Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+.

PubMed

Pavanello, Michele; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik

2005-09-08

Very accurate calculations of the pure vibrational spectrum of the HeH(+) ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

Born distorted-wave approximation applied to the H+ + He collisions at intermediate and high energies

NASA Astrophysics Data System (ADS)

Rahmanian, M.; Fathi, R.; Shojaei, F.

2017-11-01

The single-charge transfer process in collision of protons with helium atoms in their ground states is investigated. The model utilizes the second-order three-body Born distorted-wave approximation (BDW-3B) with correct Coulomb boundary conditions to calculate the differential and total cross sections at intermediate and high energies. The role of the passive electrons and electron-electron correlations are studied by comparing our results and the BDW-4B calculations with the complete perturbation potential. The present results are also compared with other theories, and the Thomas scattering mechanism is investigated. The obtained results are also compared with the recent experimental measurements. For the prior differential cross sections, the comparisons show better agreement with the experiments at smaller scattering angles. The agreement between the total cross sections and the BDW-4B results as well as the experimental data is good at higher impact energies.

The He+H¯→He p¯+e+ rearrangement

NASA Astrophysics Data System (ADS)

Todd, Allan C.; Armour, Edward A. G.

2006-06-01

In this paper, we present a summary of our work in progress on calculating cross sections for the He+H¯→He p¯+e+ rearrangement process in He H¯ scattering. This has involved a study of the system He p¯ within the Born-Oppenheimer (BO) approximation using the Rayleigh-Ritz variational method. This work has been reported in [A.C. Todd, E.A.G. Armour, J. Phys. B 38 (2005) 3367] and is summarised here. Similar calculations are in progress for the He+H¯ entrance channel. We intend to use the entrance channel and rearrangement channel wave functions to obtain the cross sections for the rearrangement using the distorted wave Born approximation T-matrix method described elsewhere in these proceedings [E.A.G. Armour, S. Jonsell, Y. Liu, A.C. Todd, these Proceedings, doi:10.1016/j.nimb.2006.01.049].

Effects of a finite aperture on the Inverse Born Approximation

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

Kogan, V.G.; Rose, J.H.

1983-01-01

One of the most important effects of complex part geometry is that the available entrance and exit angles for ultrasound are limited. We will present a study of the Inverse Born approximation in which we have data for incident (and exit) directions confined to a conical aperture. Modeling the direct problem by the Born Approximation, we obtained analytical results for (1) a weak spherical inclusion, and (2) a penny shaped crack (modeled by an oblate spheroid). General results are: (a) the value of the characteristic function ..gamma.. is constant in the interior of the flaw, but reduced in value; (b)more » the discontinuity at the boundary of the flaw occurs over the lighted portion of the flaw; (c) this discontinuity is contrasted by a region where ..gamma.. is negative; and (d) new non-physical discontinuities and non-analyticities appear in the reconstructed characteristic function. These general features also appear in numerical calculations which use as input strong scattering data from a spherical void and a flat penny shaped crack in Titanium. The numerical results can be straightforwardly interpreted in terms of the analytical calculation mentioned above, indicating that they will be useful in the study of realistic flaws. We conclude by discussing the stabilization of the aperture limited inversion problem and the removal of non-physical features in the reconstruction.« less

Strong-potential Born calculations for 1s-1s electron capture from atoms by protons

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

McGuire, J.H.; Kletke, R.E.; Sil, N.C.

1985-08-01

The strong-potential Born (SPB) approximation is examined by comparing various SPB calculations of high-velocity 1s-1s electron capture cross sections with one another and with experimental data. Above about 1 MeV, calculations using the SPB method of McGuire and Sil (SPMS) (Phys. Rev. A 28, 3679 (1983)) are in good agreement with total-cross-section observations for protons on H, He, C, Ne, and Ar as expected. For p+H and p+He, the SPB full-peaking (SPB-FP) approximation of Macek and Alston (Phys. Rev. A 26, 250 (1982)) and the SPB transverse-peaking (SPB-TP) approximation of Alston (Phys. Rev. A 27, 2342 (1982)) differ from ourmore » SPMS total cross sections by typically a factor of 2, as expected from general validity criteria. However, the differential cross sections at very forward angles (well within the Thomas angle) are the same in SPMS, SPB-FP, and SPB-TP methods in all cases. Below 1 MeV, cross sections obtained with use of various SPB methods differ considerably from one another, placing a limit of validity for these SPB calculations. We also suggest that in the gap between those energies where continuum intermediate states simply dominate, and above those energies where bound intermediate states simply dominate, detailed conceptual understanding of electron capture is incomplete.« less

Nuclear Fusion Rate Study of a Muonic Molecule via Nuclear Threshold Resonances

NASA Astrophysics Data System (ADS)

Faghihi, F.; Eskandari, M. R.

This work follows our previous calculations of the ground state binding energy, size, and the effective nuclear charge of the muonic T3 molecule, using the Born-Oppenheimer adiabatic approximation. In our past articles, we showed that the system possesses two minimum positions, the first one at the muonic distance and the second at the atomic distance. Also, the symmetric planner vibrational model assumed between the two minima and the approximated potential were calculated. Following from the previous studies, we now calculate the fusion rate of the T3 muonic molecule according to the overlap integral of the resonance nuclear compound nucleus and the molecular wave functions.

Corrections to the one-photon approximation in the 0+-->2+ transition of 12C

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

Paul Gueye; Madeleine Bernheim; J. F. Danel

2001-04-18

Contribution of higher order effects to the one-photon exchange approximation were studied in the first excited state of 12C by comparing inclusive inelastic scattering cross sections of electrons and positrons obtained at the Saclay Linear Accelerator. The data were compared to a distorted wave Born approximation (DWBA)calculation. The results indicate an effect less than 2% within 2sigma, compatible with what was observed in recent elastic scattering measurements.

The graviton luminosity of the sun and other stars

NASA Technical Reports Server (NTRS)

Gould, R. J.

1985-01-01

Graviton production in electron-electron (e-e) and electron-ion (e-z) scattering is evaluated in the Born approximation. The calculation is compared with that for photon production, that is, Coulomb quadrupole bremsstrahlung, and a number of results are taken over from that problem. Application is made to the sun, and it is found that for the solar plasma the main contribution to the graviton luminosity comes from the central core at r/R approximately 0.1. The total luminosity (Lg) in gravitons is about 7.9 x 10 to the 14th ergs/s, close to an earlier estimate by Weinberg (1965, 1972); about 33 percent of the total results from e-e collisions with the rest from e-z collisions (mainly e-p and e-alpha). Approximate corrections to Born formulas are evaluated, and this Lg includes the associated (approximately + or - 10 percent, respectively) modification. The quantum-mechanical aspects of the solar Lg problem are discussed, and it is shown why a previous classical calculation overestimated Lg by about an order of magnitude. Production of gravitons in binary collisions in other types of stars is discussed briefly. It is found that Lg varies very little along the main sequence. White dwarfs have a typical graviton luminosity LWD approximately 10 to the 19th ergs/s, while neutron stars have LNS approximately 10 to the 25th ergs/s; these estimates are very rough.

Generalized Born Models of Macromolecular Solvation Effects

NASA Astrophysics Data System (ADS)

Bashford, Donald; Case, David A.

