Redmond, Washington) and incorporating functions specific to Microsoft Excel (Microsoft Corporation, Redmond, Washington) that are useful for predicting the radiative behavior of heated surfaces. These routines include functions for calculating quantities of primary importance to engineers and scientists. In addition, the routines also provide the capability to use such information to determine surface temperatures from spectral intensities and for calculating the sensitivity of the surface temperature measurements to unknowns in the input parameters.

Exact linearized Coulomb collision operator in the moment expansion

DOE PAGES

Ji, Jeong -Young; Held, Eric D.

2006-10-05

In the moment expansion, the Rosenbluth potentials, the linearized Coulomb collision operators, and the moments of the collision operators are analytically calculated for any moment. The explicit calculation of Rosenbluth potentials converts the integro-differential form of the Coulomb collision operator into a differential operator, which enables one to express the collision operator in a simple closed form for any arbitrary mass and temperature ratios. In addition, it is shown that gyrophase averaging the collision operator acting on arbitrary distribution functions is the same as the collision operator acting on the corresponding gyrophase averaged distribution functions. The moments of the collisionmore » operator are linear combinations of the fluid moments with collision coefficients parametrized by mass and temperature ratios. Furthermore, useful forms involving the small mass-ratio approximation are easily found since the collision operators and their moments are expressed in terms of the mass ratio. As an application, the general moment equations are explicitly written and the higher order heat flux equation is derived.« less

Low-energy electron scattering from water molecules: A study of angular distributions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gianturco, F.A.; Scialla, S.

1987-12-01

We report quantal calculations of elastic differential and momentum transfercross sections for the scattering of electrons by H/sub 2/O at low and intermediatecollision energies, i.e., from 2 to 20 eV. The fixed-nuclei approximation (FNA) was employed and a single-center expanded (SCE) wave function was used to represent the molecular target. The well-known divergence in the forward direction was corrected via Born closure formulas (see the text) and a parameter-free model, previously tested for methane targets, was used to describe exchange and polarization effects. The present results can be used to adequately describe angular distributions even at very small angles andmore » can be extended beyond the largest angles that have been experimentally measured. The behavior of momentum-transfer cross sections as a function of energy, and the comparison of our results with other static-exchange (SE) calculations, which use an entirely different approach, are presented and discussed.« less

Forward J / ψ production at high energy: Centrality dependence and mean transverse momentum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ducloué, B.; Lappi, T.; Mäntysaari, H.

2016-10-21

Forward rapidity J/more » $$\\psi$$ meson production in proton-nucleus collisions can be an important constraint of descriptions of the small- x nuclear wave function. In an earlier work we studied this process using a dipole cross section satisfying the Balitsky-Kovchegov equation, fit to HERA inclusive data and consistently extrapolated to the nuclear case using a standard Woods-Saxon distribution. In this paper we present further calculations of these cross sections, studying the mean transverse momentum of the meson and the dependence on collision centrality. We also extend the calculation to backward rapidities using nuclear parton distribution functions. Here, we show that the parametrization is overall rather consistent with the available experimental data. However, there is a tendency towards a too strong centrality dependence. This can be traced back to the rather small transverse area occupied by small- x gluons in the nucleon that is seen in the HERA data, compared to the total inelastic nucleon-nucleon cross section.« less

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

PubMed

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.

Skin dose from radionuclide contamination on clothing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Taylor, D.C.; Hussein, E.M.A.; Yuen, P.S.

1997-06-01

Skin dose due to radio nuclide contamination on clothing is calculated by Monte Carlo simulation of electron and photon radiation transport. Contamination due to a hot particle on some selected clothing geometries of cotton garment is simulated. The effect of backscattering in the surrounding air is taken into account. For each combination of source-clothing geometry, the dose distribution function in the skin, including the dose at tissue depths of 7 mg cm{sup -2} and 1,000 Mg cm{sup -2}, is calculated by simulating monoenergetic photon and electron sources. Skin dose due to contamination by a radionuclide is then determined by propermore » weighting of & monoenergetic dose distribution functions. The results are compared with the VARSKIN point-kernel code for some radionuclides, indicating that the latter code tends to under-estimate the dose for gamma and high energy beta sources while it overestimates skin dose for low energy beta sources. 13 refs., 4 figs., 2 tabs.« less

Open-source Framework for Storing and Manipulation of Plasma Chemical Reaction Data

NASA Astrophysics Data System (ADS)

Jenkins, T. G.; Averkin, S. N.; Cary, J. R.; Kruger, S. E.

2017-10-01

We present a new open-source framework for storage and manipulation of plasma chemical reaction data that has emerged from our in-house project MUNCHKIN. This framework consists of python scripts and C + + programs. It stores data in an SQL data base for fast retrieval and manipulation. For example, it is possible to fit cross-section data into most widely used analytical expressions, calculate reaction rates for Maxwellian distribution functions of colliding particles, and fit them into different analytical expressions. Another important feature of this framework is the ability to calculate transport properties based on the cross-section data and supplied distribution functions. In addition, this framework allows the export of chemical reaction descriptions in LaTeX format for ease of inclusion in scientific papers. With the help of this framework it is possible to generate corresponding VSim (Particle-In-Cell simulation code) and USim (unstructured multi-fluid code) input blocks with appropriate cross-sections.

Multistage degradation modeling for BLDC motor based on Wiener process

NASA Astrophysics Data System (ADS)

Yuan, Qingyang; Li, Xiaogang; Gao, Yuankai

2018-05-01

Brushless DC motors are widely used, and their working temperatures, regarding as degradation processes, are nonlinear and multistage. It is necessary to establish a nonlinear degradation model. In this research, our study was based on accelerated degradation data of motors, which are their working temperatures. A multistage Wiener model was established by using the transition function to modify linear model. The normal weighted average filter (Gauss filter) was used to improve the results of estimation for the model parameters. Then, to maximize likelihood function for parameter estimation, we used numerical optimization method- the simplex method for cycle calculation. Finally, the modeling results show that the degradation mechanism changes during the degradation of the motor with high speed. The effectiveness and rationality of model are verified by comparison of the life distribution with widely used nonlinear Wiener model, as well as a comparison of QQ plots for residual. Finally, predictions for motor life are gained by life distributions in different times calculated by multistage model.

A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets

DTIC Science & Technology

2015-04-01

distribution is unlimited. i CONTENTS Page Introduction 1 Two-dimensional Material Geometry and Analogs with Close-packed Systems 1 Matching... System Lattice Vectors: An Optimization Problem 1 Generating the System Unit Cell 3 Transition Metal Dichalcogenides (TMDCS) with Mismatched... system being analyzed. The creation of a unit cell that accurately describes the system remains one of the largest challenges for DFT calculations

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

PubMed

Liu, Jian; Miller, William H

2011-03-14

We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

Optical perturbation of atoms in weak localization

NASA Astrophysics Data System (ADS)

Yedjour, A.

2018-01-01

We determine the microscopic transport parameters that are necessary to describe the diffusion process of the atomic gas in optical speckle. We use the self-consistent theory to calculate the self-energy of the atomic gas. We compute the spectral function numerically by an average over disorder realizations in terms of the Greens function. We focus mainly on the behaviour of the energy distribution of the atoms to estimate a correction to the mobility edge. Our results show that the energy distribution of the atoms locates the mobility edge position under the disorder amplitude. This behaviour changes for each disorder parameter. We conclude that the disorder amplitude potential induced modification of the energy distribution of the atoms that plays a major role for the prediction of the mobility edge.

Baseline trace metals in water and sediment of the Baleh River-a tropical river in Sarawak, Malaysia.

PubMed

Sim, Siong Fong; Chai, Hui Ping; Nyanti, Lee; Ling, Teck Yee; Grinang, Jongkar

2016-09-01

Quantitative indices are classically employed to evaluate the contamination status of metals with reference to the baseline concentrations. The baselines vary considerably across different geographical zones. It is imperative to determine the local geochemical baseline to evaluate the contamination status. No study has been done to establish the background concentrations in tropical rivers of this region. This paper reports the background concentrations of metals in water and sediment of the Baleh River, Sarawak, derived based on the statistical methods where the areas possibly disturbed are distinguished from the undisturbed area. The baseline levels of six elements in water determined were Al (0.34 mg/L), Fe (0.51 mg/L), Mn (0.12 mg/L), Cu (0.01 mg/L), Pb (0.03 mg/L), and Zn (0.05 mg/L). Arsenic and selenium were below the detection limit. For sediment, the background values were established according to statistical methods including (mean + 2σ), iterative 2σ, cumulative distribution frequency, interquartile, and calculation distribution function. The background values derived using the iterative 2σ algorithm and calculated distribution function were relatively lower. The baseline levels calculated were within the range reported in the literatures mainly from tropical and sub-tropical regions. The upper limits proposed for nine elements in sediment were Al (100,879 mg/kg), Cr (75.45 mg/kg), Cu (34.59 mg/kg), Fe (37,823 mg/kg), Mn (793 mg/kg), Ni (22.88 mg/kg), Pb (27.26 mg/kg), Zn (70.64 mg/kg), and Hg (0.33 mg/kg). Quantitative indices calculated suggest low risk of contamination at the Baleh River.

Computational nano-material design of exotic luminescent materials based upon europium doped gallium nitrides

NASA Astrophysics Data System (ADS)

Masago, Akira; Fukushima, Tetsuya; Sato, Kazunori; Katayama-Yoshida, Hiroshi

2015-03-01

Eu-doped GaN has attracted much attention, because the red light luminescence ability provides us with expectations to realize monolithic full-color LEDs, which work on seamless conditions such as substrates, electrodes, and operating bias voltages. Toward implementation of multifunctional activity into the luminescent materials using the spinodal nano-structures, we investigate atomic configurations and magnetic structures of the GaN crystal codoped with Eu, Mg, Si, O, and/or the vacancies using the density functional method (DFT) calculations. Our calculations show that the impurity clusterized distributions are energetically favorable more than the homogeneous distribution. Moreover, analyses of the formation energy and binding energy suggest that the clusterized distributions are spontaneously formed by the nano-spinodal decomposition. Though the host matrix has no magnetic moments, the cluster has finite magnetic moments, where Zener's p-f exchange interaction works between the Eu f-state and the nearby N p-states.

Proton-driven electromagnetic instabilities in high-speed solar wind streams

NASA Technical Reports Server (NTRS)

Abraham-Shrauner, B.; Asbridge, J. R.; Bame, S. J.; Feldman, W. C.

1979-01-01

Electromagnetic instabilities of the field-aligned, right-hand circularly polarized magnetosonic wave and the left-hand circularly polarized Alfven wave driven by two drifted proton components are analyzed for model parameters determined from Imp 7 solar wind proton data measured during high-speed flow conditions. Growth rates calculated using bi-Lorentzian forms for the main and beam proton as well as core and halo electron velocity distributions do not differ significantly from those calculated using bi-Maxwellian forms. Using distribution parameters determined from 17 measured proton spectra, we show that considering the uncertainties the magnetosonic wave may be linearly stable and the Alfven wave is linearly unstable. Because proton velocity distribution function shapes are observed to persist for times long compared to the proton gyroperiod, the latter result suggests that linear stability theory fails for proton-driven ion cyclotron waves in the high-speed solar wind.

Calculation of Energetic Ion Tail from Ion Cyclotron Resonance Frequency Heating

NASA Astrophysics Data System (ADS)

Wang, Jianguo; Li, Youyi; Li, Jiangang

1994-04-01

The second harmonic frequency of hydrogen ion cyclotron resonance heating experiment on HT-6M tokamak was studied by adding the quasi-linear wave-ion interaction term in the two-dimensional (velocity space), time-dependent, nonlinear and multispecies Fokker-Planck equation. The temporal evolution of ion distribution function and relevant parameters were calculated and compared with experiment data. The calculation shows that the ion temperature increases, high-energy ion tail (above 5 keV) and anisotropy appear when the wave is injected to plasma. The simulations are in reasonable agreement with experiment data.

Ab initio calculation of the potential bubble nucleus 34Si

NASA Astrophysics Data System (ADS)

Duguet, T.; Somà, V.; Lecluse, S.; Barbieri, C.; Navrátil, P.

2017-03-01

Background: The possibility that an unconventional depletion (referred to as a "bubble") occurs in the center of the charge density distribution of certain nuclei due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. Based on a mean-field rationale, a correlation between the occurrence of such a semibubble and an anomalously weak splitting between low angular-momentum spin-orbit partners has been further conjectured. Energy density functional and valence-space shell model calculations have been performed to identify and characterize the best candidates, among which 34Si appears as a particularly interesting case. While the experimental determination of the charge density distribution of the unstable 34Si is currently out of reach, (d ,p ) experiments on this nucleus have been performed recently to test the correlation between the presence of a bubble and an anomalously weak 1 /2--3 /2- splitting in the spectrum of 35Si as compared to 37S. Purpose: We study the potential bubble structure of 34Si on the basis of the state-of-the-art ab initio self-consistent Green's function many-body method. Methods: We perform the first ab initio calculations of 34Si and 36S. In addition to binding energies, the first observables of interest are the charge density distribution and the charge root-mean-square radius for which experimental data exist in 36S. The next observable of interest is the low-lying spectroscopy of 35Si and 37S obtained from (d ,p ) experiments along with the spectroscopy of 33Al and 35P obtained from knock-out experiments. The interpretation in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input internucleon interactions. The convergence of the results with respect to the truncation of the many-body expansion, i.e., with respect to the many-body correlations included in the calculation, is studied in detail. We eventually compare our predictions to state-of-the-art multireference energy density functional and shell model calculations. Results: The prediction regarding the (non)existence of the bubble structure in 34Si varies significantly with the nuclear Hamiltonian used. However, demanding that the experimental charge density distribution and the root-mean-square radius of 36S be well reproduced, along with 34Si and 36S binding energies, only leaves the NNLOsat Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of 34Si, is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1 /2--3 /2- splitting in the spectrum of 35Si as compared to 37S. Conclusions: The occurrence of a bubble structure in the charge distribution of 34Si is convincingly established on the basis of state-of-the-art ab initio calculations. This prediction will have to be reexamined in the future when improved chiral nuclear Hamiltonians are constructed. On the experimental side, present results act as a strong motivation to measure the charge density distribution of 34Si in future electron scattering experiments on unstable nuclei. In the meantime, it is of interest to perform one-neutron removal on 34Si and 36S in order to further test our theoretical spectral strength distributions over a wide energy range.

Theoretical analysis of the influence of aerosol size distribution and physical activity on particle deposition pattern in human lungs.

PubMed

Voutilainen, Arto; Kaipio, Jari P; Pekkanen, Juha; Timonen, Kirsi L; Ruuskanen, Juhani

2004-01-01

A theoretical comparison of modeled particle depositions in the human respiratory tract was performed by taking into account different particle number and mass size distributions and physical activity in an urban environment. Urban-air data on particulate concentrations in the size range 10 nm-10 microm were used to estimate the hourly average particle number and mass size distribution functions. The functions were then combined with the deposition probability functions obtained from a computerized ICRP 66 deposition model of the International Commission on Radiological Protection to calculate the numbers and masses of particles deposited in five regions of the respiratory tract of a male adult. The man's physical activity and minute ventilation during the day were taken into account in the calculations. Two different mass and number size distributions of aerosol particles with equal (computed) <10 microm particle mass concentrations gave clearly different deposition patterns in the central and peripheral regions of the human respiratory tract. The deposited particle numbers and masses were much higher during the day (0700-1900) than during the night (1900-0700) because an increase in physical activity and ventilation were temporally associated with highly increased traffic-derived particles in urban outdoor air. In future analyses of the short-term associations between particulate air pollution and health, it would not only be important to take into account the outdoor-to-indoor penetration of different particle sizes and human time-activity patterns, but also actual lung deposition patterns and physical activity in significant microenvironments.

Reference hypernetted chain theory for ferrofluid bilayer: Distribution functions compared with Monte Carlo

NASA Astrophysics Data System (ADS)

Polyakov, Evgeny A.; Vorontsov-Velyaminov, Pavel N.

2014-08-01

Properties of ferrofluid bilayer (modeled as a system of two planar layers separated by a distance h and each layer carrying a soft sphere dipolar liquid) are calculated in the framework of inhomogeneous Ornstein-Zernike equations with reference hypernetted chain closure (RHNC). The bridge functions are taken from a soft sphere (1/r12) reference system in the pressure-consistent closure approximation. In order to make the RHNC problem tractable, the angular dependence of the correlation functions is expanded into special orthogonal polynomials according to Lado. The resulting equations are solved using the Newton-GRMES algorithm as implemented in the public-domain solver NITSOL. Orientational densities and pair distribution functions of dipoles are compared with Monte Carlo simulation results. A numerical algorithm for the Fourier-Hankel transform of any positive integer order on a uniform grid is presented.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid MgxBi1-x Alloys

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; You, Yu-Wei; Kong, Xiang-Shan; Liu, C. S.