2000-10-01

It would often be useful in computer simulations to use a simple description of solvation effects, instead of explicitly representing the individual solvent molecules. Continuum dielectric models often work well in describing the thermodynamic aspects of aqueous solvation, and approximations to such models that avoid the need to solve the Poisson equation are attractive because of their computational efficiency. Here we give an overview of one such approximation, the generalized Born model, which is simple and fast enough to be used for molecular dynamics simulations of proteins and nucleic acids. We discuss its strengths and weaknesses, both for its fidelity to the underlying continuum model and for its ability to replace explicit consideration of solvent molecules in macromolecular simulations. We focus particularly on versions of the generalized Born model that have a pair-wise analytical form, and therefore fit most naturally into conventional molecular mechanics calculations.

Excitation of levels in Li6 by inelastic electron scattering

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

Bernheim, M.; Bishop, G. R.

1963-07-01

Inelastic scattering of electrons from metallic targets of Li 6 was studied as part of a program to establish the validity of the Born approximation calculation of the cross section. This calculation predicts the separation of the inelastic form factor into two contributions corresponding to the absorption of longitudinal and transverse virtual photons by the bombarded system. (R.E.U.)

Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions

ERIC Educational Resources Information Center

Williamson, W., Jr.; Greene, T.

1976-01-01

Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)

Calculation of total electron excitation cross-sections and partial electron ionization cross-sections for the elements. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Green, T. J.

1973-01-01

Computer programs were used to calculate the total electron excitation cross-section for atoms and the partial ionization cross-section. The approximations to the scattering amplitude used are as follows: (1) Born, Bethe, and Modified Bethe for non-exchange excitation; (2) Ochkur for exchange excitation; and (3) Coulomb-Born of non-exchange ionization. The amplitudes are related to the differential cross-sections which are integrated to give the total excitation (or partial ionization) cross-section for the collision. The atomic wave functions used are Hartree-Fock-Slater functions for bound states and the coulomb wave function for the continuum. The programs are presented and the results are examined.

Electron scattering intensities and Patterson functions of Skyrmions

NASA Astrophysics Data System (ADS)

Karliner, M.; King, C.; Manton, N. S.

2016-06-01

The scattering of electrons off nuclei is one of the best methods of probing nuclear structure. In this paper we focus on electron scattering off nuclei with spin and isospin zero within the Skyrme model. We consider two distinct methods and simplify our calculations by use of the Born approximation. The first method is to calculate the form factor of the spherically averaged Skyrmion charge density; the second uses the Patterson function to calculate the scattering intensity off randomly oriented Skyrmions, and spherically averages at the end. We compare our findings with experimental scattering data. We also find approximate analytical formulae for the first zero and first stationary point of a form factor.

Electron-impact ionization of Ne (2 p ) and Ar (3 p ) at intermediate energies: Role of the postcollision interaction

NASA Astrophysics Data System (ADS)

Hu, Xiaoqing; Gao, Cong-Zhang; Chen, Zhanbin; Wang, Jianguo; Wu, Yong; Wang, Yang

2017-11-01

We present the absolute triple differential cross section (TDCS) for single ionization of Ne (2 p ) at an impact energy of 599.6 eV and Ar (3 p ) at 195 eV. The role of the postcollision interaction (PCI) is studied using a high-order distorted-wave Born approximation model with a continuum distorted-waves expansion. Both the second- and third-order effects are considered in the present calculations, and the third-order distorted wave Born approximation model is reported in the (e ,2 e ) reaction. The calculated results show satisfactory agreement with experimental data. The magnitude of the absolute TDCS is enhanced by a factor 2-3 when the strength factor γ of the PCI amplitude is summarized just from 0 to 2. This proves that the PCI plays an important role in the absolute TDCS of the (e ,2 e ) reaction in the intermediate-energy region.

Electromagnetic backscattering from a random distribution of lossy dielectric scatterers

NASA Technical Reports Server (NTRS)

Lang, R. H.

1980-01-01

Electromagnetic backscattering from a sparse distribution of discrete lossy dielectric scatterers occupying a region 5 was studied. The scatterers are assumed to have random position and orientation. Scattered fields are calculated by first finding the mean field and then by using it to define an equivalent medium within the volume 5. The scatterers are then viewed as being embedded in the equivalent medium; the distorted Born approximation is then used to find the scattered fields. This technique represents an improvement over the standard Born approximation since it takes into account the attenuation of the incident and scattered waves in the equivalent medium. The method is used to model a leaf canopy when the leaves are modeled by lossy dielectric discs.

Total Born approximation cross sections for single electron loss by atoms and ions colliding with atoms

NASA Technical Reports Server (NTRS)

Rule, D. W.

1977-01-01

The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter.

PubMed

Johnson, W R; Nilsen, J

2016-03-01

The influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity and also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.

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

Johnson, W. R.; Nilsen, J.

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

Average-atom treatment of relaxation time in x-ray Thomson scattering from warm dense matter

DOE PAGES

Johnson, W. R.; Nilsen, J.

2016-03-14

Here, the influence of finite relaxation times on Thomson scattering from warm dense plasmas is examined within the framework of the average-atom approximation. Presently most calculations use the collision-free Lindhard dielectric function to evaluate the free-electron contribution to the Thomson cross section. In this work, we use the Mermin dielectric function, which includes relaxation time explicitly. The relaxation time is evaluated by treating the average atom as an impurity in a uniform electron gas and depends critically on the transport cross section. The calculated relaxation rates agree well with values inferred from the Ziman formula for the static conductivity andmore » also with rates inferred from a fit to the frequency-dependent conductivity. Transport cross sections determined by the phase-shift analysis in the average-atom potential are compared with those evaluated in the commonly used Born approximation. The Born approximation converges to the exact cross sections at high energies; however, differences that occur at low energies lead to corresponding differences in relaxation rates. The relative importance of including relaxation time when modeling x-ray Thomson scattering spectra is examined by comparing calculations of the free-electron dynamic structure function for Thomson scattering using Lindhard and Mermin dielectric functions. Applications are given to warm dense Be plasmas, with temperatures ranging from 2 to 32 eV and densities ranging from 2 to 64 g/cc.« less

Electronic structure calculation by nonlinear optimization: Application to metals

NASA Astrophysics Data System (ADS)

Benedek, R.; Min, B. I.; Woodward, C.; Garner, J.

1988-04-01

There is considerable interest in the development of novel algorithms for the calculation of electronic structure (e.g., at the level of the local-density approximation of density-functional theory). In this paper we consider a first-order equation-of-motion method. Two methods of solution are described, one proposed by Williams and Soler, and the other base on a Born-Dyson series expansion. The extension of the approach to metallic systems is outlined and preliminary numerical calculations for Zintl-phase NaTl are presented.

Electric transition dipole moment in pre-Born-Oppenheimer molecular structure theory.

PubMed

Simmen, Benjamin; Mátyus, Edit; Reiher, Markus

2014-10-21

This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is written as a linear combination of basis functions constructed from explicitly correlated Gaussian functions and the global vector representation. The integrals of the electric transition dipole moment are derived corresponding to these basis functions in both the length and the velocity representation. The calculations are performed in laboratory-fixed Cartesian coordinates without relying on coordinates which separate the center of mass from the translationally invariant degrees of freedom. The effect of the overall motion is eliminated through translationally invariant integral expressions. The electric transition dipole moment is calculated between two rovibronic levels of the H2 molecule assignable to the lowest rovibrational states of the X (1)Σ(g)(+) and B (1)Σ(u)(+) electronic states in the clamped-nuclei framework. This is the first evaluation of this quantity in a full quantum mechanical treatment without relying on the Born-Oppenheimer approximation.

Treecode-based generalized Born method

NASA Astrophysics Data System (ADS)

Xu, Zhenli; Cheng, Xiaolin; Yang, Haizhao

2011-02-01

We have developed a treecode-based O(Nlog N) algorithm for the generalized Born (GB) implicit solvation model. Our treecode-based GB (tGB) is based on the GBr6 [J. Phys. Chem. B 111, 3055 (2007)], an analytical GB method with a pairwise descreening approximation for the R6 volume integral expression. The algorithm is composed of a cutoff scheme for the effective Born radii calculation, and a treecode implementation of the GB charge-charge pair interactions. Test results demonstrate that the tGB algorithm can reproduce the vdW surface based Poisson solvation energy with an average relative error less than 0.6% while providing an almost linear-scaling calculation for a representative set of 25 proteins with different sizes (from 2815 atoms to 65456 atoms). For a typical system of 10k atoms, the tGB calculation is three times faster than the direct summation as implemented in the original GBr6 model. Thus, our tGB method provides an efficient way for performing implicit solvent GB simulations of larger biomolecular systems at longer time scales.

/sub 1//sup 1/H/sup +/- and /sub 2//sup 4/He/sup +/-induced M-shell x-ray-production cross sections for selected elements in the rare-earth region

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

Mehta, R.; Duggan, J.L.; Price, J.L.

1983-12-01

The measurements of M-shell x-ray-production cross sections induced by /sub 1//sup 1/H/sup +/ and /sub 2//sup 4/He/sup +/ ions are compared to the first-Born-approximation and ECPSSR (energy loss, Coulomb-deflection effects; perturbed-stationary-state approximation, with relativistic corrections) theories. Most of the reported experimental data were measured in our laboratory and the other measurements were taken from the literature. The data from our laboratory were for incident H/sup +/ and He/sup +/ ions in the energy range from 0.25 to 2.5 MeV. The M-shell x-ray-production cross sections were measured for the following thin targets: /sub 59/Pr, /sub 60/Nd, /sub 63/Eu, /sub 64/Gd, /submore » 66/Dy, /sub 67/Ho, /sub 68/Er, /sub 70/Yb, and /sub 72/Hf. The data from the literature were for protons and He/sup +/ ions in the energy range from 30 keV to 40 MeV. These data were for the following elements: /sub 54/Xe, /sub 59/Pr, /sub 60/Nd, /sub 62/Sm, /sub 63/Eu, /sub 64/Gd, /sub 65/Tb, /sub 66/Dy, /sub 67/Ho, /sub 68/Er, /sub 70/Yb, /sub 72/Hf, /sub 73/Ta, /sub 74/W, /sub 78/Pt, /sub 79/Au, /sub 80/Hg, /sub 82/Pb, /sub 83/Bi, and /sub 92/U. The first-Born-approximation calculations of the ionization cross section were made using the plane-wave Born approximation for direct ionization and the Oppenheimer-Brinkman-Kramers approximation of Nikolaev for electron capture. The ECPSSR theory of Brandt and Lapicki (Phys. Rev. A 23, 1717 (1981)) goes beyond the first Born approximation and accounts for the energy loss, Coulomb deflection, and relativistic effects in the perturbed-stationary-state theory. The first Born approximation overpredicts all measurements. The ECPSSR theory predicts the M-shell production cross sections correctly for Z/sub 2/>70 and energies per ..mu..>0.25 MeV/..mu...« less

Inelastic cross sections for low-energy electrons in liquid water: exchange and correlation effects.

PubMed

Emfietzoglou, Dimitris; Kyriakou, Ioanna; Garcia-Molina, Rafael; Abril, Isabel; Nikjoo, Hooshang

2013-11-01

Low-energy electrons play a prominent role in radiation therapy and biology as they are the largest contributor to the absorbed dose. However, no tractable theory exists to describe the interaction of low-energy electrons with condensed media. This article presents a new approach to include exchange and correlation (XC) effects in inelastic electron scattering at low energies (below ∼10 keV) in the context of the dielectric theory. Specifically, an optical-data model of the dielectric response function of liquid water is developed that goes beyond the random phase approximation (RPA) by accounting for XC effects using the concept of the many-body local-field correction (LFC). It is shown that the experimental energy-loss-function of liquid water can be reproduced by including into the RPA dispersion relations XC effects (up to second order) calculated in the time-dependent local-density approximation with the addition of phonon-induced broadening in N. D. Mermin's relaxation-time approximation. Additional XC effects related to the incident and/or struck electrons are included by means of the vertex correction calculated by a modified Hubbard formula for the exchange-only LFC. Within the first Born approximation, the present XC corrections cause a significantly larger reduction (∼10-50%) to the inelastic cross section compared to the commonly used Mott and Ochkur approximations, while also yielding much better agreement with the recent experimental data for amorphous ice. The current work offers a manageable, yet rigorous, approach for including non-Born effects in the calculation of inelastic cross sections for low-energy electrons in liquid water, which due to its generality, can be easily extended to other condensed media.

Combined active and passive microwave remote sensing of vegetated surfaces at l-band

USDA-ARS?s Scientific Manuscript database

In previous work the distorted Born approximation (DBA) of volume scattering was combined with the numerical solutions of Maxwell equations (NMM3D) for a rough surface to calculate the radar backscattering coefficient for the Soil Moisture Active Passive (SMAP) mission. The model results were valida...

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

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

Säkkinen, Niko; Peng, Yang; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin-Dahlem

2015-12-21

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximationsmore » published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.« less

Elastic scattering of spin-polarized electrons and positrons from 23Na nuclei

NASA Astrophysics Data System (ADS)

Jakubassa-Amundsen, D. H.

2018-07-01

Differential cross sections and polarization correlations for the scattering of relativistic spin-polarized leptons from unpolarized ground-state sodium nuclei are calculated within the distorted-wave Born approximation (DWBA). Various nuclear ground-state charge distributions are probed. Besides potential scattering, also electric C2 and magnetic M1 and M3 transitions are taken into account. It is shown that even for a light nucleus such as 23Na there are considerable electron-positron differences at high collision energies and large scattering angles. In particular, the symmetry of the Sherman function with respect to a global sign change, as predicted by the second-order Born approximation when replacing electrons by positrons, is broken whenever the diffraction structures come into play beyond 100 MeV.

Lidar- and balloon-borne particle counter comparisons following recent volcanic eruptions

NASA Technical Reports Server (NTRS)

Hofmann, D. J.; Rosen, J. M.; Reiter, R.; Jager, H.

1983-01-01

Balloon-borne particle counter measurements at Laramie, Wyoming (41 deg N) are used to calculate the expected lidar backscatter at 0.694 micron wavelength from July 1979 to February 1982, a period which included at least four detectable perturbations of the stratospheric aerosol layer due to volcanic eruptions. These calculations are compared with lidar measurements conducted at Garmisch-Partenkirchen (47.5 deg N) during the same period. While the agreement is generally good using only the main mode in the particle size distribution (radius about 0.07 micron) during approximately the first 6 months following a major volcanic eruption, a measured secondary mode near 1 micron radius, when included, improves the agreement. Calculations of the expected backscatter at 25-30 km reveal that substantial number of particles diffuse into this high altitude region about 7 months after a major eruption, and these particles should be taken into account when normalizing lidar at these altitudes.