2013-03-01

The microscopic structure and dynamics of liquid MgxBi1-x(x = 0.5, 0.6, 0.7) alloys together with pure liquid Mg and Bi metals were investigated by means of ab initio molecular dynamics simulations. We present results of structure properties including pair correlation function, structural factor, bond-angle distribution function and bond order parameter, and their composition dependence. The dynamical and electronic properties have also been studied. The structure factor and pair correlation function are in agreement with the available experimental data. The calculated bond-angle distribution function and bond order parameter suggest that the stoichiometric composition Mg3Bi2 exhibits a different local structure order compared with other concentrations, which help us understand the appearance of the minimum electronic conductivity at this composition observed in previous experiments.

A concise introduction to Colombeau generalized functions and their applications in classical electrodynamics

NASA Astrophysics Data System (ADS)

Gsponer, Andre

2009-01-01

The objective of this introduction to Colombeau algebras of generalized functions (in which distributions can be freely multiplied) is to explain in elementary terms the essential concepts necessary for their application to basic nonlinear problems in classical physics. Examples are given in hydrodynamics and electrodynamics. The problem of the self-energy of a point electric charge is worked out in detail: the Coulomb potential and field are defined as Colombeau generalized functions, and integrals of nonlinear expressions corresponding to products of distributions (such as the square of the Coulomb field and the square of the delta function) are calculated. Finally, the methods introduced in Gsponer (2007 Eur. J. Phys. 28 267, 2007 Eur. J. Phys. 28 1021 and 2007 Eur. J. Phys. 28 1241), to deal with point-like singularities in classical electrodynamics are confirmed.

A realistic analysis of the phonon growth characteristics in a degenerate semiconductor using a simplified model of Fermi-Dirac distribution

NASA Astrophysics Data System (ADS)

Basu, A.; Das, B.; Middya, T. R.; Bhattacharya, D. P.

2017-01-01

The phonon growth characteristic in a degenerate semiconductor has been calculated under the condition of low temperature. If the lattice temperature is high, the energy of the intravalley acoustic phonon is negligibly small compared to the average thermal energy of the electrons. Hence one can traditionally assume the electron-phonon collisions to be elastic and approximate the Bose-Einstein (B.E.) distribution for the phonons by the simple equipartition law. However, in the present analysis at the low lattice temperatures, the interaction of the non equilibrium electrons with the acoustic phonons becomes inelastic and the simple equipartition law for the phonon distribution is not valid. Hence the analysis is made taking into account the inelastic collisions and the complete form of the B.E. distribution. The high-field distribution function of the carriers given by Fermi-Dirac (F.D.) function at the field dependent carrier temperature, has been approximated by a well tested model that apparently overcomes the intrinsic problem of correct evaluation of the integrals involving the product and powers of the Fermi function. Hence the results thus obtained are more reliable compared to the rough estimation that one may obtain from using the exact F.D. function, but taking recourse to some over simplified approximations.

Estimate of uncertainties in polarized parton distributions

NASA Astrophysics Data System (ADS)

Miyama, M.; Goto, Y.; Hirai, M.; Kobayashi, H.; Kumano, S.; Morii, T.; Saito, N.; Shibata, T.-A.; Yamanishi, T.

2001-10-01

From \\chi^2 analysis of polarized deep inelastic scattering data, we determined polarized parton distribution functions (Y. Goto et al. (AAC), Phys. Rev. D 62, 34017 (2000).). In order to clarify the reliability of the obtained distributions, we should estimate uncertainties of the distributions. In this talk, we discuss the pol-PDF uncertainties by using a Hessian method. A Hessian matrix H_ij is given by second derivatives of the \\chi^2, and the error matrix \\varepsilon_ij is defined as the inverse matrix of H_ij. Using the error matrix, we calculate the error of a function F by (δ F)^2 = sum_i,j fracpartial Fpartial ai \\varepsilon_ij fracpartial Fpartial aj , where a_i,j are the parameters in the \\chi^2 analysis. Using this method, we show the uncertainties of the pol-PDF, structure functions g_1, and spin asymmetries A_1. Furthermore, we show a role of future experiments such as the RHIC-Spin. An important purpose of planned experiments in the near future is to determine the polarized gluon distribution function Δ g (x) in detail. We reanalyze the pol-PDF uncertainties including the gluon fake data which are expected to be given by the upcoming experiments. From this analysis, we discuss how much the uncertainties of Δ g (x) can be improved by such measurements.

Local scattering stress distribution on surface of a spherical cell in optical stretcher

NASA Astrophysics Data System (ADS)

Bareil, Paul B.; Sheng, Yunlong; Chiou, Arthur

2006-12-01

We calculate stress distribution on the surface of a spherical cell trapped by two counter propagating beams in the optical stretcher in the ray optics regime. We demonstrate that the local scattering stress is perpendicular to the spherical refractive surface regardless of incident angle, polarization and the reflectance and transmittance at the surface. We explain the apparition of peaks in the stress distribution, which were not revealed in the existing theory. We consider the divergence of the incident beams from the fibers, and express the stress distribution as a function of fiber-to-cell distance. The new theory can predict the cell’s deformation more precisely.

Intensity Modulated Radiation Treatment of Prostate Cancer Guided by High Field MR Spectroscopic Imaging

DTIC Science & Technology

2005-05-01

constructed with incorporation of the nonuniform dose prescription. The functional unit density distribution in a sensitive structure is also considered...of the corresponding organ, and -b(i) is the target, we define the effective dose at a voxel as the physical functional unit density. The value of n...cr, tended to include the nonuniform functional unit density dis- D,(i) the calculated dose in voxel i, DO(i) the prescription tribution using Eq. (8

Propagation of eigenmodes and transfer functions in waveguide WDM structures

NASA Astrophysics Data System (ADS)

Mashkov, Vladimir A.; Francoeur, S.; Geuss, U.; Neiser, K.; Temkin, Henryk

1998-02-01

A method of propagation functions and transfer amplitudes suitable for the design of integrated optical circuits is presented. The method is based on vectorial formulation of electrodynamics: the distributions and propagation of electromagnetic fields in optical circuits is described by equivalent surface sources. This approach permits a division of complex optical waveguide structures into sets of primitive blocks and to separately calculate the transfer function and the transfer amplitude for each block. The transfer amplitude of the entire optical system is represented by a convolution of transfer amplitudes of its primitive blocks. The eigenvalues and eigenfunctions of arbitrary waveguide structure are obtained in the WKB approximation and compared with other methods. The general approach is illustrated with the transfer amplitude calculations for Dragone's star coupler and router.

Simulation of the Electrical Field in Equine Larynx to Optimize Functional Electrical Stimulation in Denervated Musculus Cricoarythenoideus Dorsalis

PubMed Central

Martinek, Johannes

2014-01-01

Distribution of the electrical field is very important to activate muscle and nerve cells properly. One therapeutic method to treat Recurrent Laryngeal Neuropathy (RLN) in horses can be performed by Functional Electrical Stimulation (FES). Current method to optimize the stimulation effect is to use implanted quadripolar electrodes to the musculus cricoarythenoideus dorsalis (CAD) and testing electrode configuration until best possible optimum is reached. For better understanding and finding of maximum possible activation of CAD a simulation model of the actual entire setting is currently in development. Therefore the geometric model is built from CT-data of a dissected larynx containing the quadripolar electrodes as well as fiducials for later data registration. The geometric model is the basis for a finite difference method containing of voxels with corresponding electrical conductivity of the different types of tissue due to threshold segmentation of the CT-data. Model validation can be done by the measurement of the 3D electrical potential distribution of a larynx positioned in an electrolytic tray. Finally, measured and calculated results have to be compared as well as further investigated. Preliminary results show, that changes of electrode as well as conductivity configuration leads to significant different voltage distributions and can be well presented by equipotential lines superimposed CT-slices – a Matlab graphical user interface visualizes the results in freely selectable slices of the 3D geometry. Voltage distribution along theoretically estimated fiber paths could be calculated as well as visualized. For further calculation of nerve or denervated muscle fiber activation and its optimization, real fiber paths have to be defined and referenced to the potential- and the CT-data. PMID:26913137

Distribution of electromagnetic field and group velocities in two-dimensional periodic systems with dissipative metallic components

NASA Astrophysics Data System (ADS)

Kuzmiak, Vladimir; Maradudin, Alexei A.

1998-09-01

We study the distribution of the electromagnetic field of the eigenmodes and corresponding group velocities associated with the photonic band structures of two-dimensional periodic systems consisting of an array of infinitely long parallel metallic rods whose intersections with a perpendicular plane form a simple square lattice. We consider both nondissipative and lossy metallic components characterized by a complex frequency-dependent dielectric function. Our analysis is based on the calculation of the complex photonic band structure obtained by using a modified plane-wave method that transforms the problem of solving Maxwell's equations into the problem of diagonalizing an equivalent non-Hermitian matrix. In order to investigate the nature and the symmetry properties of the eigenvectors, which significantly affect the optical properties of the photonic lattices, we evaluate the associated field distribution at the high symmetry points and along high symmetry directions in the two-dimensional first Brillouin zone of the periodic system. By considering both lossless and lossy metallic rods we study the effect of damping on the spatial distribution of the eigenvectors. Then we use the Hellmann-Feynman theorem and the eigenvectors and eigenfrequencies obtained from a photonic band-structure calculation based on a standard plane-wave approach applied to the nondissipative system to calculate the components of the group velocities associated with individual bands as functions of the wave vector in the first Brillouin zone. From the group velocity of each eigenmode the flow of energy is examined. The results obtained indicate a strong directional dependence of the group velocity, and confirm the experimental observation that a photonic crystal is a potentially efficient tool in controlling photon propagation.

Transverse momentum dependent (TMD) parton distribution functions generated in the modified DGLAP formalism based on the valence-like distributions

NASA Astrophysics Data System (ADS)

Hosseinkhani, H.; Modarres, M.; Olanj, N.

2017-07-01

Transverse momentum dependent (TMD) parton distributions, also referred to as unintegrated parton distribution functions (UPDFs), are produced via the Kimber-Martin-Ryskin (KMR) prescription. The GJR08 set of parton distribution functions (PDFs) which are based on the valence-like distributions is used, at the leading order (LO) and the next-to-leading order (NLO) approximations, as inputs of the KMR formalism. The general and the relative behaviors of the generated TMD PDFs at LO and NLO and their ratios in a wide range of the transverse momentum values, i.e. kt2 = 10, 102, 104 and 108GeV2 are investigated. It is shown that the properties of the parent valence-like PDFs are imprinted on the daughter TMD PDFs. Imposing the angular ordering constraint (AOC) leads to the dynamical variable limits on the integrals which in turn increase the contributions from the lower scales at lower kt2. The results are compared with our previous studies based on the MSTW2008 input PDFs and it is shown that the present calculation gives flatter TMD PDFs. Finally, a comparison of longitudinal structure function (FL) is made by using the produced TMD PDFs and those that were generated through the MSTW2008-LO PDF from our previous work and the corresponding data from H1 and ZEUS collaborations and a reasonable agreement is found.

Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

NASA Astrophysics Data System (ADS)

Arshad, Suhana; Pillai, Renjith Raveendran; Zainuri, Dian Alwani; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Armaković, Stevan; Armaković, Sanja J.

2017-09-01

In the present study, single crystals of E)-3-(3,5-dichlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one, were prepared and structurally characterized by single crystal X-ray diffraction analysis. The molecular structure crystallized in monoclinic crystal system with P21/c space group. Sensitivity of the title molecule towards electrophilic attacks has been examined by calculations of average localized ionization energies (ALIE) and their mapping to electron density surface. Further determination of atoms that could be important reactive centres has been performed by calculations of Fukui functions. Sensitivity of title molecule towards autoxidation and hydrolysis mechanisms has been assessed by calculations of bond dissociation energies and radial distribution functions (RDF), respectively. Also, in order to explore possible binding mode of the title compound towards Dihydrofolate reductase enzyme, we have utilized in silico molecular docking to explore possible binding modes of the title compound with the DHFR enzyme.

Kappa and other nonequilibrium distributions from the Fokker-Planck equation and the relationship to Tsallis entropy.

PubMed

Shizgal, Bernie D

2018-05-01

This paper considers two nonequilibrium model systems described by linear Fokker-Planck equations for the time-dependent velocity distribution functions that yield steady state Kappa distributions for specific system parameters. The first system describes the time evolution of a charged test particle in a constant temperature heat bath of a second charged particle. The time dependence of the distribution function of the test particle is given by a Fokker-Planck equation with drift and diffusion coefficients for Coulomb collisions as well as a diffusion coefficient for wave-particle interactions. A second system involves the Fokker-Planck equation for electrons dilutely dispersed in a constant temperature heat bath of atoms or ions and subject to an external time-independent uniform electric field. The momentum transfer cross section for collisions between the two components is assumed to be a power law in reduced speed. The time-dependent Fokker-Planck equations for both model systems are solved with a numerical finite difference method and the approach to equilibrium is rationalized with the Kullback-Leibler relative entropy. For particular choices of the system parameters for both models, the steady distribution is found to be a Kappa distribution. Kappa distributions were introduced as an empirical fitting function that well describe the nonequilibrium features of the distribution functions of electrons and ions in space science as measured by satellite instruments. The calculation of the Kappa distribution from the Fokker-Planck equations provides a direct physically based dynamical approach in contrast to the nonextensive entropy formalism by Tsallis [J. Stat. Phys. 53, 479 (1988)JSTPBS0022-471510.1007/BF01016429].

Kappa and other nonequilibrium distributions from the Fokker-Planck equation and the relationship to Tsallis entropy

NASA Astrophysics Data System (ADS)

Shizgal, Bernie D.

2018-05-01

This paper considers two nonequilibrium model systems described by linear Fokker-Planck equations for the time-dependent velocity distribution functions that yield steady state Kappa distributions for specific system parameters. The first system describes the time evolution of a charged test particle in a constant temperature heat bath of a second charged particle. The time dependence of the distribution function of the test particle is given by a Fokker-Planck equation with drift and diffusion coefficients for Coulomb collisions as well as a diffusion coefficient for wave-particle interactions. A second system involves the Fokker-Planck equation for electrons dilutely dispersed in a constant temperature heat bath of atoms or ions and subject to an external time-independent uniform electric field. The momentum transfer cross section for collisions between the two components is assumed to be a power law in reduced speed. The time-dependent Fokker-Planck equations for both model systems are solved with a numerical finite difference method and the approach to equilibrium is rationalized with the Kullback-Leibler relative entropy. For particular choices of the system parameters for both models, the steady distribution is found to be a Kappa distribution. Kappa distributions were introduced as an empirical fitting function that well describe the nonequilibrium features of the distribution functions of electrons and ions in space science as measured by satellite instruments. The calculation of the Kappa distribution from the Fokker-Planck equations provides a direct physically based dynamical approach in contrast to the nonextensive entropy formalism by Tsallis [J. Stat. Phys. 53, 479 (1988), 10.1007/BF01016429].

Measurement of double-differential cross sections for top quark pair production in pp collisions at √{s} = 8 {TeV} and impact on parton distribution functions

NASA Astrophysics Data System (ADS)

Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Erö, J.; Flechl, M.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; König, A.; Krätschmer, I.; Liko, D.; Matsushita, T.; Mikulec, I.; Rabady, D.; Rad, N.; Rahbaran, B.; Rohringer, H.; Schieck, J.; Strauss, J.; Waltenberger, W.; Wulz, C.-E.; Dvornikov, O.; Makarenko, V.; Mossolov, V.; Suarez Gonzalez, J.; Zykunov, V.; Shumeiko, N.; Alderweireldt, S.; De Wolf, E. A.; Janssen, X.; Lauwers, J.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Abu Zeid, S.; Blekman, F.; D'Hondt, J.; Daci, N.; De Bruyn, I.; Deroover, K.; Lowette, S.; Moortgat, S.; Moreels, L.; Olbrechts, A.; Python, Q.; Skovpen, K.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Parijs, I.; Brun, H.; Clerbaux, B.; De Lentdecker, G.; Delannoy, H.; Fasanella, G.; Favart, L.; Goldouzian, R.; Grebenyuk, A.; Karapostoli, G.; Lenzi, T.; Léonard, A.; Luetic, J.; Maerschalk, T.; Marinov, A.; Randle-conde, A.; Seva, T.; Vander Velde, C.; Vanlaer, P.; Vannerom, D.; Yonamine, R.; Zenoni, F.; Zhang, F.; Cornelis, T.; Dobur, D.; Fagot, A.; Gul, M.; Khvastunov, I.; Poyraz, D.; Salva, S.; Schöfbeck, R.; Tytgat, M.; Van Driessche, W.; Yazgan, E.; Zaganidis, N.; Bakhshiansohi, H.; Bondu, O.; Brochet, S.; Bruno, G.; Caudron, A.; De Visscher, S.; Delaere, C.; Delcourt, M.; Francois, B.; Giammanco, A.; Jafari, A.; Komm, M.; Krintiras, G.; Lemaitre, V.; Magitteri, A.; Mertens, A.; Musich, M.; Piotrzkowski, K.; Quertenmont, L.; Selvaggi, M.; Vidal Marono, M.; Wertz, S.; Beliy, N.; Aldá Júnior, W. L.; Alves, F. L.; Alves, G. A.; Brito, L.; Hensel, C.; Moraes, A.; Pol, M. E.; Rebello Teles, P.; Chagas, E. Belchior Batista Das; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; Da Silveira, G. G.; De Jesus Damiao, D.; De Oliveira Martins, C.; De Souza, S. Fonseca; Guativa, L. M. Huertas; Malbouisson, H.; Matos Figueiredo, D.; Mora Herrera, C.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Torres Da Silva De Araujo, F.; Vilela Pereira, A.; Ahuja, S.; Bernardes, C. A.; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Moon, C. S.; Novaes, S. F.; Padula, Sandra S.; Romero Abad, D.; Ruiz Vargas, J. C.; Aleksandrov, A.; Hadjiiska, R.; Iaydjiev, P.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Vutova, M.; Dimitrov, A.; Glushkov, I.; Litov, L.; Pavlov, B.; Petkov, P.; Fang, W.; Ahmad, M.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Chen, Y.; Cheng, T.; Jiang, C. H.; Leggat, D.; Liu, Z.; Romeo, F.; Ruan, M.; Shaheen, S. M.; Spiezia, A.; Tao, J.; Wang, C.; Wang, Z.; Zhang, H.; Zhao, J.; Ban, Y.; Chen, G.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Xu, Z.; Avila, C.; Cabrera, A.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; González Hernández, C. F.; Ruiz Alvarez, J. D.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Puljak, I.; Ribeiro Cipriano, P. M.; Sculac, T.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Ferencek, D.; Kadija, K.; Mesic, B.; Susa, T.; Ather, M. W.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Rykaczewski, H.; Finger, M.; Finger, M.; Carrera Jarrin, E.; Ellithi Kamel, A.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Perrini, L.; Raidal, M.; Tiko, A.; Veelken, C.; Eerola, P.; Pekkanen, J.; Voutilainen, M.; Härkönen, J.; Järvinen, T.; Karimäki, V.; Kinnunen, R.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Ghosh, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Kucher, I.; Locci, E.; Machet, M.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Abdulsalam, A.; Antropov, I.; Baffioni, S.; Beaudette, F.; Busson, P.; Cadamuro, L.; Chapon, E.; Charlot, C.; Davignon, O.; Granier de Cassagnac, R.; Jo, M.; Lisniak, S.; Miné, P.; Nguyen, M.; Ochando, C.; Ortona, G.; Paganini, P.; Pigard, P.; Regnard, S.; Salerno, R.; Sirois, Y.; Stahl Leiton, A. G.; Strebler, T.; Yilmaz, Y.; Zabi, A.; Zghiche, A.; Agram, J.-L.; Andrea, J.; Bloch, D.; Brom, J.-M.; Buttignol, M.; Chabert, E. C.; Chanon, N.; Collard, C.; Conte, E.; Coubez, X.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Bihan, A.-C. Le; Van Hove, P.; Gadrat, S.; Beauceron, S.; Bernet, C.; Boudoul, G.; Carrillo Montoya, C. A.; Chierici, R.; Contardo, D.; Courbon, B.; Depasse, P.; El Mamouni, H.; Fay, J.; Finco, L.; Gascon, S.; Gouzevitch, M.; Grenier, G.; Ille, B.; Lagarde, F.; Laktineh, I. B.; Lethuillier, M.; Mirabito, L.; Pequegnot, A. L.; Perries, S.; Popov, A.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Khvedelidze, A.; Lomidze, D.; Autermann, C.; Beranek, S.; Feld, L.; Kiesel, M. K.; Klein, K.; Lipinski, M.; Preuten, M.; Schomakers, C.; Schulz, J.; Verlage, T.; Albert, A.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Endres, M.; Erdmann, M.; Erdweg, S.; Esch, T.; Fischer, R.; Güth, A.; Hamer, M.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Knutzen, S.; Merschmeyer, M.; Meyer, A.; Millet, P.; Mukherjee, S.; Olschewski, M.; Padeken, K.; Pook, T.; Radziej, M.; Reithler, H.; Rieger, M.; Scheuch, F.; Sonnenschein, L.; Teyssier, D.; Thüer, S.; Cherepanov, V.; Flügge, G.; Kargoll, B.; Kress, T.; Künsken, A.; Lingemann, J.; Müller, T.; Nehrkorn, A.; Nowack, A.; Pistone, C.; Pooth, O.; Stahl, A.; Aldaya Martin, M.; Arndt, T.; Asawatangtrakuldee, C.; Beernaert, K.; Behnke, O.; Behrens, U.; Bin Anuar, A. A.; Borras, K.; Campbell, A.; Connor, P.; Contreras-Campana, C.; Costanza, F.; Diez Pardos, C.; Dolinska, G.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Eren, E.; Gallo, E.; Garay Garcia, J.; Geiser, A.; Gizhko, A.; Grados Luyando, J. M.; Grohsjean, A.; Gunnellini, P.; Harb, A.; Hauk, J.; Hempel, M.; Jung, H.; Kalogeropoulos, A.; Karacheban, O.; Kasemann, M.; Keaveney, J.; Kleinwort, C.; Korol, I.; Krücker, D.; Lange, W.; Lelek, A.; Lenz, T.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Mankel, R.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Roland, B.; Sahin, M. Ö.; Saxena, P.; Schoerner-Sadenius, T.; Spannagel, S.; Stefaniuk, N.; Van Onsem, G. P.; Walsh, R.; Wissing, C.; Zenaiev, O.; Blobel, V.; Centis Vignali, M.; Draeger, A. R.; Dreyer, T.; Garutti, E.; Gonzalez, D.; Haller, J.; Hoffmann, M.; Junkes, A.; Klanner, R.; Kogler, R.; Kovalchuk, N.; Kurz, S.; Lapsien, T.; Marchesini, I.; Marconi, D.; Meyer, M.; Niedziela, M.; Nowatschin, D.; Pantaleo, F.; Peiffer, T.; Perieanu, A.; Scharf, C.; Schleper, P.; Schmidt, A.; Schumann, S.; Schwandt, J.; Sonneveld, J.; Stadie, H.; Steinbrück, G.; Stober, F. M.; Stöver, M.; Tholen, H.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Vormwald, B.; Akbiyik, M.; Barth, C.; Baur, S.; Baus, C.; Berger, J.; Butz, E.; Caspart, R.; Chwalek, T.; Colombo, F.; De Boer, W.; Dierlamm, A.; Fink, S.; Freund, B.; Friese, R.; Giffels, M.; Gilbert, A.; Goldenzweig, P.; Haitz, D.; Hartmann, F.; Heindl, S. M.; Husemann, U.; Kassel, F.; Katkov, I.; Kudella, S.; Mildner, H.; Mozer, M. U.; Müller, Th.; Plagge, M.; Quast, G.; Rabbertz, K.; Röcker, S.; Roscher, F.; Schröder, M.; Shvetsov, I.; Sieber, G.; Simonis, H. J.; Ulrich, R.; Wayand, S.; Weber, M.; Weiler, T.; Williamson, S.; Wöhrmann, C.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Topsis-Giotis, I.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Tziaferi, E.; Kousouris, K.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Loukas, N.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Filipovic, N.; Pasztor, G.; Bencze, G.; Hajdu, C.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Karancsi, J.; Makovec, A.; Molnar, J.; Szillasi, Z.; Bartók, M.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Komaragiri, J. R.; Bahinipati, S.; Bhowmik, S.; Choudhury, S.; Mal, P.; Mandal, K.; Nayak, A.; Sahoo, D. K.; Sahoo, N.; Swain, S. K.; Bansal, S.; Beri, S. B.; Bhatnagar, V.; Chawla, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, A.; Kaur, M.; Kumar, R.; Kumari, P.; Mehta, A.; Mittal, M.; Singh, J. B.; Walia, G.; Kumar, Ashok; Bhardwaj, A.; Choudhary, B. C.; Garg, R. B.; Keshri, S.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, R.; Sharma, V.; Bhattacharya, R.; Bhattacharya, S.; Chatterjee, K.; Dey, S.; Dutt, S.; Dutta, S.; Ghosh, S.; Majumdar, N.; Modak, A.; Mondal, K.; Mukhopadhyay, S.; Nandan, S.; Purohit, A.; Roy, A.; Roy, D.; Roy Chowdhury, S.; Sarkar, S.; Sharan, M.; Thakur, S.; Behera, P. K.; Chudasama, R.; Dutta, D.; Jha, V.; Kumar, V.; Mohanty, A. K.; Netrakanti, P. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Dugad, S.; Kole, G.; Mahakud, B.; Mitra, S.; Mohanty, G. B.; Parida, B.; Sur, N.; Sutar, B.; Banerjee, S.; Dewanjee, R. K.; Ganguly, S.; Guchait, M.; Jain, Sa.; Kumar, S.; Maity, M.; Majumder, G.; Mazumdar, K.; Sarkar, T.; Wickramage, N.; Chauhan, S.; Dube, S.; Hegde, V.; Kapoor, A.; Kothekar, K.; Pandey, S.; Rane, A.; Sharma, S.; Chenarani, S.; Eskandari Tadavani, E.; Etesami, S. M.; Khakzad, M.; Mohammadi Najafabadi, M.; Naseri, M.; Paktinat Mehdiabadi, S.; Rezaei Hosseinabadi, F.; Safarzadeh, B.; Zeinali, M.; Felcini, M.; Grunewald, M.; Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Sharma, A.; Silvestris, L.; Venditti, R.; Verwilligen, P.; Abbiendi, G.; Battilana, C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Albergo, S.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Lenzi, P.; Meschini, M.; Paoletti, S.; Russo, L.; Sguazzoni, G.; Strom, D.; Viliani, L.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Primavera, F.; Calvelli, V.; Ferro, F.; Monge, M. R.; Robutti, E.; Tosi, S.; Brianza, L.; Brivio, F.; Ciriolo, V.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Ghezzi, A.; Govoni, P.; Malberti, M.; Malvezzi, S.; Manzoni, R. A.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Pigazzini, S.; Ragazzi, S.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; De Nardo, G.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Fienga, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Paolucci, P.; Sciacca, C.; Thyssen, F.; Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Antunes De Oliveira, A. Carvalho; Checchia, P.; Dall'Osso, M.; De Castro Manzano, P.; Dorigo, T.; Dosselli, U.; Gasparini, U.; Gonella, F.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Rossin, R.; Simonetto, F.; Torassa, E.; Ventura, S.; Zanetti, M.; Zotto, P.; Braghieri, A.; Fallavollita, F.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Ressegotti, M.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.; Alunni Solestizi, L.; Bilei, G. M.; Ciangottini, D.; Fanò, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Mariani, V.; Menichelli, M.; Saha, A.; Santocchia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Fedi, G.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Barone, L.; Cavallari, F.; Cipriani, M.; Del Re, D.; Diemoz, M.; Gelli, S.; Longo, E.; Margaroli, F.; Marzocchi, B.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bartosik, N.; Bellan, R.; Biino, C.; Cartiglia, N.; Cenna, F.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Monteno, M.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Pinna Angioni, G. L.; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Shchelina, K.; Sola, V.; Solano, A.; Staiano, A.; Traczyk, P.; Belforte, S.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Zanetti, A.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Lee, J.; Lee, S.; Lee, S. W.; Oh, Y. D.; Sekmen, S.; Son, D. C.; Yang, Y. C.; Lee, A.; Kim, H.; Brochero Cifuentes, J. A.; Kim, T. J.; Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Ha, S.; Hong, B.; Jo, Y.; Kim, Y.; Lee, K.; Lee, K. S.; Lee, S.; Lim, J.; Park, S. K.; Roh, Y.; Almond, J.; Kim, J.; Lee, H.; Oh, S. B.; Radburn-Smith, B. C.; Seo, S. H.; Yang, U. K.; Yoo, H. D.; Yu, G. B.; Choi, M.; Kim, H.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.; Choi, Y.; Goh, J.; Hwang, C.; Lee, J.; Yu, I.; Dudenas, V.; Juodagalvis, A.; Vaitkus, J.; Ahmed, I.; Ibrahim, Z. A.; Md Ali, M. A. B.; Mohamad Idris, F.; Wan Abdullah, W. A. T.; Yusli, M. N.; Zolkapli, Z.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Lopez-Fernandez, R.; Magaña Villalba, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.; Carrillo Moreno, S.; Oropeza Barrera, C.; Vazquez Valencia, F.; Carpinteyro, S.; Pedraza, I.; Salazar Ibarguen, H. A.; Uribe Estrada, C.; Morelos Pineda, A.; Krofcheck, D.; Butler, P. H.; Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Saddique, A.; Shah, M. A.; Shoaib, M.; Waqas, M.; Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.; Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Pyskir, A.; Walczak, M.; Bargassa, P.; Beirão Da Cruz E Silva, C.; Calpas, B.; Di Francesco, A.; Faccioli, P.; Gallinaro, M.; Hollar, J.; Leonardo, N.; Lloret Iglesias, L.; Nemallapudi, M. V.; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Afanasiev, S.