Scaling Cross Sections for Ion-atom Impact Ionization

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

Igor D. Kaganovich; Edward Startsev; Ronald C. Davidson

2003-06-06

The values of ion-atom ionization cross sections are frequently needed for many applications that utilize the propagation of fast ions through matter. When experimental data and theoretical calculations are not available, approximate formulas are frequently used. This paper briefly summarizes the most important theoretical results and approaches to cross section calculations in order to place the discussion in historical perspective and offer a concise introduction to the topic. Based on experimental data and theoretical predictions, a new fit for ionization cross sections is proposed. The range of validity and accuracy of several frequently used approximations (classical trajectory, the Born approximation,more » and so forth) are discussed using, as examples, the ionization cross sections of hydrogen and helium atoms by various fully stripped ions.« less

Emissivity of half-space random media. [in passive remote sensing

NASA Technical Reports Server (NTRS)

Tsang, L.; Kong, J. A.

1976-01-01

Scattering of electromagnetic waves by a half-space random medium with three-dimensional correlation functions is studied with the Born approximation. The emissivity is calculated from a simple integral and is illustrated for various cases. The results are valid over a wavelength range smaller or larger than the correlation lengths.

General relativistic corrections to the weak lensing convergence power spectrum

NASA Astrophysics Data System (ADS)

Giblin, John T.; Mertens, James B.; Starkman, Glenn D.; Zentner, Andrew R.

2017-11-01

We compute the weak lensing convergence power spectrum, Cℓκκ, in a dust-filled universe using fully nonlinear general relativistic simulations. The spectrum is then compared to more standard, approximate calculations by computing the Bardeen (Newtonian) potentials in linearized gravity and partially utilizing the Born approximation. We find corrections to the angular power spectrum amplitude of order ten percent at very large angular scales, ℓ˜2 - 3 , and percent-level corrections at intermediate angular scales of ℓ˜20 - 30 .

Positronium formation in e+ plus H- collisions

NASA Technical Reports Server (NTRS)

Straton, Jack C.; Drachman, Richard J.

1990-01-01

Cross sections for positronium formation by capture from the negative hydrogen ion are given. Orthogonalization corrections to the Coulomb (First) Born Approximation (CBA) differential and total cross sections are calculated using approximate H- wave functions of both Lowdin and Chandrasekhar. Various methods of orthogonalizing the unbound projectile to the possible bound states are considered. It is found that treating the atomic nuclei as if they were isotopic spin projections of a single type of nucleon gives cross sections that are an improvement over the CBA.

Breakup processes in heavy-ion induced reactions

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

Udagawa, T.; Tamura, T.; Shimoda, T.

1979-11-01

Cross sections for breakup of /sup 20/Ne into /sup 16/O and ..cap alpha.. during scattering from /sup 40/Ca were calculated in terms of the distorted-wave Born approximation. The inclusive /sup 16/O cross section observed in the /sup 40/Ca(/sup 20/Ne,/sup 16/O) reaction was then found to be fitted very well by the sum of this breakup contribution and that of the ..cap alpha..-transfer reaction calculated in our previous work.

Electron-ion collision-frequency for x-ray Thomson scattering in dense plasmas

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

Faussurier, Gérald, E-mail: gerald.faussurier@cea.fr; Blancard, Christophe

2016-01-15

Two methods are presented to calculate the electron-ion collision-frequency in dense plasmas using an average-atom model. The first one is based on the Kubo-Greenwood approach. The second one uses the Born and Lenard-Balescu approximations. The two methods are used to calculate x-ray Thomson scattering spectra. Illustrations are shown for dense beryllium and aluminum plasmas. Comparisons with experiment are presented in the case of an x-ray Thomson scattering spectrum.

Electron impact excitation of H2 - Rydberg band systems and the benchmark dissociative cross section for H Lyman-alpha

NASA Technical Reports Server (NTRS)

Shemansky, D. E.; Hall, D. T.; Ajello, J. M.

1985-01-01

The cross sections sigma R 1 (2p) for excitation of H Ly-alpha emission produced by electron impact on H2 is reexamined. A more accurate estimate for sigma R 1 (2p) is obtained based on Born approximation estimates of the H2 Rydberg system cross sections using measured relative excitation functions. The obtained value is (8.18 + or -1.2) x 10 to the -18th sq cm at 100 eV, a factor of 0.69 below the value universally applied to cross section measurements over the past decade. Cross sections for the H2 Rydberg systems fixed in magnitude by the Born approximation have also been obtained using experimentally determined excitation functions. Accurate analytic expressions for these cross sections allow the direct calculation of rate coefficients.

Single electron impact ionization of the methane molecule

NASA Astrophysics Data System (ADS)

Bouamoud, Mammar; Sahlaoui, Mohammed; Benmansour, Nour El Houda; Atomic and Molecular Collisions Team

2014-10-01

Triply differential cross sections (TDCS) results of electron-impact ionization of the inner 2a1 molecular orbital of CH4 are presented in the framework of the Second Born Approximation and compared with the experimental data performed in coplanar asymmetric geometry. The cross sections are averaged on the random orientations of the molecular target for accurate comparison with experiments and are compared also with the theoretical calculations of the Three Coulomb wave (3CW) model. Our results are in good agreement with experiments and 3CW results in the binary peak. In contrast the Second Born Approximation yields a significant higher values compared to the 3CW results for the recoil peak and seems to describe suitably the recoil region where higher order effects can occur with the participation of the recoiling ion in the collision process.

Born approximation in linear-time invariant system

NASA Astrophysics Data System (ADS)

Gumjudpai, Burin

2017-09-01

An alternative way of finding the LTI’s solution with the Born approximation, is investigated. We use Born approximation in the LTI and in the transformed LTI in form of Helmholtz equation. General solution are considered as infinite series or Feynman graph. Slow-roll approximation are explored. Transforming the LTI system into Helmholtz equation, approximated general solution can be found for any given forms of force with its initial value.

Stopping relativistic Xe, Ho, Au, and U nuclei in nuclear emulsions

NASA Technical Reports Server (NTRS)

Waddington, C. J.; Fixsen, D. J.; Freier, P. S.

1985-01-01

Nuclei of Xe-54, Ho-67, Au-79 and U-92 accelerated at the Bevalac to energies between 1200 and 900 MeV/n were stopped in nuclear emulsions. The observed residual ranges were compared with those calculated from various models of energy loss and shown to be most consistent with a calculation that includes those higher order correction terms proposed previously to describe the energy loss of highly changed particles, for which the first Born approximation is not valid.

Stopping relativistic Xe, Ho, Au and U nuclei in nuclear emulsions

NASA Technical Reports Server (NTRS)

Waddington, C. J.; Fixsen, D. J.; Freier, P. S.

1985-01-01

Nuclei of Xe-54, Ho-67, Au-79 and U-92 accelerated at the Bevalac to energies between 1200 and 900 MeV/n were stopped in nuclear emulsions. The observed residual ranges were compared with those calculated from various models of energy loss and shown to be most consistent with a calculation that includes those higher order correction terms proposed previously to describe the energy loss of highly charged particles, for which the first Born approximation is not valid.

Temperature equilibration rate with Fermi-Dirac statistics.

PubMed

Brown, Lowell S; Singleton, Robert L

2007-12-01

We calculate analytically the electron-ion temperature equilibration rate in a fully ionized, weakly to moderately coupled plasma, using an exact treatment of the Fermi-Dirac electrons. The temperature is sufficiently high so that the quantum-mechanical Born approximation to the scattering is valid. It should be emphasized that we do not build a model of the energy exchange mechanism, but rather, we perform a systematic first principles calculation of the energy exchange. At the heart of this calculation lies the method of dimensional continuation, a technique that we borrow from quantum field theory and use in a different fashion to regulate the kinetic equations in a consistent manner. We can then perform a systematic perturbation expansion and thereby obtain a finite first-principles result to leading and next-to-leading order. Unlike model building, this systematic calculation yields an estimate of its own error and thus prescribes its domain of applicability. The calculational error is small for a weakly to moderately coupled plasma, for which our result is nearly exact. It should also be emphasized that our calculation becomes unreliable for a strongly coupled plasma, where the perturbative expansion that we employ breaks down, and one must then utilize model building and computer simulations. Besides providing different and potentially useful results, we use this calculation as an opportunity to explain the method of dimensional continuation in a pedagogical fashion. Interestingly, in the regime of relevance for many inertial confinement fusion experiments, the degeneracy corrections are comparable in size to the subleading quantum correction below the Born approximation. For consistency, we therefore present this subleading quantum-to-classical transition correction in addition to the degeneracy correction.

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

How large are nonadiabatic effects in atomic and diatomic systems?

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

Yang, Yubo, E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Tubman, Norm M., E-mail: yyang173@illinois.edu, E-mail: normantubman2015@u.northwestern.edu; Ceperley, David M.

2015-09-28

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. We report ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to bemore » nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.« less

How large are nonadiabatic effects in atomic and diatomic systems?

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

Yang, Yubo; Kylänpää, Ilkka; Tubman, Norm M.

2015-09-29

With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. Here, we calculate the non-relativistic ground-state energies of atomic and molecular systems without the Born-Oppenheimer approximation. For this purpose, we utilize the fixed-node diffusion Monte Carlo method, in which the nodes depend on both the electronic and ionic positions. Our report shows the ground-state energies for all systems studied, ionization energies for the first-row atoms and atomization energies for the first-row hydrides. We find the ionization energies of the atoms to bemore » nearly independent of the Born-Oppenheimer approximation, within the accuracy of our results. The atomization energies of molecular systems, however, show small effects of the nonadiabatic coupling between electrons and nuclei.« less

On proton excitation of forbidden lines in positive ions

NASA Astrophysics Data System (ADS)

Burgess, Alan; Tully, John A.

2005-08-01

The semi-classical impact parameter approximations used by Bahcall and Wolf and by Bely and Faucher, for proton excitation of electric quadrupole transitions in positive ions, both fail at high energies, giving cross sections which do not fall off correctly as constant/E. This is in contrast with the pioneering example of Seaton for Fe+13 and of Reid and Schwarz for S+3, both of whom achieve the correct functional form, but do not ensure the correct constant of proportionality. By combining the Born and semi-classical approximations one can obtain cross sections which have the full correct behaviour as E → ∞, and hence, rate coefficients which have the correct high temperature behaviour (~C/T1/2 with the correct value of C). We provide a computer program for calculating these. An error in Faucher's derivation of the Born formula is also discussed.

High-frequency Born synthetic seismograms based on coupled normal modes

USGS Publications Warehouse

Pollitz, Fred F.

2011-01-01

High-frequency and full waveform synthetic seismograms on a 3-D laterally heterogeneous earth model are simulated using the theory of coupled normal modes. The set of coupled integral equations that describe the 3-D response are simplified into a set of uncoupled integral equations by using the Born approximation to calculate scattered wavefields and the pure-path approximation to modulate the phase of incident and scattered wavefields. This depends upon a decomposition of the aspherical structure into smooth and rough components. The uncoupled integral equations are discretized and solved in the frequency domain, and time domain results are obtained by inverse Fourier transform. Examples show the utility of the normal mode approach to synthesize the seismic wavefields resulting from interaction with a combination of rough and smooth structural heterogeneities. This approach is applied to an ∼4 Hz shallow crustal wave propagation around the site of the San Andreas Fault Observatory at Depth (SAFOD).

Microwave scattering and emission from a half-space anisotropic random medium

NASA Astrophysics Data System (ADS)

Mudaliar, Saba; Lee, Jay Kyoon

1990-12-01

This paper is a sequel to an earlier paper (Lee and Mudaliar, 1988) where the backscattering coefficients of a half-space anisotropic random medium were obtained. Here the bistatic scattering coefficients are calculated by solving the modified radiative transfer equations under a first-order approximation. The effects of multiple scattering on the results are observed. Emissivities are calculated and compared with those obtained using the Born approximation (single scattering). Several interesting properties of the model are brought to notice using numerical examples. Finally, as an application, the theory is used to interpret the passive remote sensing data of multiyear sea ice in the microwave frequency range. A quite close agreement between theoretical prediction and the measured data is found.

Reprint of: Ionization probabilities of Ne, Ar, Kr, and Xe by proton impact for different initial states and impact energies

NASA Astrophysics Data System (ADS)

Montanari, C. C.; Miraglia, J. E.

2018-01-01

In this contribution we present ab initio results for ionization total cross sections, probabilities at zero impact parameter, and impact parameter moments of order +1 and -1 of Ne, Ar, Kr, and Xe by proton impact in an extended energy range from 100 keV up to 10 MeV. The calculations were performed by using the continuum distorted wave eikonal initial state approximation (CDW-EIS) for energies up to 1 MeV, and using the first Born approximation for larger energies. The convergence of the CDW-EIS to the first Born above 1 MeV is clear in the present results. Our inner-shell ionization cross sections are compared with the available experimental data and with the ECPSSR results. We also include in this contribution the values of the ionization probabilities at the origin, and the impact parameter dependence. These values have been employed in multiple ionization calculations showing very good description of the experimental data. Tables of the ionization probabilities are presented, disaggregated for the different initial bound states, considering all the shells for Ne and Ar, the M-N shells of Kr and the N-O shells of Xe.

Pseudostate methods and differential cross sections for antiproton ionization of atomic hydrogen and helium

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

McGovern, M.; Walters, H. R. J.; Assafrao, D.

2010-03-15

A relaxed form of a recent impact parameter coupled pseudostate approximation of McGovern et al. [Phys. Rev. A 79, 042707 (2009)] for calculating differential ionization cross sections is proposed. This greatly eases the computational burden in cases where a range of ejected electron energies has to be considered. The relaxed approximation is tested against exact first Born calculations for antiproton impact on H and nonperturbatively for the highly nonperturbative system of Au{sup 53+} incident upon He. The approximation performs well in these tests. It is shown how, with a little further approximation, the relaxed theory leads to a widely usedmore » prescription for the total ionization cross section. Results for differential ionization of H and He by antiprotons are presented. These reveal the growing dominance of the interaction between the antiproton and the target nucleus at low impact energies and show the changing importance of the role of the postcollisional interaction between the antiproton and the ejected electron.« less

Ro-vibronic transition intensities for triatomic molecules from the exact kinetic energy operator; electronic spectrum for the C̃ 1B2 ← X̃ 1A1 transition in SO2.

PubMed

Zak, Emil J; Tennyson, Jonathan

2017-09-07

A procedure for calculating ro-vibronic transition intensities for triatomic molecules within the Born-Oppenheimer approximation is reported. Ro-vibrational energy levels and wavefunctions are obtained with the DVR3D suite, which solves the nuclear motion problem with an exact kinetic energy operator. Absolute transition intensities are calculated both with the Franck-Condon approximation and with a full transition dipole moment surface. The theoretical scheme is tested on C̃  1 B 2  ← X̃  1 A 1 ro-vibronic transitions of SO 2 . Ab initio potential energy and dipole moment surfaces are generated for this purpose. The calculated ro-vibronic transition intensities and cross sections are compared with the available experimental and theoretical data.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Solar sustained plasma/absorber conceptual design

NASA Technical Reports Server (NTRS)

Rodgers, R. J.; Krascella, N. L.; Kendall, J. S.