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Palichik, V.; Perelygin, V.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Voytishin, N.; Zarubin, A.; Chtchipounov, L.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Murzin, V.; Oreshkin, V.; Sulimov, V.; Vorobyev, A.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Toms, M.; Vlasov, E.; Zhokin, A.; Aushev, T.; Bylinkin, A.; Danilov, M.; Popova, E.; Rusinov, V.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Terkulov, A.; Baskakov, A.; Belyaev, A.; Boos, E.; Bunichev, V.; Dubinin, M.; Dudko, L.; Ershov, A.; Klyukhin, V.; Korneeva, N.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Perfilov, M.; Savrin, V.; Volkov, P.; Blinov, V.; Skovpen, Y.; Shtol, D.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Elumakhov, D.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Cirkovic, P.; Devetak, D.; Dordevic, M.; Milosevic, J.; Rekovic, V.; Alcaraz Maestre, J.; Barrio Luna, M.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Pérez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.; de Trocóniz, J. F.; Missiroli, M.; Moran, D.; Cuevas, J.; Erice, C.; Fernandez Menendez, J.; Gonzalez Caballero, I.; González Fernández, J. R.; Palencia Cortezon, E.; Sanchez Cruz, S.; Suárez Andrés, I.; Vischia, P.; Vizan Garcia, J. M.; Cabrillo, I. J.; Calderon, A.; Curras, E.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Martinez Rivero, C.; Matorras, F.; Piedra Gomez, J.; Rodrigo, T.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Baillon, P.; Ball, A. H.; Barney, D.; Bloch, P.; Bocci, A.; Botta, C.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; Chen, Y.; Cimmino, A.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Roeck, A.; Di Marco, E.; Dobson, M.; Dorney, B.; du Pree, T.; Duggan, D.; Dünser, M.; Dupont, N.; Elliott-Peisert, A.; Everaerts, P.; Fartoukh, S.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Girone, M.; Glege, F.; Gulhan, D.; Gundacker, S.; Guthoff, M.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kieseler, J.; Kirschenmann, H.; Knünz, V.; Kornmayer, A.; Kortelainen, M. J.; Krammer, M.; Lange, C.; Lecoq, P.; Lourenço, C.; Lucchini, M. T.; Malgeri, L.; Mannelli, M.; Martelli, A.; Meijers, F.; Merlin, J. A.; Mersi, S.; Meschi, E.; Milenovic, P.; Moortgat, F.; Morovic, S.; Mulders, M.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Sakulin, H.; Sauvan, J. B.; Schäfer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Tosi, M.; Treille, D.; Triossi, A.; Tsirou, A.; Veckalns, V.; Veres, G. I.; Verweij, M.; Wardle, N.; Wöhri, H. K.; Zagozdzinska, A.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Rohe, T.; Wiederkehr, S. A.; Bachmair, F.; Bäni, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donegà, M.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lustermann, W.; Mangano, B.; Marionneau, M.; Martinez Ruiz del Arbol, P.; Masciovecchio, M.; Meinhard, M. T.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrin, G.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Schönenberger, M.; Starodumov, A.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.; Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; De Cosa, A.; Donato, S.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Seitz, C.; Yang, Y.; Zucchetta, A.; Candelise, V.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Pozdnyakov, A.; Yu, S. S.; Kumar, Arun; Chang, P.; Chang, Y. H.; Chao, Y.; Chen, K. F.; Chen, P. H.; Fiori, F.; Hou, W.-S.; Hsiung, Y.; Liu, Y. F.; Lu, R.-S.; Miñano Moya, M.; Paganis, E.; Psallidas, A.; Tsai, J. F.; Asavapibhop, B.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.; Adiguzel, A.; Boran, F.; Cerci, S.; Damarseckin, S.; Demiroglu, Z. S.; Dozen, C.; Dumanoglu, I.; Girgis, S.; Gokbulut, G.; Guler, Y.; Hos, I.; Kangal, E. E.; Kara, O.; Kiminsu, U.; Oglakci, M.; Onengut, G.; Ozdemir, K.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Turkcapar, S.; Zorbakir, I. S.; Zorbilmez, C.; Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.; Gülmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.; Cakir, A.; Cankocak, K.; Sen, S.; Grynyov, B.; Levchuk, L.; Sorokin, P.; Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Burns, D.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; Seif El Nasr-storey, S.; Smith, D.; Smith, V. J.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.; Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Di Maria, R.; Dunne, P.; Elwood, A.; Futyan, D.; Haddad, Y.; Hall, G.; Iles, G.; James, T.; Lane, R.; Laner, C.; Lyons, L.; Magnan, A.-M.; Malik, S.; Mastrolorenzo, L.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Scott, E.; Seez, C.; Summers, S.; Tapper, A.; Uchida, K.; Vazquez Acosta, M.; Virdee, T.; Wright, J.; Zenz, S. C.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.; Bartek, R.; Dominguez, A.; Buccilli, A.; Cooper, S. I.; Henderson, C.; Rumerio, P.; West, C.; Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.; Benelli, G.; Cutts, D.; Garabedian, A.; Hakala, J.; Heintz, U.; Hogan, J. M.; Jesus, O.; Kwok, K. H. M.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Spencer, E.; Syarif, R.; Breedon, R.; Burns, D.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Flores, C.; Funk, G.; Gardner, M.; Ko, W.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Shalhout, S.; Shi, M.; Smith, J.; Squires, M.; Stolp, D.; Tos, K.; Tripathi, M.; Bachtis, M.; Bravo, C.; Cousins, R.; Dasgupta, A.; Florent, A.; Hauser, J.; Ignatenko, M.; Mccoll, N.; Saltzberg, D.; Schnaible, C.; Valuev, V.; Weber, M.; Bouvier, E.; Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Ghiasi Shirazi, S. M. A.; Hanson, G.; Heilman, J.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Olmedo Negrete, M.; Paneva, M. I.; Shrinivas, A.; Si, W.; Wei, H.; Wimpenny, S.; Yates, B. R.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; Derdzinski, M.; Gerosa, R.; Holzner, A.; Klein, D.; Krutelyov, V.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wood, J.; Würthwein, F.; Yagil, A.; Zevi Della Porta, G.; Amin, N.; Bhandari, R.; Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Franco Sevilla, M.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Heller, R.; Incandela, J.; Mullin, S. D.; Ovcharova, A.; Qu, H.; Richman, J.; Stuart, D.; Suarez, I.; Yoo, J.; Anderson, D.; Bendavid, J.; Bornheim, A.; Bunn, J.; Duarte, J.; Lawhorn, J. M.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.; Andrews, M. B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.; Weinberg, M.; Cumalat, J. P.; Ford, W. T.; Jensen, F.; Johnson, A.; Krohn, M.; Leontsinis, S.; Mulholland, T.; Stenson, K.; Wagner, S. R.; Alexander, J.; Chaves, J.; Chu, J.; Dittmer, S.; Mcdermott, K.; Mirman, N.; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Tan, S. M.; Tao, Z.; Thom, J.; Tucker, J.; Wittich, P.; Zientek, M.; Winn, D.; Abdullin, S.; Albrow, M.; Apollinari, G.; Apresyan, A.; Banerjee, S.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cremonesi, M.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Grünendahl, S.; Gutsche, O.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, M.; Liu, T.; Lopes De Sá, R.; Lykken, J.; Maeshima, K.; Magini, N.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Ristori, L.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strait, J.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.; Wu, Y.; Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Low, J. F.; Ma, P.; Matchev, K.; Mei, H.; Mitselmakher, G.; Rank, D.; Shchutska, L.; Sperka, D.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Ackert, A.; Adams, T.; Askew, A.; Bein, S.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Kolberg, T.; Perry, T.; Prosper, H.; Santra, A.; Yohay, R.; Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Noonan, D.; Roy, T.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Cavanaugh, R.; Chen, X.; Evdokimov, O.; Gerber, C. E.; Hangal, D. A.; Hofman, D. J.; Jung, K.; Kamin, J.; Sandoval Gonzalez, I. D.; Trauger, H.; Varelas, N.; Wang, H.; Wu, Z.; Zhang, J.; Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; You, C.; Al-bataineh, A.; Baringer, P.; Bean, A.; Boren, S.; Bowen, J.; Castle, J.; Forthomme, L.; Khalil, S.; Kropivnitskaya, A.; Majumder, D.; Mcbrayer, W.; Murray, M.; Sanders, S.; Stringer, R.; Tapia Takaki, J. D.; Wang, Q.; Ivanov, A.; Kaadze, K.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.; Rebassoo, F.; Wright, D.; Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, S. C.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Jeng, G. Y.; Kellogg, R. G.; Kunkle, J.; Mignerey, A. C.; Ricci-Tam, F.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.; Abercrombie, D.; Allen, B.; Apyan, A.; Azzolini, V.; Barbieri, R.; Baty, A.; Bi, R.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; D'Alfonso, M.; Demiragli, Z.; Gomez Ceballos, G.; Goncharov, M.; Hsu, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Krajczar, K.; Lai, Y. S.; Lee, Y.-J.; Levin, A.; Luckey, P. D.; Maier, B.; Marini, A. C.; Mcginn, C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Tatar, K.; Velicanu, D.; Wang, J.; Wang, T. W.; Wyslouch, B.; Benvenuti, A. C.; Chatterjee, R. M.; Evans, A.; Hansen, P.; Kalafut, S.; Kao, S. C.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Tambe, N.; Turkewitz, J.; Acosta, J. G.; Oliveros, S.; Avdeeva, E.; Bloom, K.; Claes, D. R.; Fangmeier, C.; Gonzalez Suarez, R.; Kamalieddin, R.; Kravchenko, I.; Malta Rodrigues, A.; Monroy, J.; Siado, J. E.; Snow, G. R.; Stieger, B.; Alyari, M.; Dolen, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Nguyen, D.; Parker, A.; Rappoccio, S.; Roozbahani, B.; Alverson, G.; Barberis, E.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; Teixeira De Lima, R.; Trocino, D.; Wang, R.-J.; Wood, D.; Bhattacharya, S.; Charaf, O.; Hahn, K. A.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M. H.; Sung, K.; Trovato, M.; Velasco, M.; Dev, N.; Hildreth, M.; Hurtado Anampa, K.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Rupprecht, N.; Smith, G.; Taroni, S.; Wayne, M.; Wolf, M.; Woodard, A.; Alimena, J.; Antonelli, L.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Francis, B.; Hart, A.; Hill, C.; Ji, W.; Liu, B.; Luo, W.; Puigh, D.; Winer, B. L.; Wulsin, H. W.; Cooperstein, S.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Lange, D.; Luo, J.; Marlow, D.; Medvedeva, T.; Mei, K.; Ojalvo, I.; Olsen, J.; Palmer, C.; Piroué, P.; Stickland, D.; Svyatkovskiy, A.; Tully, C.; Malik, S.; Barker, A.; Barnes, V. E.; Folgueras, S.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, A. W.; Khatiwada, A.; Miller, D. H.; Neumeister, N.; Schulte, J. F.; Shi, X.; Sun, J.; Wang, F.; Xie, W.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.; Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. T.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.; Agapitos, A.; Chou, J. P.; Gershtein, Y.; Gómez Espinosa, T. A.; Halkiadakis, E.; Heindl, M.; Hughes, E.; Kaplan, S.; Kunnawalkam Elayavalli, R.; Kyriacou, S.; Lath, A.; Montalvo, R.; Nash, K.; Osherson, M.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Delannoy, A. G.; Foerster, M.; Heideman, J.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.; Bouhali, O.; Celik, A.; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Huang, T.; Juska, E.; Kamon, T.; Mueller, R.; Pakhotin, Y.; Patel, R.; Perloff, A.; Perniè, L.; Rathjens, D.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.; Akchurin, N.; Damgov, J.; De Guio, F.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Gurpinar, E.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Peltola, T.; Undleeb, S.; Volobouev, I.; Wang, Z.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Melo, A.; Ni, H.; Sheldon, P.; Tuo, S.; Velkovska, J.; Xu, Q.; Arenton, M. W.; Barria, P.; Cox, B.; Hirosky, R.; Ledovskoy, A.; Li, H.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Xia, F.; Clarke, C.; Harr, R.; Karchin, P. E.; Sturdy, J.; Zaleski, S.; Belknap, D. A.; Buchanan, J.; Caillol, C.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Hervé, A.; Hussain, U.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Pierro, G. A.; Polese, G.; Ruggles, T.; Savin, A.; Smith, N.; Smith, W. H.; Taylor, D.; Woods, N.