1979-01-01

A space power system concept was evaluated which uses concentrated solar energy to heat a working fluid to temperatures as high as 4000 K. The high temperature working fluid could be used for efficient electric power production in advanced thermal or magnetohydrodynamic conversion cycles. Energy absorber configurations utilizing particles or cesium vapor absorber material were investigaed. Results of detailed radiant heat transfer calculations indicated approximately 86 percent of the incident solar energy could be absorbed within a 12-cm-dia flowing stream of gas borne carbon particles. Calculated total energy absorption in the cesium vapor seeded absorber configuration ranged from 34 percent to 64 percent of the incident solar energy. Solar flux concentration ratios of between approximately 3000 and 10,000 will be required to sustain absorber temperatures in the range from 3000 K to 4000 K.

Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

NASA Astrophysics Data System (ADS)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

Gravitational corrections to light propagation in a perturbed FLRW universe and corresponding weak-lensing spectra

NASA Astrophysics Data System (ADS)

Cuesta-Lazaro, Carolina; Quera-Bofarull, Arnau; Reischke, Robert; Schäfer, Björn Malte

2018-06-01

When the gravitational lensing of the large-scale structure is calculated from a cosmological model a few assumptions enter: (i) one assumes that the photons follow unperturbed background geodesics, which is usually referred to as the Born approximation, (ii) the lenses move slowly, (iii) the source-redshift distribution is evaluated relative to the background quantities, and (iv) the lensing effect is linear in the gravitational potential. Even though these approximations are small individually they could sum up, especially since they include local effects such as the Sachs-Wolfe and peculiar motion, but also non-local ones like the Born approximation and the integrated Sachs-Wolfe effect. In this work, we will address all points mentioned and perturbatively calculate the effect on a tomographic cosmic shear power spectrum of each effect individually as well as all cross-correlations. Our findings show that each effect is at least 4-5 orders of magnitude below the leading order lensing signal. Finally, we sum up all effects to estimate the overall impact on parameter estimation by a future cosmological weak-lensing survey such as Euclid in a wcold dark matter cosmology with parametrization Ωm, σ8, ns, h, w0, and wa, using five tomographic bins. We consistently find a parameter bias of 10-5, which is therefore completely negligible for all practical purposes, confirming that other effects such as intrinsic alignments, magnification bias and uncertainties in the redshift distribution will be the dominant systematic source in future surveys.

Excitation energy spectrum in helium II

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

Lu, P.; Chan, C.K.

1979-11-01

We obtain the roton part of the excitation energy spectrum in He II qualitatively. We point out that the distinct difference between this calculation and that of Parry and Ter Haar is that we do not use the Born approximation in the evaluation of t-matrix elements. We found that in addition to the contribution due to the hard-core part, the attractive potential helps to form the roton dip.

Non-linear 3-D Born shear waveform tomography in Southeast Asia

NASA Astrophysics Data System (ADS)

Panning, Mark P.; Cao, Aimin; Kim, Ahyi; Romanowicz, Barbara A.

2012-07-01

Southeast (SE) Asia is a tectonically complex region surrounded by many active source regions, thus an ideal test bed for developments in seismic tomography. Much recent development in tomography has been based on 3-D sensitivity kernels based on the first-order Born approximation, but there are potential problems with this approach when applied to waveform data. In this study, we develop a radially anisotropic model of SE Asia using long-period multimode waveforms. We use a theoretical 'cascade' approach, starting with a large-scale Eurasian model developed using 2-D Non-linear Asymptotic Coupling Theory (NACT) sensitivity kernels, and then using a modified Born approximation (nBorn), shown to be more accurate at modelling waveforms, to invert a subset of the data for structure in a subregion (longitude 75°-150° and latitude 0°-45°). In this subregion, the model is parametrized at a spherical spline level 6 (˜200 km). The data set is also inverted using NACT and purely linear 3-D Born kernels. All three final models fit the data well, with just under 80 per cent variance reduction as calculated using the corresponding theory, but the nBorn model shows more detailed structure than the NACT model throughout and has much better resolution at depths greater than 250 km. Based on variance analysis, the purely linear Born kernels do not provide as good a fit to the data due to deviations from linearity for the waveform data set used in this modelling. The nBorn isotropic model shows a stronger fast velocity anomaly beneath the Tibetan Plateau in the depth range of 150-250 km, which disappears at greater depth, consistent with other studies. It also indicates moderate thinning of the high-velocity plate in the middle of Tibet, consistent with a model where Tibet is underplated by Indian lithosphere from the south and Eurasian lithosphere from the north, in contrast to a model with continuous underplating by Indian lithosphere across the entire plateau. The nBorn anisotropic model detects negative ξ anomalies suggestive of vertical deformation associated with subducted slabs and convergent zones at the Himalayan front and Tien Shan at depths near 150 km.

High-frequency Born synthetic seismograms based on coupled normal modes

USGS Publications Warehouse

Pollitz, F.

2011-01-01

High-frequency and full waveform synthetic seismograms on a 3-D laterally heterogeneous earth model are simulated using the theory of coupled normal modes. The set of coupled integral equations that describe the 3-D response are simplified into a set of uncoupled integral equations by using the Born approximation to calculate scattered wavefields and the pure-path approximation to modulate the phase of incident and scattered wavefields. This depends upon a decomposition of the aspherical structure into smooth and rough components. The uncoupled integral equations are discretized and solved in the frequency domain, and time domain results are obtained by inverse Fourier transform. Examples show the utility of the normal mode approach to synthesize the seismic wavefields resulting from interaction with a combination of rough and smooth structural heterogeneities. This approach is applied to an ~4 Hz shallow crustal wave propagation around the site of the San Andreas Fault Observatory at Depth (SAFOD). ?? The Author Geophysical Journal International ?? 2011 RAS.

Heisenberg-Langevin versus quantum master equation

NASA Astrophysics Data System (ADS)

Boyanovsky, Daniel; Jasnow, David

2017-12-01

The quantum master equation is an important tool in the study of quantum open systems. It is often derived under a set of approximations, chief among them the Born (factorization) and Markov (neglect of memory effects) approximations. In this article we study the paradigmatic model of quantum Brownian motion of a harmonic oscillator coupled to a bath of oscillators with a Drude-Ohmic spectral density. We obtain analytically the exact solution of the Heisenberg-Langevin equations, with which we study correlation functions in the asymptotic stationary state. We compare the exact correlation functions to those obtained in the asymptotic long time limit with the quantum master equation in the Born approximation with and without the Markov approximation. In the latter case we implement a systematic derivative expansion that yields the exact asymptotic limit under the factorization approximation only. We find discrepancies that could be significant when the bandwidth of the bath Λ is much larger than the typical scales of the system. We study the exact interaction energy as a proxy for the correlations missed by the Born approximation and find that its dependence on Λ is similar to the discrepancy between the exact solution and that of the quantum master equation in the Born approximation. We quantify the regime of validity of the quantum master equation in the Born approximation with or without the Markov approximation in terms of the system's relaxation rate γ , its unrenormalized natural frequency Ω and Λ : γ /Ω ≪1 and also γ Λ /Ω2≪1 . The reliability of the Born approximation is discussed within the context of recent experimental settings and more general environments.

On Born approximation in black hole scattering

NASA Astrophysics Data System (ADS)

Batic, D.; Kelkar, N. G.; Nowakowski, M.