2017-07-01

Normalized double-differential cross sections for top quark pair (t\\overline{t}) production are measured in pp collisions at a centre-of-mass energy of 8 {TeV} with the CMS experiment at the LHC. The analyzed data correspond to an integrated luminosity of 19.7 {fb}^{-1}. The measurement is performed in the dilepton e^{± }μ ^{∓ } final state. The t\\overline{t} cross section is determined as a function of various pairs of observables characterizing the kinematics of the top quark and t\\overline{t} system. The data are compared to calculations using perturbative quantum chromodynamics at next-to-leading and approximate next-to-next-to-leading orders. They are also compared to predictions of Monte Carlo event generators that complement fixed-order computations with parton showers, hadronization, and multiple-parton interactions. Overall agreement is observed with the predictions, which is improved when the latest global sets of proton parton distribution functions are used. The inclusion of the measured t\\overline{t} cross sections in a fit of parametrized parton distribution functions is shown to have significant impact on the gluon distribution.

Measurement of double-differential cross sections for top quark pair production in pp collisions at [Formula: see text][Formula: see text] and impact on parton distribution functions.

PubMed

Sirunyan, A M; Tumasyan, A; Adam, W; Asilar, E; Bergauer, T; Brandstetter, J; Brondolin, E; Dragicevic, M; Erö, J; Flechl, M; Friedl, M; Frühwirth, R; Ghete, V M; Hartl, C; Hörmann, N; Hrubec, J; Jeitler, M; König, A; Krätschmer, I; Liko, D; Matsushita, T; Mikulec, I; Rabady, D; Rad, N; Rahbaran, B; Rohringer, H; Schieck, J; Strauss, J; Waltenberger, W; Wulz, C-E; Dvornikov, O; Makarenko, V; Mossolov, V; Suarez Gonzalez, J; Zykunov, V; Shumeiko, N; Alderweireldt, S; De Wolf, E A; Janssen, X; Lauwers, J; Van De Klundert, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Van Spilbeeck, A; Abu Zeid, S; Blekman, F; D'Hondt, J; Daci, N; De Bruyn, I; Deroover, K; Lowette, S; Moortgat, S; Moreels, L; Olbrechts, A; Python, Q; Skovpen, K; Tavernier, S; Van Doninck, W; Van Mulders, P; Van Parijs, I; Brun, H; Clerbaux, B; De Lentdecker, G; Delannoy, H; Fasanella, G; Favart, L; Goldouzian, R; Grebenyuk, A; Karapostoli, G; Lenzi, T; Léonard, A; Luetic, J; Maerschalk, T; Marinov, A; Randle-Conde, A; Seva, T; Vander Velde, C; Vanlaer, P; Vannerom, D; Yonamine, R; Zenoni, F; Zhang, F; Cornelis, T; Dobur, D; Fagot, A; Gul, M; Khvastunov, I; Poyraz, D; Salva, S; Schöfbeck, R; Tytgat, M; Van Driessche, W; Yazgan, E; Zaganidis, N; Bakhshiansohi, H; Bondu, O; Brochet, S; Bruno, G; Caudron, A; De Visscher, S; Delaere, C; Delcourt, M; Francois, B; Giammanco, A; Jafari, A; Komm, M; Krintiras, G; Lemaitre, V; Magitteri, A; Mertens, A; Musich, M; Piotrzkowski, K; Quertenmont, L; Selvaggi, M; Vidal Marono, M; Wertz, S; Beliy, N; Aldá Júnior, W L; Alves, F L; Alves, G A; Brito, L; Hensel, C; Moraes, A; Pol, M E; Rebello Teles, P; Chagas, E Belchior Batista Das; Carvalho, W; Chinellato, J; Custódio, A; Da Costa, E M; Da Silveira, G G; De Jesus Damiao, D; De Oliveira Martins, C; De Souza, S Fonseca; Guativa, L M Huertas; Malbouisson, H; Matos Figueiredo, D; Mora Herrera, C; Mundim, L; Nogima, H; Prado Da Silva, W L; Santoro, A; Sznajder, A; Tonelli Manganote, E J; Torres Da Silva De Araujo, F; Vilela Pereira, A; Ahuja, S; Bernardes, C A; Dogra, S; Fernandez Perez Tomei, T R; Gregores, E M; Mercadante, P G; Moon, C S; Novaes, S F; Padula, Sandra S; Romero Abad, D; Ruiz Vargas, J C; Aleksandrov, A; Hadjiiska, R; Iaydjiev, P; Rodozov, M; Stoykova, S; Sultanov, G; Vutova, M; Dimitrov, A; Glushkov, I; Litov, L; Pavlov, B; Petkov, P; Fang, W; Ahmad, M; Bian, J G; Chen, G M; Chen, H S; Chen, M; Chen, Y; Cheng, T; Jiang, C H; Leggat, D; Liu, Z; Romeo, F; Ruan, M; Shaheen, S M; Spiezia, A; Tao, J; Wang, C; Wang, Z; Zhang, H; Zhao, J; Ban, Y; Chen, G; Li, Q; Liu, S; Mao, Y; Qian, S J; Wang, D; Xu, Z; Avila, C; Cabrera, A; Chaparro Sierra, L F; Florez, C; Gomez, J P; González Hernández, C F; Ruiz Alvarez, J D; Sanabria, J C; Godinovic, N; Lelas, D; Puljak, I; Ribeiro Cipriano, P M; Sculac, T; Antunovic, Z; Kovac, M; Brigljevic, V; Ferencek, D; Kadija, K; Mesic, B; Susa, T; Ather, M W; Attikis, A; Mavromanolakis, G; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Rykaczewski, H; Finger, M; Finger, M; Carrera Jarrin, E; Ellithi Kamel, A; Mahmoud, M A; Radi, A; Kadastik, M; Perrini, L; Raidal, M; Tiko, A; Veelken, C; Eerola, P; Pekkanen, J; Voutilainen, M; Härkönen, J; Järvinen, T; Karimäki, V; Kinnunen, R; Lampén, T; Lassila-Perini, K; Lehti, S; Lindén, T; Luukka, P; Tuominiemi, J; Tuovinen, E; Wendland, L; Talvitie, J; Tuuva, T; Besancon, M; Couderc, F; Dejardin, M; Denegri, D; Fabbro, B; Faure, J L; Favaro, C; Ferri, F; Ganjour, S; Ghosh, S; Givernaud, A; Gras, P; Hamel de Monchenault, G; Jarry, P; Kucher, I; Locci, E; Machet, M; Malcles, J; Rander, J; Rosowsky, A; Titov, M; Abdulsalam, A; Antropov, I; Baffioni, S; Beaudette, F; Busson, P; Cadamuro, L; Chapon, E; Charlot, C; Davignon, O; Granier de Cassagnac, R; Jo, M; Lisniak, S; Miné, P; Nguyen, M; Ochando, C; Ortona, G; Paganini, P; Pigard, P; Regnard, S; Salerno, R; Sirois, Y; Stahl Leiton, A G; Strebler, T; Yilmaz, Y; Zabi, A; Zghiche, A; Agram, J-L; Andrea, J; Bloch, D; Brom, J-M; Buttignol, M; Chabert, E C; Chanon, N; Collard, C; Conte, E; Coubez, X; Fontaine, J-C; Gelé, D; Goerlach, U; Bihan, A-C Le; Van Hove, P; Gadrat, S; Beauceron, S; Bernet, C; Boudoul, G; Carrillo Montoya, C A; Chierici, R; Contardo, D; Courbon, B; Depasse, P; El Mamouni, H; Fay, J; Finco, L; Gascon, S; Gouzevitch, M; Grenier, G; Ille, B; Lagarde, F; Laktineh, I B; Lethuillier, M; Mirabito, L; Pequegnot, A L; Perries, S; Popov, A; Sordini, V; Vander Donckt, M; Verdier, P; Viret, S; Khvedelidze, A; Lomidze, D; Autermann, C; Beranek, S; Feld, L; Kiesel, M K; Klein, K; Lipinski, M; Preuten, M; Schomakers, C; Schulz, J; Verlage, T; Albert, A; Brodski, M; Dietz-Laursonn, E; Duchardt, D; Endres, M; Erdmann, M; Erdweg, S; Esch, T; Fischer, R; Güth, A; Hamer, M; Hebbeker, T; Heidemann, C; Hoepfner, K; Knutzen, S; Merschmeyer, M; Meyer, A; Millet, P; Mukherjee, S; Olschewski, M; Padeken, K; Pook, T; Radziej, M; Reithler, H; Rieger, M; Scheuch, F; Sonnenschein, L; Teyssier, D; Thüer, S; Cherepanov, V; Flügge, G; Kargoll, B; Kress, T; Künsken, A; Lingemann, J; Müller, T; Nehrkorn, A; Nowack, A; Pistone, C; Pooth, O; Stahl, A; Aldaya Martin, M; Arndt, T; Asawatangtrakuldee, C; Beernaert, K; Behnke, O; Behrens, U; Bin Anuar, A A; Borras, K; Campbell, A; Connor, P; Contreras-Campana, C; Costanza, F; Diez Pardos, C; Dolinska, G; Eckerlin, G; Eckstein, D; Eichhorn, T; Eren, E; Gallo, E; Garay Garcia, J; Geiser, A; Gizhko, A; Grados Luyando, J M; Grohsjean, A; Gunnellini, P; Harb, A; Hauk, J; Hempel, M; Jung, H; Kalogeropoulos, A; Karacheban, O; Kasemann, M; Keaveney, J; Kleinwort, C; Korol, I; Krücker, D; Lange, W; Lelek, A; Lenz, T; Leonard, J; Lipka, K; Lobanov, A; Lohmann, W; Mankel, R; Melzer-Pellmann, I-A; Meyer, A B; Mittag, G; Mnich, J; Mussgiller, A; Pitzl, D; Placakyte, R; Raspereza, A; Roland, B; Sahin, M Ö; Saxena, P; Schoerner-Sadenius, T; Spannagel, S; Stefaniuk, N; Van Onsem, G P; Walsh, R; Wissing, C; Zenaiev, O; Blobel, V; Centis Vignali, M; Draeger, A R; Dreyer, T; Garutti, E; Gonzalez, D; Haller, J; Hoffmann, M; Junkes, A; Klanner, R; Kogler, R; Kovalchuk, N; Kurz, S; Lapsien, T; Marchesini, I; Marconi, D; Meyer, M; Niedziela, M; Nowatschin, D; Pantaleo, F; Peiffer, T; Perieanu, A; Scharf, C; Schleper, P; Schmidt, A; Schumann, S; Schwandt, J; Sonneveld, J; Stadie, H; Steinbrück, G; Stober, F M; Stöver, M; Tholen, H; Troendle, D; Usai, E; Vanelderen, L; Vanhoefer, A; Vormwald, B; Akbiyik, M; Barth, C; Baur, S; Baus, C; Berger, J; Butz, E; Caspart, R; Chwalek, T; Colombo, F; De Boer, W; Dierlamm, A; Fink, S; Freund, B; Friese, R; Giffels, M; Gilbert, A; Goldenzweig, P; Haitz, D; Hartmann, F; Heindl, S M; Husemann, U; Kassel, F; Katkov, I; Kudella, S; Mildner, H; Mozer, M U; Müller, Th; Plagge, M; Quast, G; Rabbertz, K; Röcker, S; Roscher, F; Schröder, M; Shvetsov, I; Sieber, G; Simonis, H J; Ulrich, R; Wayand, S; Weber, M; Weiler, T; Williamson, S; Wöhrmann, C; Wolf, R; Anagnostou, G; Daskalakis, G; Geralis, T; Giakoumopoulou, V A; Kyriakis, A; Loukas, D; Topsis-Giotis, I; Kesisoglou, S; Panagiotou, A; Saoulidou, N; Tziaferi, E; Kousouris, K; Evangelou, I; Flouris, G; Foudas, C; Kokkas, P; Loukas, N; Manthos, N; Papadopoulos, I; Paradas, E; Filipovic, N; Pasztor, G; Bencze, G; Hajdu, C; Horvath, D; Sikler, F; Veszpremi, V; Vesztergombi, G; Zsigmond, A J; Beni, N; Czellar, S; Karancsi, J; Makovec, A; Molnar, J; Szillasi, Z; Bartók, M; Raics, P; Trocsanyi, Z L; Ujvari, B; Komaragiri, J R; Bahinipati, S; Bhowmik, S; Choudhury, S; Mal, P; Mandal, K; Nayak, A; Sahoo, D K; Sahoo, N; Swain, S K; Bansal, S; Beri, S B; Bhatnagar, V; Chawla, R; Bhawandeep, U; Kalsi, A K; Kaur, A; Kaur, M; Kumar, R; Kumari, P; Mehta, A; Mittal, M; Singh, J B; Walia, G; Kumar, Ashok; Bhardwaj, A; Choudhary, B C; Garg, R B; Keshri, S; Kumar, A; Malhotra, S; Naimuddin, M; Ranjan, K; Sharma, R; Sharma, V; Bhattacharya, R; Bhattacharya, S; Chatterjee, K; Dey, S; Dutt, S; Dutta, S; Ghosh, S; Majumdar, N; Modak, A; Mondal, K; Mukhopadhyay, S; Nandan, S; Purohit, A; Roy, A; Roy, D; Roy Chowdhury, S; Sarkar, S; Sharan, M; Thakur, S; Behera, P K; Chudasama, R; Dutta, D; Jha, V; Kumar, V; Mohanty, A K; Netrakanti, P K; Pant, L M; Shukla, P; Topkar, A; Aziz, T; Dugad, S; Kole, G; Mahakud, B; Mitra, S; Mohanty, G B; Parida, B; Sur, N; Sutar, B; Banerjee, S; Dewanjee, R K; Ganguly, S; Guchait, M; Jain, Sa; Kumar, S; Maity, M; Majumder, G; Mazumdar, K; Sarkar, T; Wickramage, N; Chauhan, S; Dube, S; Hegde, V; Kapoor, A; Kothekar, K; Pandey, S; Rane, A; Sharma, S; Chenarani, S; Eskandari Tadavani, E; Etesami, S M; Khakzad, M; Mohammadi Najafabadi, M; Naseri, M; Paktinat Mehdiabadi, S; Rezaei Hosseinabadi, F; Safarzadeh, B; Zeinali, M; Felcini, M; Grunewald, M; Abbrescia, M; Calabria, C; Caputo, C; Colaleo, A; Creanza, D; Cristella, L; De Filippis, N; De Palma, M; Fiore, L; Iaselli, G; Maggi, G; Maggi, M; Miniello, G; My, S; Nuzzo, S; Pompili, A; Pugliese, G; Radogna, R; Ranieri, A; Selvaggi, G; Sharma, A; Silvestris, L; Venditti, R; Verwilligen, P; Abbiendi, G; Battilana, C; Bonacorsi, D; Braibant-Giacomelli, S; Brigliadori, L; Campanini, R; Capiluppi, P; Castro, A; Cavallo, F R; Chhibra, S S; Codispoti, G; Cuffiani, M; Dallavalle, G M; Fabbri, F; Fanfani, A; Fasanella, D; Giacomelli, P; Grandi, C; Guiducci, L; Marcellini, S; Masetti, G; Montanari, A; Navarria, F L; Perrotta, A; Rossi, A M; Rovelli, T; Siroli, G P; Tosi, N; Albergo, S; Costa, S; Di Mattia, A; Giordano, F; Potenza, R; Tricomi, A; Tuve, C; Barbagli, G; Ciulli, V; Civinini, C; D'Alessandro, R; Focardi, E; Lenzi, P; Meschini, M; Paoletti, S; Russo, L; Sguazzoni, G; Strom, D; Viliani, L; Benussi, L; Bianco, S; Fabbri, F; Piccolo, D; Primavera, F; Calvelli, V; Ferro, F; Monge, M R; Robutti, E; Tosi, S; Brianza, L; Brivio, F; Ciriolo, V; Dinardo, M E; Fiorendi, S; Gennai, S; Ghezzi, A; Govoni, P; Malberti, M; Malvezzi, S; Manzoni, R A; Menasce, D; Moroni, L; Paganoni, M; Pedrini, D; Pigazzini, S; Ragazzi, S; Tabarelli de Fatis, T; Buontempo, S; Cavallo, N; De Nardo, G; Di Guida, S; Esposito, M; Fabozzi, F; Fienga, F; Iorio, A O M; Lanza, G; Lista, L; Meola, S; Paolucci, P; Sciacca, C; Thyssen, F; Azzi, P; Bacchetta, N; Benato, L; Bisello, D; Boletti, A; Carlin, R; Antunes De Oliveira, A Carvalho; Checchia, P; Dall'Osso, M; De Castro Manzano, P; Dorigo, T; Dosselli, U; Gasparini, U; Gonella, F; Lacaprara, S; Margoni, M; Meneguzzo, A T; Pazzini, J; Pozzobon, N; Ronchese, P; Rossin, R; Simonetto, F; Torassa, E; Ventura, S; Zanetti, M; Zotto, P; Braghieri, A; Fallavollita, F; Magnani, A; Montagna, P; Ratti, S P; Re, V; Ressegotti, M; Riccardi, C; Salvini, P; Vai, I; Vitulo, P; Alunni Solestizi, L; Bilei, G M; Ciangottini, D; Fanò, L; Lariccia, P; Leonardi, R; Mantovani, G; Mariani, V; Menichelli, M; Saha, A; Santocchia, A; Androsov, K; Azzurri, P; Bagliesi, G; Bernardini, J; Boccali, T; Castaldi, R; Ciocci, M A; Dell'Orso, R; Fedi, G; Giassi, A; Grippo, M T; Ligabue, F; Lomtadze, T; Martini, L; Messineo, A; Palla, F; Rizzi, A; Savoy-Navarro, A; Spagnolo, P; Tenchini, R; Tonelli, G; Venturi, A; Verdini, P G; Barone, L; Cavallari, F; Cipriani, M; Del Re, D; Diemoz, M; Gelli, S; Longo, E; Margaroli, F; Marzocchi, B; Meridiani, P; Organtini, G; Paramatti, R; Preiato, F; Rahatlou, S; Rovelli, C; Santanastasio, F; Amapane, N; Arcidiacono, R; Argiro, S; Arneodo, M; Bartosik, N; Bellan, R; Biino, C; Cartiglia, N; Cenna, F; Costa, M; Covarelli, R; Degano, A; Demaria, N; Kiani, B; Mariotti, C; Maselli, S; Migliore, E; Monaco, V; Monteil, E; Monteno, M; Obertino, M M; Pacher, L; Pastrone, N; Pelliccioni, M; Pinna Angioni, G L; Ravera, F; Romero, A; Ruspa, M; Sacchi, R; Shchelina, K; Sola, V; Solano, A; Staiano, A; Traczyk, P; Belforte, S; Casarsa, M; Cossutti, F; Della Ricca, G; Zanetti, A; Kim, D H; Kim, G N; Kim, M S; Lee, J; Lee, S; Lee, S W; Oh, Y D; Sekmen, S; Son, D C; Yang, Y C; Lee, A; Kim, H; Brochero Cifuentes, J A; Kim, T J; Cho, S; Choi, S; Go, Y; Gyun, D; Ha, S; Hong, B; Jo, Y; Kim, Y; Lee, K; Lee, K S; Lee, S; Lim, J; Park, S K; Roh, Y; Almond, J; Kim, J; Lee, H; Oh, S B; Radburn-Smith, B C; Seo, S H; Yang, U K; Yoo, H D; Yu, G B; Choi, M; Kim, H; Kim, J H; Lee, J S H; Park, I C; Ryu, G; Ryu, M S; Choi, Y; Goh, J; Hwang, C; Lee, J; Yu, I; Dudenas, V; Juodagalvis, A; Vaitkus, J; Ahmed, I; Ibrahim, Z A; Md Ali, M A B; Mohamad Idris, F; Wan Abdullah, W A T; Yusli, M N; Zolkapli, Z; Castilla-Valdez, H; De La Cruz-Burelo, E; Heredia-De La Cruz, I; Lopez-Fernandez, R; Magaña Villalba, R; Mejia Guisao, J; Sanchez-Hernandez, A; Carrillo Moreno, S; Oropeza Barrera, C; Vazquez Valencia, F; Carpinteyro, S; Pedraza, I; Salazar Ibarguen, H A; Uribe Estrada, C; Morelos Pineda, A; Krofcheck, D; Butler, P H; Ahmad, A; Ahmad, M; Hassan, Q; Hoorani, H R; Khan, W A; Saddique, A; Shah, M A; Shoaib, M; Waqas, M; Bialkowska, H; Bluj, M; Boimska, B; Frueboes, T; Górski, M; Kazana, M; Nawrocki, K; Romanowska-Rybinska, K; Szleper, M; Zalewski, P; Bunkowski, K; Byszuk, A; Doroba, K; Kalinowski, A; Konecki, M; Krolikowski, J; Misiura, M; Olszewski, M; Pyskir, A; Walczak, M; Bargassa, P; Beirão Da Cruz E Silva, C; Calpas, B; Di Francesco, A; Faccioli, P; Gallinaro, M; Hollar, J; Leonardo, N; Lloret Iglesias, L; Nemallapudi, M V; Seixas, J; Toldaiev, O; Vadruccio, D; Varela, J; Afanasiev, S; Bunin, P; Gavrilenko, M; Golutvin, I; Gorbunov, I; Kamenev, A; Karjavin, V; Lanev, A; Malakhov, A; Matveev, V; Palichik, V; Perelygin, V; Shmatov, S; Shulha, S; Skatchkov, N; Smirnov, V; Voytishin, N; Zarubin, A; Chtchipounov, L; Golovtsov, V; Ivanov, Y; Kim, V; Kuznetsova, E; Murzin, V; Oreshkin, V; Sulimov, V; Vorobyev, A; Andreev, Yu; Dermenev, A; Gninenko, S; Golubev, N; Karneyeu, A; Kirsanov, M; Krasnikov, N; Pashenkov, A; Tlisov, D; Toropin, A; Epshteyn, V; Gavrilov, V; Lychkovskaya, N; Popov, V; Pozdnyakov, I; Safronov, G; Spiridonov, A; Toms, M; Vlasov, E; Zhokin, A; Aushev, T; Bylinkin, A; Danilov, M; Popova, E; Rusinov, V; Andreev, V; Azarkin, M; Dremin, I; Kirakosyan, M; Leonidov, A; Terkulov, A; Baskakov, A; Belyaev, A; Boos, E; Bunichev, V; Dubinin, M; Dudko, L; Ershov, A; Klyukhin, V; Korneeva, N; Lokhtin, I; Miagkov, I; Obraztsov, S; Perfilov, M; Savrin, V; Volkov, P; Blinov, V; Skovpen, Y; Shtol, D; Azhgirey, I; Bayshev, I; Bitioukov, S; Elumakhov, D; Kachanov, V; Kalinin, A; Konstantinov, D; Krychkine, V; Petrov, V; Ryutin, R; Sobol, A; Troshin, S; Tyurin, N; Uzunian, A; Volkov, A; Adzic, P; Cirkovic, P; Devetak, D; Dordevic, M; Milosevic, J; Rekovic, V; Alcaraz Maestre, J; Barrio Luna, M; Calvo, E; Cerrada, M; Chamizo Llatas, M; Colino, N; De La Cruz, B; Delgado Peris, A; Escalante Del Valle, A; Fernandez Bedoya, C; Fernández Ramos, J P; Flix, J; Fouz, M C; Garcia-Abia, P; Gonzalez Lopez, O; Goy Lopez, S; Hernandez, J M; Josa, M I; Navarro De Martino, E; Pérez-Calero Yzquierdo, A; Puerta Pelayo, J; Quintario Olmeda, A; Redondo, I; Romero, L; Soares, M S; de Trocóniz, J F; Missiroli, M; Moran, D; Cuevas, J; Erice, C; Fernandez Menendez, J; Gonzalez Caballero, I; González Fernández, J R; Palencia Cortezon, E; Sanchez Cruz, S; Suárez Andrés, I; Vischia, P; Vizan Garcia, J M; Cabrillo, I J; Calderon, A; Curras, E; Fernandez, M; Garcia-Ferrero, J; Gomez, G; Lopez Virto, A; Marco, J; Martinez Rivero, C; Matorras, F; Piedra Gomez, J; Rodrigo, T; Ruiz-Jimeno, A; Scodellaro, L; Trevisani, N; Vila, I; Vilar Cortabitarte, R; Abbaneo, D; Auffray, E; Auzinger, G; Baillon, P; Ball, A H; Barney, D; Bloch, P; Bocci, A; Botta, C; Camporesi, T; Castello, R; Cepeda, M; Cerminara, G; Chen, Y; Cimmino, A; d'Enterria, D; Dabrowski, A; Daponte, V; David, A; De Gruttola, M; De Roeck, A; Di Marco, E; Dobson, M; Dorney, B; du Pree, T; Duggan, D; Dünser, M; Dupont, N; Elliott-Peisert, A; Everaerts, P; Fartoukh, S; Franzoni, G; Fulcher, J; Funk, W; Gigi, D; Gill, K; Girone, M; Glege, F; Gulhan, D; Gundacker, S; Guthoff, M; Harris, P; Hegeman, J; Innocente, V; Janot, P; Kieseler, J; Kirschenmann, H; Knünz, V; Kornmayer, A; Kortelainen, M J; Krammer, M; Lange, C; Lecoq, P; Lourenço, C; Lucchini, M T; Malgeri, L; Mannelli, M; Martelli, A; Meijers, F; Merlin, J A; Mersi, S; Meschi, E; Milenovic, P; Moortgat, F; Morovic, S; Mulders, M; Neugebauer, H; Orfanelli, S; Orsini, L; Pape, L; Perez, E; Peruzzi, M; Petrilli, A; Petrucciani, G; Pfeiffer, A; Pierini, M; Racz, A; Reis, T; Rolandi, G; Rovere, M; Sakulin, H; Sauvan, J B; Schäfer, C; Schwick, C; Seidel, M; Sharma, A; Silva, P; Sphicas, P; Steggemann, J; Stoye, M; Takahashi, Y; Tosi, M; Treille, D; Triossi, A; Tsirou, A; Veckalns, V; Veres, G I; Verweij, M; Wardle, N; Wöhri, H K; Zagozdzinska, A; Zeuner, W D; Bertl, W; Deiters, K; Erdmann, W; Horisberger, R; Ingram, Q; Kaestli, H C; Kotlinski, D; Langenegger, U; Rohe, T; Wiederkehr, S A; Bachmair, F; Bäni, L; Bianchini, L; Casal, B; Dissertori, G; Dittmar, M; Donegà, M; Grab, C; Heidegger, C; Hits, D; Hoss, J; Kasieczka, G; Lustermann, W; Mangano, B; Marionneau, M; Martinez Ruiz Del Arbol, P; Masciovecchio, M; Meinhard, M T; Meister, D; Micheli, F; Musella, P; Nessi-Tedaldi, F; Pandolfi, F; Pata, J; Pauss, F; Perrin, G; Perrozzi, L; Quittnat, M; Rossini, M; Schönenberger, M; Starodumov, A; Tavolaro, V R; Theofilatos, K; Wallny, R; Aarrestad, T K; Amsler, C; Caminada, L; Canelli, M F; De Cosa, A; Donato, S; Galloni, C; Hinzmann, A; Hreus, T; Kilminster, B; Ngadiuba, J; Pinna, D; Rauco, G; Robmann, P; Salerno, D; Seitz, C; Yang, Y; Zucchetta, A; Candelise, V; Doan, T H; Jain, Sh; Khurana, R; Konyushikhin, M; Kuo, C M; Lin, W; Pozdnyakov, A; Yu, S S; Kumar, Arun; Chang, P; Chang, Y H; Chao, Y; Chen, K F; Chen, P H; Fiori, F; Hou, W-S; Hsiung, Y; Liu, Y F; Lu, R-S; Miñano Moya, M; Paganis, E; Psallidas, A; Tsai, J F; Asavapibhop, B; Singh, G; Srimanobhas, N; Suwonjandee, N; Adiguzel, A; Boran, F; Cerci, S; Damarseckin, S; Demiroglu, Z S; Dozen, C; Dumanoglu, I; Girgis, S; Gokbulut, G; Guler, Y; Hos, I; Kangal, E E; Kara, O; Kiminsu, U; Oglakci, M; Onengut, G; Ozdemir, K; Sunar Cerci, D; Tali, B; Topakli, H; Turkcapar, S; Zorbakir, I S; Zorbilmez, C; Bilin, B; Bilmis, S; Isildak, B; Karapinar, G; Yalvac, M; Zeyrek, M; Gülmez, E; Kaya, M; Kaya, O; Yetkin, E A; Yetkin, T; Cakir, A; Cankocak, K; Sen, S; Grynyov, B; Levchuk, L; Sorokin, P; Aggleton, R; Ball, F; Beck, L; Brooke, J J; Burns, D; Clement, E; Cussans, D; Flacher, H; Goldstein, J; Grimes, M; Heath, G P; Heath, H F; Jacob, J; Kreczko, L; Lucas, C; Newbold, D M; Paramesvaran, S; Poll, A; Sakuma, T; Seif El Nasr-Storey, S; Smith, D; Smith, V J; Bell, K W; Belyaev, A; Brew, C; Brown, R M; Calligaris, L; Cieri, D; Cockerill, D J A; Coughlan, J A; Harder, K; Harper, S; Olaiya, E; Petyt, D; Shepherd-Themistocleous, C H; Thea, A; Tomalin, I R; Williams, T; Baber, M; Bainbridge, R; Buchmuller, O; Bundock, A; Casasso, S; Citron, M; Colling, D; Corpe, L; Dauncey, P; Davies, G; De Wit, A; Della Negra, M; Di Maria, R; Dunne, P; Elwood, A; Futyan, D; Haddad, Y; Hall, G; Iles, G; James, T; Lane, R; Laner, C; Lyons, L; Magnan, A-M; Malik, S; Mastrolorenzo, L; Nash, J; Nikitenko, A; Pela, J; Penning, B; Pesaresi, M; Raymond, D M; Richards, A; Rose, A; Scott, E; Seez, C; Summers, S; Tapper, A; Uchida, K; Vazquez Acosta, M; Virdee, T; Wright, J; Zenz, S C; Cole, J E; Hobson, P R; Khan, A; Kyberd, P; Reid, I D; Symonds, P; Teodorescu, L; Turner, M; Borzou, A; Call, K; Dittmann, J; Hatakeyama, K; Liu, H; Pastika, N; Bartek, R; Dominguez, A; Buccilli, A; Cooper, S I; Henderson, C; Rumerio, P; West, C; Arcaro, D; Avetisyan, A; Bose, T; Gastler, D; Rankin, D; Richardson, C; Rohlf, J; Sulak, L; Zou, D; Benelli, G; Cutts, D; Garabedian, A; Hakala, J; Heintz, U; Hogan, J M; Jesus, O; Kwok, K H M; Laird, E; Landsberg, G; Mao, Z; Narain, M; Piperov, S; Sagir, S; Spencer, E; Syarif, R; Breedon, R; Burns, D; Calderon De La Barca Sanchez, M; Chauhan, S; Chertok, M; Conway, J; Conway, R; Cox, P T; Erbacher, R; Flores, C; Funk, G; Gardner, M; Ko, W; Lander, R; Mclean, C; Mulhearn, M; Pellett, D; Pilot, J; Shalhout, S; Shi, M; Smith, J; Squires, M; Stolp, D; Tos, K; Tripathi, M; Bachtis, M; Bravo, C; Cousins, R; Dasgupta, A; Florent, A; Hauser, J; Ignatenko, M; Mccoll, N; Saltzberg, D; Schnaible, C; Valuev, V; Weber, M; Bouvier, E; Burt, K; Clare, R; Ellison, J; Gary, J W; Ghiasi Shirazi, S M A; Hanson, G; Heilman, J; Jandir, P; Kennedy, E; Lacroix, F; Long, O R; Olmedo Negrete, M; Paneva, M I; Shrinivas, A; Si, W; Wei, H; Wimpenny, S; Yates, B R; Branson, J G; Cerati, G B; Cittolin, S; Derdzinski, M; Gerosa, R; Holzner, A; Klein, D; Krutelyov, V; Letts, J; Macneill, I; Olivito, D; Padhi, S; Pieri, M; Sani, M; Sharma, V; Simon, S; Tadel, M; Vartak, A; Wasserbaech, S; Welke, C; Wood, J; Würthwein, F; Yagil, A; Zevi Della Porta, G; Amin, N; Bhandari, R; Bradmiller-Feld, J; Campagnari, C; Dishaw, A; Dutta, V; Franco Sevilla, M; George, C; Golf, F; Gouskos, L; Gran, J; Heller, R; Incandela, J; Mullin, S D; Ovcharova, A; Qu, H; Richman, J; Stuart, D; Suarez, I; Yoo, J; Anderson, D; Bendavid, J; Bornheim, A; Bunn, J; Duarte, J; Lawhorn, J M; Mott, A; Newman, H B; Pena, C; Spiropulu, M; Vlimant, J R; Xie, S; Zhu, R Y; Andrews, M B; Ferguson, T; Paulini, M; Russ, J; Sun, M; Vogel, H; Vorobiev, I; Weinberg, M; Cumalat, J P; Ford, W T; Jensen, F; Johnson, A; Krohn, M; Leontsinis, S; Mulholland, T; Stenson, K; Wagner, S R; Alexander, J; Chaves, J; Chu, J; Dittmer, S; Mcdermott, K; Mirman, N; Patterson, J R; Rinkevicius, A; Ryd, A; Skinnari, L; Soffi, L; Tan, S M; Tao, Z; Thom, J; Tucker, J; Wittich, P; Zientek, M; Winn, D; Abdullin, S; Albrow, M; Apollinari, G; Apresyan, A; Banerjee, S; Bauerdick, L A T; Beretvas, A; Berryhill, J; Bhat, P C; Bolla, G; Burkett, K; Butler, J N; Cheung, H W K; Chlebana, F; Cihangir, S; Cremonesi, M; Elvira, V D; Fisk, I; Freeman, J; Gottschalk, E; Gray, L; Green, D; Grünendahl, S; Gutsche, O; Hare, D; Harris, R M; Hasegawa, S; Hirschauer, J; Hu, Z; Jayatilaka, B; Jindariani, S; Johnson, M; Joshi, U; Klima, B; Kreis, B; Lammel, S; Linacre, J; Lincoln, D; Lipton, R; Liu, M; Liu, T; Lopes De Sá, R; Lykken, J; Maeshima, K; Magini, N; Marraffino, J M; Maruyama, S; Mason, D; McBride, P; Merkel, P; Mrenna, S; Nahn, S; O'Dell, V; Pedro, K; Prokofyev, O; Rakness, G; Ristori, L; Sexton-Kennedy, E; Soha, A; Spalding, W J; Spiegel, L; Stoynev, S; Strait, J; Strobbe, N; Taylor, L; Tkaczyk, S; Tran, N V; Uplegger, L; Vaandering, E W; Vernieri, C; Verzocchi, M; Vidal, R; Wang, M; Weber, H A; Whitbeck, A; Wu, Y; Acosta, D; Avery, P; Bortignon, P; Bourilkov, D; Brinkerhoff, A; Carnes, A; Carver, M; Curry, D; Das, S; Field, R D; Furic, I K; Konigsberg, J; Korytov, A; Low, J F; Ma, P; Matchev, K; Mei, H; Mitselmakher, G; Rank, D; Shchutska, L; Sperka, D; Thomas, L; Wang, J; Wang, S; Yelton, J; Linn, S; Markowitz, P; Martinez, G; Rodriguez, J L; Ackert, A; Adams, T; Askew, A; Bein, S; Hagopian, S; Hagopian, V; Johnson, K F; Kolberg, T; Perry, T; Prosper, H; Santra, A; Yohay, R; Baarmand, M M; Bhopatkar, V; Colafranceschi, S; Hohlmann, M; Noonan, D; Roy, T; Yumiceva, F; Adams, M R; Apanasevich, L; Berry, D; Betts, R R; Cavanaugh, R; Chen, X; Evdokimov, O; Gerber, C E; Hangal, D A; Hofman, D J; Jung, K; Kamin, J; Sandoval Gonzalez, I D; Trauger, H; Varelas, N; Wang, H; Wu, Z; Zhang, J; Bilki, B; Clarida, W; Dilsiz, K; Durgut, S; Gandrajula, R P; Haytmyradov, M; Khristenko, V; Merlo, J-P; Mermerkaya, H; Mestvirishvili, A; Moeller, A; Nachtman, J; Ogul, H; Onel, Y; Ozok, F; Penzo, A; Snyder, C; Tiras, E; Wetzel, J; Yi, K; Blumenfeld, B; Cocoros, A; Eminizer, N; Fehling, D; Feng, L; Gritsan, A V; Maksimovic, P; Roskes, J; Sarica, U; Swartz, M; Xiao, M; You, C; Al-Bataineh, A; Baringer, P; Bean, A; Boren, S; Bowen, J; Castle, J; Forthomme, L; Khalil, S; Kropivnitskaya, A; Majumder, D; Mcbrayer, W; Murray, M; Sanders, S; Stringer, R; Tapia Takaki, J D; Wang, Q; Ivanov, A; Kaadze, K; Maravin, Y; Mohammadi, A; Saini, L K; Skhirtladze, N; Toda, S; Rebassoo, F; Wright, D; Anelli, C; Baden, A; Baron, O; Belloni, A; Calvert, B; Eno, S C; Ferraioli, C; Gomez, J A; Hadley, N J; Jabeen, S; Jeng, G Y; Kellogg, R G; Kunkle, J; Mignerey, A C; Ricci-Tam, F; Shin, Y H; Skuja, A; Tonjes, M B; Tonwar, S C; Abercrombie, D; Allen, B; Apyan, A; Azzolini, V; Barbieri, R; Baty, A; Bi, R; Bierwagen, K; Brandt, S; Busza, W; Cali, I A; D'Alfonso, M; Demiragli, Z; Gomez Ceballos, G; Goncharov, M; Hsu, D; Iiyama, Y; Innocenti, G M; Klute, M; Kovalskyi, D; Krajczar, K; Lai, Y S; Lee, Y-J; Levin, A; Luckey, P D; Maier, B; Marini, A C; Mcginn, C; Mironov, C; Narayanan, S; Niu, X; Paus, C; Roland, C; Roland, G; Salfeld-Nebgen, J; Stephans, G S F; Tatar, K; Velicanu, D; Wang, J; Wang, T W; Wyslouch, B; Benvenuti, A C; Chatterjee, R M; Evans, A; Hansen, P; Kalafut, S; Kao, S C; Kubota, Y; Lesko, Z; Mans, J; Nourbakhsh, S; Ruckstuhl, N; Rusack, R; Tambe, N; Turkewitz, J; Acosta, J G; Oliveros, S; Avdeeva, E; Bloom, K; Claes, D R; Fangmeier, C; Gonzalez Suarez, R; Kamalieddin, R; Kravchenko, I; Malta Rodrigues, A; Monroy, J; Siado, J E; Snow, G R; Stieger, B; Alyari, M; Dolen, J; Godshalk, A; Harrington, C; Iashvili, I; Kaisen, J; Nguyen, D; Parker, A; Rappoccio, S; Roozbahani, B; Alverson, G; Barberis, E; Hortiangtham, A; Massironi, A; Morse, D M; Nash, D; Orimoto, T; Teixeira De Lima, R; Trocino, D; Wang, R-J; Wood, D; Bhattacharya, S; Charaf, O; Hahn, K A; Mucia, N; Odell, N; Pollack, B; Schmitt, M H; Sung, K; Trovato, M; Velasco, M; Dev, N; Hildreth, M; Hurtado Anampa, K; Jessop, C; Karmgard, D J; Kellams, N; Lannon, K; Marinelli, N; Meng, F; Mueller, C; Musienko, Y; Planer, M; Reinsvold, A; Ruchti, R; Rupprecht, N; Smith, G; Taroni, S; Wayne, M; Wolf, M; Woodard, A; Alimena, J; Antonelli, L; Bylsma, B; Durkin, L S; Flowers, S; Francis, B; Hart, A; Hill, C; Ji, W; Liu, B; Luo, W; Puigh, D; Winer, B L; Wulsin, H W; Cooperstein, S; Driga, O; Elmer, P; Hardenbrook, J; Hebda, P; Lange, D; Luo, J; Marlow, D; Medvedeva, T; Mei, K; Ojalvo, I; Olsen, J; Palmer, C; Piroué, P; Stickland, D; Svyatkovskiy, A; Tully, C; Malik, S; Barker, A; Barnes, V E; Folgueras, S; Gutay, L; Jha, M K; Jones, M; Jung, A W; Khatiwada, A; Miller, D H; Neumeister, N; Schulte, J F; Shi, X; Sun, J; Wang, F; Xie, W; Parashar, N; Stupak, J; Adair, A; Akgun, B; Chen, Z; Ecklund, K M; Geurts, F J M; Guilbaud, M; Li, W; Michlin, B; Northup, M; Padley, B P; Roberts, J; Rorie, J; Tu, Z; Zabel, J; Betchart, B; Bodek, A; de Barbaro, P; Demina, R; Duh, Y T; Ferbel, T; Galanti, M; Garcia-Bellido, A; Han, J; Hindrichs, O; Khukhunaishvili, A; Lo, K H; Tan, P; Verzetti, M; Agapitos, A; Chou, J P; Gershtein, Y; Gómez Espinosa, T A; Halkiadakis, E; Heindl, M; Hughes, E; Kaplan, S; Kunnawalkam Elayavalli, R; Kyriacou, S; Lath, A; Montalvo, R; Nash, K; Osherson, M; Saka, H; Salur, S; Schnetzer, S; Sheffield, D; Somalwar, S; Stone, R; Thomas, S; Thomassen, P; Walker, M; Delannoy, A G; Foerster, M; Heideman, J; Riley, G; Rose, K; Spanier, S; Thapa, K; Bouhali, O; Celik, A; Dalchenko, M; De Mattia, M; Delgado, A; Dildick, S; Eusebi, R; Gilmore, J; Huang, T; Juska, E; Kamon, T; Mueller, R; Pakhotin, Y; Patel, R; Perloff, A; Perniè, L; Rathjens, D; Safonov, A; Tatarinov, A; Ulmer, K A; Akchurin, N; Damgov, J; De Guio, F; Dragoiu, C; Dudero, P R; Faulkner, J; Gurpinar, E; Kunori, S; Lamichhane, K; Lee, S W; Libeiro, T; Peltola, T; Undleeb, S; Volobouev, I; Wang, Z; Greene, S; Gurrola, A; Janjam, R; Johns, W; Maguire, C; Melo, A; Ni, H; Sheldon, P; Tuo, S; Velkovska, J; Xu, Q; Arenton, M W; Barria, P; Cox, B; Hirosky, R; Ledovskoy, A; Li, H; Neu, C; Sinthuprasith, T; Sun, X; Wang, Y; Wolfe, E; Xia, F; Clarke, C; Harr, R; Karchin, P E; Sturdy, J; Zaleski, S; Belknap, D A; Buchanan, J; Caillol, C; Dasu, S; Dodd, L; Duric, S; Gomber, B; Grothe, M; Herndon, M; Hervé, A; Hussain, U; Klabbers, P; Lanaro, A; Levine, A; Long, K; Loveless, R; Pierro, G A; Polese, G; Ruggles, T; Savin, A; Smith, N; Smith, W H; Taylor, D; Woods, N