2011-12-01

A massless field propagating on spherically symmetric black hole metrics such as the Schwarzschild, Reissner-Nordström and Reissner-Nordström-de Sitter backgrounds is considered. In particular, explicit formulae in terms of transcendental functions for the scattering of massless scalar particles off black holes are derived within a Born approximation. It is shown that the conditions on the existence of the Born integral forbid a straightforward extraction of the quasi normal modes using the Born approximation for the scattering amplitude. Such a method has been used in literature. We suggest a novel, well defined method, to extract the large imaginary part of quasinormal modes via the Coulomb-like phase shift. Furthermore, we compare the numerically evaluated exact scattering amplitude with the Born one to find that the approximation is not very useful for the scattering of massless scalar, electromagnetic as well as gravitational waves from black holes.

Functional neural bases of numerosity judgments in healthy adults born preterm.

PubMed

Clark, Caron A C; Liu, Yating; Wright, Nicolas Lee Abbot; Bedrick, Alan; Edgin, Jamie O

2017-11-01

High rates of mathematics learning disabilities among individuals born preterm (<37weeksGA) have spurred calls for a greater understanding of the nature of these weaknesses and their neural underpinnings. Groups of healthy, high functioning young adults born preterm and full term (n=20) completed a symbolic and non-symbolic magnitude comparison task while undergoing functional MRI scanning. Collectively, participants showed activation in superior and inferior frontal and parietal regions previously linked to numeric processing when comparing non-symbolic magnitude arrays separated by small numeric distances. Simultaneous deactivation of the default mode network also was evident during these trials. Individuals born preterm showed increased signal change relative to their full term peers in right inferior frontal and parietal regions when comparing the non-symbolic magnitude arrays. Elevated signal change during non-symbolic task blocks was associated with poorer performance on a calculation task administered outside of the scanner. These findings indicate that healthy, high-functioning adults born preterm may recruit fronto-parietal networks more extensively when processing non-symbolic magnitudes, suggesting that approximate number system training may be an inroad for early intervention to prevent mathematics difficulties in this population. Copyright © 2017 Elsevier Inc. All rights reserved.

Born iterative reconstruction using perturbed-phase field estimates.

PubMed

Astheimer, Jeffrey P; Waag, Robert C

2008-10-01

A method of image reconstruction from scattering measurements for use in ultrasonic imaging is presented. The method employs distorted-wave Born iteration but does not require using a forward-problem solver or solving large systems of equations. These calculations are avoided by limiting intermediate estimates of medium variations to smooth functions in which the propagated fields can be approximated by phase perturbations derived from variations in a geometric path along rays. The reconstruction itself is formed by a modification of the filtered-backpropagation formula that includes correction terms to account for propagation through an estimated background. Numerical studies that validate the method for parameter ranges of interest in medical applications are presented. The efficiency of this method offers the possibility of real-time imaging from scattering measurements.

A measurement of the relative cross sections for simultaneous ionization and excitation of the degenerate He(plus) n equals 4 levels

NASA Technical Reports Server (NTRS)

Sutton, J. F.; Kay, R. B.

1972-01-01

The relative cross sections for simultaneous ionization and excitation of helium by 200 eV electrons into the 4S, 4P, 4D and 4F levels have been measured via a fast delayed coincidence technique. Results are in poor agreement with Born approximation calculations for simultaneous ionization and excitation of helium, the 4P component being larger than expected.

Cross sections of relativistic radiative electron capture by use of the strong-potential Born calculation

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

Hino, K.; Watanabe, T.

1987-07-15

The relativistically extended strong-potential Born (SPB) formalism is applied to the radiative electron capture process caused by the bombardment of a heavy and highly stripped charged particle with relativistically high velocity. The results are compared with those by use of nonrelativistic SPB calculations and with those by use of the relativistic Born calculation (Sauter's formula), which includes no distortion effects between a heavy projectile ion and an active electron. Even if the strong distortion effects are taken into consideration, the shapes of photon angular distributions in the laboratory frame still nearly depend on sin/sup 2/theta/sub L/(theta/sub L/ is the anglemore » of the emitted photon) in the vicinity of the angle of 90/sup 0/, which is the same as the results by use of Sauter's formula. The higher the charge of a projectile ion becomes, however, the greater the discrepancy between the angular shape of our results and that of Sauter's becomes at both smaller and larger angles than at 90/sup 0/. As is expected, the magnitudes of the differential and the total cross sections are drastically influenced by the distortion effects ascribable to a large charge of a heavy projectile ion such as U/sup 92+/. Our results are in good agreement with recent experiments. In addition, the Coulomb off-shell factor introduced by the SPB theory is found playing important roles in the case of the relativistic radiative electron capture process because the results calculated by using the relativistic impulse approximation are too underestimated.« less

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

Born approximation for scattering by evanescent waves: Comparison with exact scattering by an infinite fluid cylinder

NASA Astrophysics Data System (ADS)

Marston, Philip L.

2004-05-01

In some situations, evanescent waves can be an important component of the acoustic field within the sea bottom. For this reason (as well as to advance the understanding of scattering processes) it can be helpful to examine the modifications to scattering theory resulting from evanescence. Modifications to ray theory were examined in a prior approximation [P. L. Marston, J. Acoust. Soc. Am. 113, 2320 (2003)]. The new research concerns the modifications to the low-frequency Born approximation and confirmation by comparison with the exact two-dimensional scattering by a fluid cylinder. In the case of a circular cylinder having the same density as the surroundings but having a compressibility contrast with the surroundings, the Born approximation with a nonevanescent incident wave gives only monopole scattering. When the cylinder has a density contrast and the same compressibility as the surroundings the regular Born approximation gives only dipole scattering (with the dipole oriented along to the incident wavevector). In both cases when the Born approximation is modified to include the evanescence of the incident wave, an additional dipole scattering term is evident. In each case the new dipole is oriented along to the decay axis of the evanescent wave. [Research supported by ONR.

Inelastic transport theory from first principles: Methodology and application to nanoscale devices

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads; Jauho, Antti-Pekka

2007-05-01

We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts under nonequilibrium conditions. The method extends the density-functional codes SIESTA and TRANSIESTA that use atomic basis sets. The inelastic conductance characteristics are calculated using the nonequilibrium Green’s function formalism, and the electron-phonon interaction is addressed with perturbation theory up to the level of the self-consistent Born approximation. While these calculations often are computationally demanding, we show how they can be approximated by a simple and efficient lowest order expansion. Our method also addresses effects of energy dissipation and local heating of the junction via detailed calculations of the power flow. We demonstrate the developed procedures by considering inelastic transport through atomic gold wires of various lengths, thereby extending the results presented in Frederiksen [Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate that the method applies more generally to molecular devices, we also calculate the inelastic current through different hydrocarbon molecules between gold electrodes. Both for the wires and the molecules our theory is in quantitative agreement with experiments, and characterizes the system-specific mode selectivity and local heating.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Charge-equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

NASA Technical Reports Server (NTRS)

Rule, D. W.; Omidvar, K.

1977-01-01

The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, is considered. Electron loss of the beam has been taken into account by means of the First Born approximation allowing for the target atom to remain unexcited, or to be excited to all possible states. Electron capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation and collisional inner-shell ionization of the ions has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated.