2017-01-01

Normalized double-differential cross sections for top quark pair ([Formula: see text]) production are measured in pp collisions at a centre-of-mass energy of 8[Formula: see text] with the CMS experiment at the LHC. The analyzed data correspond to an integrated luminosity of 19.7[Formula: see text]. The measurement is performed in the dilepton [Formula: see text] final state. The [Formula: see text] cross section is determined as a function of various pairs of observables characterizing the kinematics of the top quark and [Formula: see text] system. The data are compared to calculations using perturbative quantum chromodynamics at next-to-leading and approximate next-to-next-to-leading orders. They are also compared to predictions of Monte Carlo event generators that complement fixed-order computations with parton showers, hadronization, and multiple-parton interactions. Overall agreement is observed with the predictions, which is improved when the latest global sets of proton parton distribution functions are used. The inclusion of the measured [Formula: see text] cross sections in a fit of parametrized parton distribution functions is shown to have significant impact on the gluon distribution.

Scanning micro-Hall probe mapping of magnetic flux distributions and current densities in YBa2Cu3O7 thin films

NASA Technical Reports Server (NTRS)

Xing, W.; Heinrich, B.; Zhou, HU; Fife, A. A.; Cragg, A. R.; Grant, P. D.

1995-01-01

Mapping of the magnetic flux density B(sub z) (perpendicular to the film plane) for a YBa2Cu3O7 thin-film sample was carried out using a scanning micro-Hall probe. The sheet magnetization and sheet current densities were calculated from the B(sub z) distributions. From the known sheet magnetization, the tangential (B(sub x,y)) and normal components of the flux density B were calculated in the vicinity of the film. It was found that the sheet current density was mostly determined by 2B(sub x,y)/d, where d is the film thickness. The evolution of flux penetration as a function of applied field will be shown.

J/ψ production in polarized and unpolarized ep collision and Sivers and cos 2φ asymmetries

NASA Astrophysics Data System (ADS)

Mukherjee, Asmita; Rajesh, Sangem

2017-12-01

We calculate the Sivers and cos 2φ azimuthal asymmetries in J/ψ production in the polarized and unpolarized semi-inclusive ep collision, respectively, using the formalism based on the transverse momentum-dependent parton distributions (TMDs). The non-relativistic QCD-based color octet model is employed in calculating the J/ψ production rate. The Sivers asymmetry in this process directly probes the gluon Sivers function. The estimated Sivers asymmetry at z=1 is negative, which is in good agreement with the COMPASS data. The effect of TMD evolution on the Sivers asymmetry is also investigated. The cos 2φ asymmetry is sizable and probes the linearly polarized gluon distribution in an unpolarized proton.

The knockout reaction of {sup 15}C on a {sup 9}Be target at intermediate energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sadeghi, H., E-mail: H-Sadeghi@araku.ac.ir; Fereidonnejad, R.; Ghambari, M.

2016-05-15

In this work, neutron knockout reactions of {sup 15}C on a {sup 9}Be target at energy 103 and 250 MeV/nucleon are studied. Using the Eikonal approximation of the Glauber model, total neutron removal cross sections, the stripping and diffractive cross sections as well as {sup 14}C longitudinal momentum distributions are determined in both {sup 15}C ground state and exited states of the wave function. We compared the results of our calculations with the available experimental data obtained recently. The calculated cross sections of {sup 15}C and {sup 14}C reactions, as well as the momentum distribution are in relatively good agreementmore » with available data.« less

The correlated k-distribution technique as applied to the AVHRR channels

NASA Technical Reports Server (NTRS)

Kratz, David P.

1995-01-01

Correlated k-distributions have been created to account for the molecular absorption found in the spectral ranges of the five Advanced Very High Resolution Radiometer (AVHRR) satellite channels. The production of the k-distributions was based upon an exponential-sum fitting of transmissions (ESFT) technique which was applied to reference line-by-line absorptance calculations. To account for the overlap of spectral features from different molecular species, the present routines made use of the multiplication transmissivity property which allows for considerable flexibility, especially when altering relative mixing ratios of the various molecular species. To determine the accuracy of the correlated k-distribution technique as compared to the line-by-line procedure, atmospheric flux and heating rate calculations were run for a wide variety of atmospheric conditions. For the atmospheric conditions taken into consideration, the correlated k-distribution technique has yielded results within about 0.5% for both the cases where the satellite spectral response functions were applied and where they were not. The correlated k-distribution's principal advantages is that it can be incorporated directly into multiple scattering routines that consider scattering as well as absorption by clouds and aerosol particles.

[Raman, FTIR spectra and normal mode analysis of acetanilide].

PubMed

Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

2012-10-01

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.

An Urban Diffusion Simulation Model for Carbon Monoxide

ERIC Educational Resources Information Center

Johnson, W. B.; And Others

1973-01-01

A relatively simple Gaussian-type diffusion simulation model for calculating urban carbon (CO) concentrations as a function of local meteorology and the distribution of traffic is described. The model can be used in two ways: in the synoptic mode and in the climatological mode. (Author/BL)

Feasibility of Inspection of Fungicidal Finishes on Textiles by X-Ray, Infrared and Ultrasonic Methods

DTIC Science & Technology

1989-08-01

spectrum computed as a function of wavelength . 25 This particular sample is calculated at an anode voltage of 43 kv, wifci a beam take-off of 20...distribution between different types of specimens indicates that a partial treatment will be easily detected , as long as the distribution within a type...inspection requirements under reasonable assumptions. In a production system meant to detect and measure not only misfeasance, but clever and

Lossy radial diffusion of relativistic Jovian electrons. [calculation of synchrotron radiation and electron radiation for Jupiter

NASA Technical Reports Server (NTRS)

Barbosa, D. D.; Coroniti, F. V.

1976-01-01

The radial diffusion equation with synchrotron losses was solved by the Laplace transform method for near-equatorially mirroring relativistic electrons. The evolution of a power law distribution function was found and the characteristics of synchrotron burn-off are stated in terms of explicit parameters for an arbitrary diffusion coefficient. Emissivity from the radiation belts of Jupiter was studied. Asymptotic forms for the distribution in the strong synchrotron loss regime are provided.

The role of correlation and solvation in ion interactions with B-DNA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sushko, Maria L.; Thomas, Dennis G.; Pabit, Suzette

Ionic atmosphere around nucleic acids plays important roles in biological function. Large-scale explicit solvent simulations coupled to experimental assays such as anomalous small-angle X-ray scattering (ASAXS) can provide important insights into the structure and energetics of the ionic atmosphere but are time- and resource-intensive. In this paper, we demonstrate the use of classical density functional theory to model DNA-ion interactions and explore the balance between ion-DNA, ion-water, and ion-ion interactions. In particular, we compute the distribution of RbCl, SrCl2, and CoHexCl3 (cobalt hexammine chlo- ride) around a B-form DNA molecule. The accuracy of the DFT calculations was assessed by comparisonmore » between simulated and experimental ASAXS curves. As expected, these calculations revealed significant differences between the monovalent, divalent, and trivalent cations. About half of the DNA-bound Rb+ ions penetrate into the minor groove of the DNA and half adsorb on the DNA strands. The fraction of cations in the minor groove decreases for the larger Sr2+ ions and becomes zero for CoHex3+ ions, which all adsorb on the DNA strands. The distribution of CoHex3+ ions is mainly determined by Coulomb interactions, while ion-correlation forces play a central role in the monovalent Rb+ distribution and a combination of ion-correlation and hydration forces affect the Sr2+ distribution around DNA.« less

Improved locality of the phase-field lattice-Boltzmann model for immiscible fluids at high density ratios

NASA Astrophysics Data System (ADS)

Fakhari, Abbas; Mitchell, Travis; Leonardi, Christopher; Bolster, Diogo

2017-11-01

Based on phase-field theory, we introduce a robust lattice-Boltzmann equation for modeling immiscible multiphase flows at large density and viscosity contrasts. Our approach is built by modifying the method proposed by Zu and He [Phys. Rev. E 87, 043301 (2013), 10.1103/PhysRevE.87.043301] in such a way as to improve efficiency and numerical stability. In particular, we employ a different interface-tracking equation based on the so-called conservative phase-field model, a simplified equilibrium distribution that decouples pressure and velocity calculations, and a local scheme based on the hydrodynamic distribution functions for calculation of the stress tensor. In addition to two distribution functions for interface tracking and recovery of hydrodynamic properties, the only nonlocal variable in the proposed model is the phase field. Moreover, within our framework there is no need to use biased or mixed difference stencils for numerical stability and accuracy at high density ratios. This not only simplifies the implementation and efficiency of the model, but also leads to a model that is better suited to parallel implementation on distributed-memory machines. Several benchmark cases are considered to assess the efficacy of the proposed model, including the layered Poiseuille flow in a rectangular channel, Rayleigh-Taylor instability, and the rise of a Taylor bubble in a duct. The numerical results are in good agreement with available numerical and experimental data.

The Angular Three-Point Correlation Function in the Quasi-linear Regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Buchalter, Ari; Kamionkowski, Marc; Jaffe, Andrew H.

2000-02-10

We calculate the normalized angular three-point correlation function (3PCF), q, as well as the normalized angular skewness, s{sub 3}, assuming the small-angle approximation, for a biased mass distribution in flat and open cold dark matter (CDM) models with Gaussian initial conditions. The leading-order perturbative results incorporate the explicit dependence on the cosmological parameters, the shape of the CDM transfer function, the linear evolution of the power spectrum, the form of the assumed redshift distribution function, and linear and nonlinear biasing, which may be evolving. Results are presented for different redshift distributions, including that appropriate for the APM Galaxy Survey, asmore » well as for a survey with a mean redshift of z{approx_equal}1 (such as the VLA FIRST Survey). Qualitatively, many of the results found for s{sub 3} and q are similar to those obtained in a related treatment of the spatial skewness and 3PCF, such as a leading-order correction to the standard result for s{sub 3} in the case of nonlinear bias (as defined for unsmoothed density fields), and the sensitivity of the configuration dependence of q to both cosmological and biasing models. We show that since angular correlation functions (CFs) are sensitive to clustering over a range of redshifts, the various evolutionary dependences included in our predictions imply that measurements of q in a deep survey might better discriminate between models with different histories, such as evolving versus nonevolving bias, that can have similar spatial CFs at low redshift. Our calculations employ a derived equation, valid for open, closed, and flat models, to obtain the angular bispectrum from the spatial bispectrum in the small-angle approximation. (c) (c) 2000. The American Astronomical Society.« less

Density functional theory and molecular dynamics study of the uranyl ion (UO₂)²⁺.

PubMed

Rodríguez-Jeangros, Nicolás; Seminario, Jorge M

2014-03-01

The detection of uranium is very important, especially in water and, more importantly, in the form of uranyl ion (UO₂)²⁺, which is one of its most abundant moieties. Here, we report analyses and simulations of uranyl in water using ab initio modified force fields for water with improved parameters and charges of uranyl. We use a TIP4P model, which allows us to obtain accurate water properties such as the boiling point and the second and third shells of water molecules in the radial distribution function thanks to a fictitious charge that corrects the 3-point models by reproducing the exact dipole moment of the water molecule. We also introduced non-bonded interaction parameters for the water-uranyl intermolecular force field. Special care was taken in testing the effect of a range of uranyl charges on the structure of uranyl-water complexes. Atomic charges of the solvated ion in water were obtained using density functional theory (DFT) calculations taking into account the presence of nitrate ions in the solution, forming a neutral ensemble. DFT-based force fields were calculated in such a way that water properties, such as the boiling point or the pair distribution function stand. Finally, molecular dynamics simulations of a water box containing uranyl cations and nitrate anions are performed at room temperature. The three peaks in the oxygen-oxygen radial distribution function for water were found to be kept in the presence of uranyl thanks to the improvement of interaction parameters and charges. Also, we found three shells of water molecules surrounding the uranyl ion instead of two as was previously thought.

Photoelectric dust levitation around airless bodies revised using realistic photoelectron velocity distributions

NASA Astrophysics Data System (ADS)

Senshu, H.; Kimura, H.; Yamamoto, T.; Wada, K.; Kobayashi, M.; Namiki, N.; Matsui, T.

2015-10-01

The velocity distribution function of photoelectrons from a surface exposed to solar UV radiation is fundamental to the electrostatic status of the surface. There is one and only one laboratory measurement of photoelectron emission from astronomically relevant material, but the energy distribution function was measured only in the emission angle from the normal to the surface of 0 to about π / 4. Therefore, the measured distribution is not directly usable to estimate the vertical structure of a photoelectric sheath above the surface. In this study, we develop a new analytical method to calculate an angle-resolved velocity distribution function of photoelectrons from the laboratory measurement data. We find that the photoelectric current and yield for lunar surface fines measured in a laboratory have been underestimated by a factor of two. We apply our new energy distribution function of photoelectrons to model the formation of photoelectric sheath above the surface of asteroid 433 Eros. Our model shows that a 0.1 μm-radius dust grain can librate above the surface of asteroid 433 Eros regardless of its launching velocity. In addition, a 0.5 μm grain can hover over the surface if the grain was launched at a velocity slower than 0.4 m/s, which is a more stringent condition for levitation than previous studies. However, a lack of high-energy data on the photoelectron energy distribution above 6 eV prevents us from firmly placing a constraint on the levitation condition.

NEWTPOIS- NEWTON POISSON DISTRIBUTION PROGRAM

NASA Technical Reports Server (NTRS)

Bowerman, P. N.

1994-01-01

The cumulative poisson distribution program, NEWTPOIS, is one of two programs which make calculations involving cumulative poisson distributions. Both programs, NEWTPOIS (NPO-17715) and CUMPOIS (NPO-17714), can be used independently of one another. NEWTPOIS determines percentiles for gamma distributions with integer shape parameters and calculates percentiles for chi-square distributions with even degrees of freedom. It can be used by statisticians and others concerned with probabilities of independent events occurring over specific units of time, area, or volume. NEWTPOIS determines the Poisson parameter (lambda), that is; the mean (or expected) number of events occurring in a given unit of time, area, or space. Given that the user already knows the cumulative probability for a specific number of occurrences (n) it is usually a simple matter of substitution into the Poisson distribution summation to arrive at lambda. However, direct calculation of the Poisson parameter becomes difficult for small positive values of n and unmanageable for large values. NEWTPOIS uses Newton's iteration method to extract lambda from the initial value condition of the Poisson distribution where n=0, taking successive estimations until some user specified error term (epsilon) is reached. The NEWTPOIS program is written in C. It was developed on an IBM AT with a numeric co-processor using Microsoft C 5.0. Because the source code is written using standard C structures and functions, it should compile correctly on most C compilers. The program format is interactive, accepting epsilon, n, and the cumulative probability of the occurrence of n as inputs. It has been implemented under DOS 3.2 and has a memory requirement of 30K. NEWTPOIS was developed in 1988.

Transverse momentum dependent fragmenting jet functions with applications to quarkonium production

DOE PAGES

Bain, Reggie; Makris, Yiannis; Mehen, Thomas

2016-11-23

We introduce the transverse momentum dependent fragmenting jet function (TMDFJF), which appears in factorization theorems for cross sections for jets with an identified hadron. These are functions of z, the hadron’s longitudinal momentum fraction, and transverse momentum, p ⊥, relative to the jet axis. In the framework of Soft-Collinear Effective Theory (SCET) we derive the TMDFJF from both a factorized SCET cross section and the TMD fragmentation function defined in the literature. The TMDFJFs are factorized into distinct collinear and soft-collinear modes by matching onto SCET +. As TMD calculations contain rapidity divergences, both the renormalization group (RG) and rapiditymore » renormalization group (RRG) must be used to provide resummed calculations with next-to-leading-logarithm prime (NLL’) accuracy. We apply our formalism to the production of J/ψ within jets initiated by gluons. In this case the TMDFJF can be calculated in terms of NRQCD (Non-relativistic quantum chromodynamics) fragmentation functions. We find that when the J/ψ carries a significant fraction of the jet energy, the p T and z distributions differ for different NRQCD production mechanisms. Another observable with discriminating power is the average angle that the J/ψ makes with the jet axis.« less

Filling the gap in functional trait databases: use of ecological hypotheses to replace missing data.

PubMed

Taugourdeau, Simon; Villerd, Jean; Plantureux, Sylvain; Huguenin-Elie, Olivier; Amiaud, Bernard

2014-04-01

Functional trait databases are powerful tools in ecology, though most of them contain large amounts of missing values. The goal of this study was to test the effect of imputation methods on the evaluation of trait values at species level and on the subsequent calculation of functional diversity indices at community level using functional trait databases. Two simple imputation methods (average and median), two methods based on ecological hypotheses, and one multiple imputation method were tested using a large plant trait database, together with the influence of the percentage of missing data and differences between functional traits. At community level, the complete-case approach and three functional diversity indices calculated from grassland plant communities were included. At the species level, one of the methods based on ecological hypothesis was for all traits more accurate than imputation with average or median values, but the multiple imputation method was superior for most of the traits. The method based on functional proximity between species was the best method for traits with an unbalanced distribution, while the method based on the existence of relationships between traits was the best for traits with a balanced distribution. The ranking of the grassland communities for their functional diversity indices was not robust with the complete-case approach, even for low percentages of missing data. With the imputation methods based on ecological hypotheses, functional diversity indices could be computed with a maximum of 30% of missing data, without affecting the ranking between grassland communities. The multiple imputation method performed well, but not better than single imputation based on ecological hypothesis and adapted to the distribution of the trait values for the functional identity and range of the communities. Ecological studies using functional trait databases have to deal with missing data using imputation methods corresponding to their specific needs and making the most out of the information available in the databases. Within this framework, this study indicates the possibilities and limits of single imputation methods based on ecological hypothesis and concludes that they could be useful when studying the ranking of communities for their functional diversity indices.

Filling the gap in functional trait databases: use of ecological hypotheses to replace missing data

PubMed Central

Taugourdeau, Simon; Villerd, Jean; Plantureux, Sylvain; Huguenin-Elie, Olivier; Amiaud, Bernard

2014-01-01

Functional trait databases are powerful tools in ecology, though most of them contain large amounts of missing values. The goal of this study was to test the effect of imputation methods on the evaluation of trait values at species level and on the subsequent calculation of functional diversity indices at community level using functional trait databases. Two simple imputation methods (average and median), two methods based on ecological hypotheses, and one multiple imputation method were tested using a large plant trait database, together with the influence of the percentage of missing data and differences between functional traits. At community level, the complete-case approach and three functional diversity indices calculated from grassland plant communities were included. At the species level, one of the methods based on ecological hypothesis was for all traits more accurate than imputation with average or median values, but the multiple imputation method was superior for most of the traits. The method based on functional proximity between species was the best method for traits with an unbalanced distribution, while the method based on the existence of relationships between traits was the best for traits with a balanced distribution. The ranking of the grassland communities for their functional diversity indices was not robust with the complete-case approach, even for low percentages of missing data. With the imputation methods based on ecological hypotheses, functional diversity indices could be computed with a maximum of 30% of missing data, without affecting the ranking between grassland communities. The multiple imputation method performed well, but not better than single imputation based on ecological hypothesis and adapted to the distribution of the trait values for the functional identity and range of the communities. Ecological studies using functional trait databases have to deal with missing data using imputation methods corresponding to their specific needs and making the most out of the information available in the databases. Within this framework, this study indicates the possibilities and limits of single imputation methods based on ecological hypothesis and concludes that they could be useful when studying the ranking of communities for their functional diversity indices. PMID:24772273

Analysis of Photothermal Characterization of Layered Materials: Design of Optimal Experiments

NASA Technical Reports Server (NTRS)

Cole, Kevin D.

2003-01-01

In this paper numerical calculations are presented for the steady-periodic temperature in layered materials and functionally-graded materials to simulate photothermal methods for the measurement of thermal properties. No laboratory experiments were performed. The temperature is found from a new Green s function formulation which is particularly well-suited to machine calculation. The simulation method is verified by comparison with literature data for a layered material. The method is applied to a class of two-component functionally-graded materials and results for temperature and sensitivity coefficients are presented. An optimality criterion, based on the sensitivity coefficients, is used for choosing what experimental conditions will be needed for photothermal measurements to determine the spatial distribution of thermal properties. This method for optimal experiment design is completely general and may be applied to any photothermal technique and to any functionally-graded material.

Relationship between the spectral line based weighted-sum-of-gray-gases model and the full spectrum k-distribution model

NASA Astrophysics Data System (ADS)

Chu, Huaqiang; Liu, Fengshan; Consalvi, Jean-Louis

2014-08-01

The relationship between the spectral line based weighted-sum-of-gray-gases (SLW) model and the full-spectrum k-distribution (FSK) model in isothermal and homogeneous media is investigated in this paper. The SLW transfer equation can be derived from the FSK transfer equation expressed in the k-distribution function without approximation. It confirms that the SLW model is equivalent to the FSK model in the k-distribution function form. The numerical implementation of the SLW relies on a somewhat arbitrary discretization of the absorption cross section whereas the FSK model finds the spectrally integrated intensity by integration over the smoothly varying cumulative-k distribution function using a Gaussian quadrature scheme. The latter is therefore in general more efficient as a fewer number of gray gases is required to achieve a prescribed accuracy. Sample numerical calculations were conducted to demonstrate the different efficiency of these two methods. The FSK model is found more accurate than the SLW model in radiation transfer in H2O; however, the SLW model is more accurate in media containing CO2 as the only radiating gas due to its explicit treatment of ‘clear gas.’

Statistics of the relative velocity of particles in turbulent flows: Monodisperse particles.

PubMed

Bhatnagar, Akshay; Gustavsson, K; Mitra, Dhrubaditya

2018-02-01

We use direct numerical simulations to calculate the joint probability density function of the relative distance R and relative radial velocity component V_{R} for a pair of heavy inertial particles suspended in homogeneous and isotropic turbulent flows. At small scales the distribution is scale invariant, with a scaling exponent that is related to the particle-particle correlation dimension in phase space, D_{2}. It was argued [K. Gustavsson and B. Mehlig, Phys. Rev. E 84, 045304 (2011)PLEEE81539-375510.1103/PhysRevE.84.045304; J. Turbul. 15, 34 (2014)1468-524810.1080/14685248.2013.875188] that the scale invariant part of the distribution has two asymptotic regimes: (1) |V_{R}|≪R, where the distribution depends solely on R, and (2) |V_{R}|≫R, where the distribution is a function of |V_{R}| alone. The probability distributions in these two regimes are matched along a straight line: |V_{R}|=z^{*}R. Our simulations confirm that this is indeed correct. We further obtain D_{2} and z^{*} as a function of the Stokes number, St. The former depends nonmonotonically on St with a minimum at about St≈0.7 and the latter has only a weak dependence on St.

Statistics of the relative velocity of particles in turbulent flows: Monodisperse particles

NASA Astrophysics Data System (ADS)

Bhatnagar, Akshay; Gustavsson, K.; Mitra, Dhrubaditya

2018-02-01

We use direct numerical simulations to calculate the joint probability density function of the relative distance R and relative radial velocity component VR for a pair of heavy inertial particles suspended in homogeneous and isotropic turbulent flows. At small scales the distribution is scale invariant, with a scaling exponent that is related to the particle-particle correlation dimension in phase space, D2. It was argued [K. Gustavsson and B. Mehlig, Phys. Rev. E 84, 045304 (2011), 10.1103/PhysRevE.84.045304; J. Turbul. 15, 34 (2014), 10.1080/14685248.2013.875188] that the scale invariant part of the distribution has two asymptotic regimes: (1) | VR|≪R , where the distribution depends solely on R , and (2) | VR|≫R , where the distribution is a function of | VR| alone. The probability distributions in these two regimes are matched along a straight line: | VR|= z*R . Our simulations confirm that this is indeed correct. We further obtain D2 and z* as a function of the Stokes number, St. The former depends nonmonotonically on St with a minimum at about St≈0.7 and the latter has only a weak dependence on St.

Impact of stratospheric aircraft on calculations of nitric acid trihydrate cloud surface area densities using NMC temperatures and 2D model constituent distributions

NASA Technical Reports Server (NTRS)

Considine, David B.; Douglass, Anne R.

1994-01-01

A parameterization of NAT (nitric acid trihydrate) clouds is developed for use in 2D models of the stratosphere. The parameterization uses model distributions of HNO3 and H2O to determine critical temperatures for NAT formation as a function of latitude and pressure. National Meteorological Center temperature fields are then used to determine monthly temperature frequency distributions, also as a function of latitude and pressure. The fractions of these distributions which fall below the critical temperatures for NAT formation are then used to determine the NAT cloud surface area density for each location in the model grid. By specifying heterogeneous reaction rates as functions of the surface area density, it is then possible to assess the effects of the NAT clouds on model constituent distributions. We also consider the increase in the NAT cloud formation in the presence of a fleet of stratospheric aircraft. The stratospheric aircraft NO(x) and H2O perturbations result in increased HNO3 as well as H2O. This increases the probability of NAT formation substantially, especially if it is assumed that the aircraft perturbations are confined to a corridor region.

Measurement of exclusive π(0) electroproduction structure functions and their relationship to transverse generalized parton distributions.

PubMed

Bedlinskiy, I; Kubarovsky, V; Niccolai, S; Stoler, P; Adhikari, K P; Aghasyan, M; Amaryan, M J; Anghinolfi, M; Avakian, H; Baghdasaryan, H; Ball, J; Baltzell, N A; Battaglieri, M; Bennett, R P; Biselli, A S; Bookwalter, C; Boiarinov, S; Briscoe, W J; Brooks, W K; Burkert, V D; Carman, D S; Celentano, A; Chandavar, S; Charles, G; Contalbrigo, M; Crede, V; D'Angelo, A; Daniel, A; Dashyan, N; De Vita, R; De Sanctis, E; Deur, A; Djalali, C; Doughty, D; Dupre, R; Egiyan, H; El Alaoui, A; El Fassi, L; Elouadrhiri, L; Eugenio, P; Fedotov, G; Fegan, S; Fleming, J A; Forest, T A; Fradi, A; Garçon, M; Gevorgyan, N; Giovanetti, K L; Girod, F X; Gohn, W; Gothe, R W; Graham, L; Griffioen, K A; Guegan, B; Guidal, M; Guo, L; Hafidi, K; Hakobyan, H; Hanretty, C; Heddle, D; Hicks, K; Holtrop, M; Ilieva, Y; Ireland, D G; Ishkhanov, B S; Isupov, E L; Jo, H S; Joo, K; Keller, D; Khandaker, M; Khetarpal, P; Kim, A; Kim, W; Klein, F J; Koirala, S; Kubarovsky, A; Kuhn, S E; Kuleshov, S V; Kvaltine, N D; Livingston, K; Lu, H Y; MacGregor, I J D; Mao, Y; Markov, N; Martinez, D; Mayer, M; McKinnon, B; Meyer, C A; Mineeva, T; Mirazita, M; Mokeev, V; Moutarde, H; Munevar, E; Munoz Camacho, C; Nadel-Turonski, P; Niculescu, G; Niculescu, I; Osipenko, M; Ostrovidov, A I; Pappalardo, L L; Paremuzyan, R; Park, K; Park, S; Pasyuk, E; Anefalos Pereira, S; Phelps, E; Pisano, S; Pogorelko, O; Pozdniakov, S; Price, J W; Procureur, S; Prok, Y; Protopopescu, D; Puckett, A J R; Raue, B A; Ricco, G; Rimal, D; Ripani, M; Rosner, G; Rossi, P; Sabatié, F; Saini, M S; Salgado, C; Saylor, N; Schott, D; Schumacher, R A; Seder, E; Seraydaryan, H; Sharabian, Y G; Smith, G D; Sober, D I; Sokhan, D; Stepanyan, S S; Stepanyan, S; Strauch, S; Taiuti, M; Tang, W; Taylor, C E; Tian, Ye; Tkachenko, S; Ungaro, M; Vineyard, M F; Vlassov, A; Voskanyan, H; Voutier, E; Walford, N K; Watts, D P; Weinstein, L B; Weygand, D P; Wood, M H; Zachariou, N; Zhang, J; Zhao, Z W; Zonta, I

2012-09-14

Exclusive π(0) electroproduction at a beam energy of 5.75 GeV has been measured with the Jefferson Lab CLAS spectrometer. Differential cross sections were measured at more than 1800 kinematic values in Q(2), x(B), t, and ϕ(π), in the Q(2) range from 1.0 to 4.6  GeV(2), -t up to 2  GeV(2), and x(B) from 0.1 to 0.58. Structure functions σ(T)+ϵσ(L), σ(TT), and σ(LT) were extracted as functions of t for each of 17 combinations of Q(2) and x(B). The data were compared directly with two handbag-based calculations including both longitudinal and transversity generalized parton distributions (GPDs). Inclusion of only longitudinal GPDs very strongly underestimates σ(T)+ϵσ(L) and fails to account for σ(TT) and σ(LT), while inclusion of transversity GPDs brings the calculations into substantially better agreement with the data. There is very strong sensitivity to the relative contributions of nucleon helicity-flip and helicity nonflip processes. The results confirm that exclusive π(0) electroproduction offers direct experimental access to the transversity GPDs.

Measurement of Exclusive π0 Electroproduction Structure Functions and their Relationship to Transverse Generalized Parton Distributions

NASA Astrophysics Data System (ADS)

Bedlinskiy, I.; Kubarovsky, V.; Niccolai, S.; Stoler, P.; Adhikari, K. P.; Aghasyan, M.; Amaryan, M. J.; Anghinolfi, M.; Avakian, H.; Baghdasaryan, H.; Ball, J.; Baltzell, N. A.; Battaglieri, M.; Bennett, R. P.; Biselli, A. S.; Bookwalter, C.; Boiarinov, S.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fleming, J. A.; Forest, T. A.; Fradi, A.; Garçon, M.; Gevorgyan, N.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Gothe, R. W.; Graham, L.; Griffioen, K. A.; Guegan, B.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Heddle, D.; Hicks, K.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, F. J.; Koirala, S.; Kubarovsky, A.; Kuhn, S. E.; Kuleshov, S. V.; Kvaltine, N. D.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Mao, Y.; Markov, N.; Martinez, D.; Mayer, M.; McKinnon, B.; Meyer, C. A.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moutarde, H.; Munevar, E.; Munoz Camacho, C.; Nadel-Turonski, P.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L. L.; Paremuzyan, R.; Park, K.; Park, S.; Pasyuk, E.; Anefalos Pereira, S.; Phelps, E.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Puckett, A. J. R.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Saylor, N.; Schott, D.; Schumacher, R. A.; Seder, E.; Seraydaryan, H.; Sharabian, Y. G.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tian, Ye; Tkachenko, S.; Ungaro, M.; Vineyard, M. F.; Vlassov, A.; Voskanyan, H.; Voutier, E.; Walford, N. K.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zachariou, N.; Zhang, J.; Zhao, Z. W.; Zonta, I.

2012-09-01

Exclusive π0 electroproduction at a beam energy of 5.75 GeV has been measured with the Jefferson Lab CLAS spectrometer. Differential cross sections were measured at more than 1800 kinematic values in Q2, xB, t, and ϕπ, in the Q2 range from 1.0 to 4.6GeV2, -t up to 2GeV2, and xB from 0.1 to 0.58. Structure functions σT+ɛσL, σTT, and σLT were extracted as functions of t for each of 17 combinations of Q2 and xB. The data were compared directly with two handbag-based calculations including both longitudinal and transversity generalized parton distributions (GPDs). Inclusion of only longitudinal GPDs very strongly underestimates σT+ɛσL and fails to account for σTT and σLT, while inclusion of transversity GPDs brings the calculations into substantially better agreement with the data. There is very strong sensitivity to the relative contributions of nucleon helicity-flip and helicity nonflip processes. The results confirm that exclusive π0 electroproduction offers direct experimental access to the transversity GPDs.

Statistical Physics of Electron Temperature of Low-Pressure Discharge Nitrogen Plasma with Non-Maxwellian EEDF

NASA Astrophysics Data System (ADS)

Akatsuka, Hiroshi; Tanaka, Yoshinori

2016-09-01

We reconsider electron temperature of non-equilibrium plasmas on the basis of thermodynamics and statistical physics. Following our previous study on the oxygen plasma in GEC 2015, we discuss the common issue for the nitrogen plasma. First, we solve the Boltzmann equation to obtain the electron energy distribution function (EEDF) F(ɛ) of the nitrogen plasma as a function of the reduced electric field E / N . We also simultaneously solve the chemical kinetic equations of some essential excite species of nitrogen molecules and atoms, including vibrational distribution function (VDF). Next, we calculate the electron mean energy as U = < ɛ > =∫0∞ɛF(ɛ) dɛ and entropy S = - k∫0∞F(ɛ) ln [ F(ɛ) ] dɛ for each value of E / N . Then, we can obtain the electron temperature as Testat =[ ∂S / ∂U ] - 1 . After that, we discuss the difference between Testat and the kinetic temperature Tekin ≡(2 / 3) < ɛ > , as well as the temperature given as a slope of the calculated EEDF for each value of E / N . We found Testat is close to the slope at ɛ 4 eV in the EEPF.

Extraction of quark transversity distribution and Collins fragmentation functions with QCD evolution

DOE PAGES

Kang, Zhong-Bo; Prokudin, Alexei; Sun, Peng; ...

2016-01-13

In this paper, we study the transverse momentum dependent (TMD) evolution of the Collins azimuthal asymmetries in e +e - annihilations and semi-inclusive hadron production in deep inelastic scattering (SIDIS) processes. All the relevant coefficients are calculated up to the next-to-leading logarithmic (NLL) order accuracy. By applying the TMD evolution at the approximate NLL order in the Collins- Soper-Sterman (CSS) formalism, we extract transversity distributions for u and d quarks and Collins fragmentation functions from current experimental data by a global analysis of the Collins asymmetries in back-to-back di-hadron productions in e +e - annihilations measured by BELLE and BABARmore » Collaborations and SIDIS data from HERMES, COMPASS, and JLab HALL A experiments. The impact of the evolution effects and the relevant theoretical uncertainties are discussed. We further discuss the TMD interpretation for our results, and illustrate the unpolarized quark distribution, transversity distribution, unpolarized quark fragmentation and Collins fragmentation functions depending on the transverse momentum and the hard momentum scale. Finally, we give predictions and discuss impact of future experiments.« less