Computational Spectroscopy of Polycyclic Aromatic Hydrocarbons In Support of Laboratory Astrophysics

NASA Technical Reports Server (NTRS)

Tan, Xiaofeng; Salama, Farid

2006-01-01

Polycyclic aromatic hydrocarbons (PAHs) are strong candidates for the molecular carriers of the unidentified infrared bands (UIR) and the diffuse interstellar bands (DIBs). In order to test the PAH hypothesis, we have systematically measured the vibronic spectra of a number of jet-cooled neutral and ionized PAHs in the near ultraviolet (UV) to visible spectral ranges using the cavity ring-down spectroscopy. To support this experimental effort, we have carried out theoretical studies of the spectra obtained in our measurements. Ab initio and (time-dependent) density.functiona1 theory calculations are performed to obtain the geometries, energetics, vibrational frequencies, transition dipole moments, and normal coordinates of these PAH molecules. Franck-Condon (FC) calculations and/or vibronic calculations are then performed using the calculated normal coordinates and vibrational frequencies to simulate the vibronic spectra. It is found that vibronic interactions in these conjugated pi electron systems are often strong enough to cause significant deviations from the Born-Oppenheimer (BO) approximation. For vibronic transitions that are well described by the BO approximation, the vibronic band profiles are simulated by calculating the rotational structure of the vibronic transitions. Vibronic oscillator strength factors are calculated in the frame of the FC approximation from the electronic transition dipole moments and the FC factors. This computational effort together with our experimental measurements provides, for the first time, powerful tools for comparison with space-based data and, hence, a powerful approach to understand the spectroscopy of interstellar PAH analogs and the nature of the UIR and DIBs.

Prevalence of small for gestational age (SGA) and short stature in children born SGA who qualify for growth hormone treatment at 3 years of age: Population-based study.

PubMed

Fujita, Kaori; Nagasaka, Miwako; Iwatani, Sota; Koda, Tsubasa; Kurokawa, Daisuke; Yamana, Keiji; Nishida, Kosuke; Taniguchi-Ikeda, Mariko; Uchino, Eiko; Shirai, Chika; Iijima, Kazumoto; Morioka, Ichiro

2016-05-01

To treat children born small for gestational age (SGA) with severe short stature, treatment with growth hormone (GH) has been approved in the USA, Europe, and Japan, but no population-based studies have reported their prevalence. The aims of this study were to investigate the prevalence of SGA and short stature in children born SGA who qualify for GH treatment at 3 years of age in a Japanese population. A population-based study was conducted in Kobe, Japan with 27 228 infants who were born between 2006 and 2008 and followed until 3 years of age. Prevalence of birthweight (BW) or birth length (BL) ≤ -2.0 standard deviation scores (SDS) for gestational age (GA; definition of SGA) was calculated. Short children born SGA who qualify for GH treatment at 3 years of age were estimated using the following criteria: BW and BL below the 10th percentile for GA, BW or BL ≤ -2.0 SDS for GA, and 2.5 SDS below the mean height for age. The prevalence of SGA was 3.5%. The estimated prevalence of short stature in children born SGA who met the criteria for GH treatment was 0.06%. The prevalence in infants born <34 weeks (0.39%) was significantly higher than that in infants born 34-41 weeks GA (0.05%, P = 0.02). The prevalence of SGA and short stature in children born SGA who qualify for GH treatment is approximately 1 of 30 infants and 1 of 1800 children, respectively. The risk is increased when children are born <34 weeks GA. © 2015 Japan Pediatric Society.

Scattering of electromagnetic waves from a half-space of randomly distributed discrete scatterers and polarized backscattering ratio law

NASA Technical Reports Server (NTRS)

Zhu, P. Y.

1991-01-01

The effective-medium approximation is applied to investigate scattering from a half-space of randomly and densely distributed discrete scatterers. Starting from vector wave equations, an approximation, called effective-medium Born approximation, a particular way, treating Green's functions, and special coordinates, of which the origin is set at the field point, are used to calculate the bistatic- and back-scatterings. An analytic solution of backscattering with closed form is obtained and it shows a depolarization effect. The theoretical results are in good agreement with the experimental measurements in the cases of snow, multi- and first-year sea-ice. The root product ratio of polarization to depolarization in backscattering is equal to 8; this result constitutes a law about polarized scattering phenomena in the nature.

Molecular spectroscopy and collisional excitation. [in astrophysics

NASA Technical Reports Server (NTRS)

Green, S.

1975-01-01

The paper examines the basic principles underlying the molecular transitions responsible for interstellar molecular spectra. The energy levels of molecules are discussed in detail with special attention given to the Born-Oppenheimer approximation, the electronic Hamiltonian, and the parameters of vibrational and rotational energy. The probabilities for radiative and collisional transitions are calculated. A brief review of techniques for molecular spectroscopy is presented along with methods used to determine collision cross sections on both an experimental and a theoretical basis.

Positron scattering from pyridine

NASA Astrophysics Data System (ADS)

Stevens, D.; Babij, T. J.; Machacek, J. R.; Buckman, S. J.; Brunger, M. J.; White, R. D.; García, G.; Blanco, F.; Ellis-Gibbings, L.; Sullivan, J. P.

2018-04-01

We present a range of cross section measurements for the low-energy scattering of positrons from pyridine, for incident positron energies of less than 20 eV, as well as the independent atom model with the screening corrected additivity rule including interference effects calculation, of positron scattering from pyridine, with dipole rotational excitations accounted for using the Born approximation. Comparisons are made between the experimental measurements and theoretical calculations. For the positronium formation cross section, we also compare with results from a recent empirical model. In general, quite good agreement is seen between the calculations and measurements although some discrepancies remain which may require further investigation. It is hoped that the present study will stimulate development of ab initio level theoretical methods to be applied to this important scattering system.

Location of multiparticle-multihole strength in 16N via the 3-particle transfer reaction 13C(α, p) 16N at 118 MeV

NASA Astrophysics Data System (ADS)

Andrews, P. R.; Shute, G. G.; Spicer, B. M.; Collins, S. F.; Officer, V. C.; Wastell, J. M.; Nann, H.; Devins, D. W.; LI, Qingli; Jones, W. P.; Olmer, C.; Bacher, A. D.; Emery, G. T.

1986-11-01

Differential cross sections were measured for the 13C(α, p) 16N reaction at Eα = 118 MeV for an excitation energy range up to 14.5 MeV. Zero-range distorted wave Born approximation (DWBA) calculations were performed using microscopic form factors. Spin-parity assignments are suggested for states at 11.21 MeV (6 -) and 11.81 MeV (7 -) on the basis of Bansal-French-Zamick weak coupling calculations and DWBA calculations. Arguments from 16O(e, e'), 16O(p, p') and the present experiment are given relating to the location of Jπ = 4 -, T = 1 strength in 16N.

Charmonium dissociation in collisions with ϕ mesons in hadronic matter

NASA Astrophysics Data System (ADS)

Ji, Shi-Tao; Xu, Xiao-Ming

2017-02-01

The ϕ-charmonium dissociation reactions in hadronic matter are studied. Unpolarised cross sections for , or , , , or , , or and are calculated in the Born approximation, in the quark-interchange mechanism and with a temperature-dependent quark potential. The potential leads to remarkable temperature dependence of the cross sections. With the cross sections and the ϕ distribution function we calculate the dissociation rates of the charmonia in interactions with the ϕ meson in hadronic matter. The dependence of the rates on temperature and charmonium momentum is relevant to the influence of ϕ mesons on charmonium suppression. Supported by National Natural Science Foundation of China (11175111)

Born Oppenheimer potential energy for interaction of antihydrogen with molecular hydrogen

NASA Astrophysics Data System (ADS)

Strasburger, Krzysztof

2005-09-01

Inelastic collisions with hydrogen molecules are claimed to be an important channel of antihydrogen (\\overlineH) losses (Armour and Zeman 1999 Int. J. Quantum Chem. 74 645). In the present work, interaction energies for the H_{2}\\--\\overlineH system in the ground state have been calculated within the Born-Oppenheimer approximation. The leptonic problem was solved variationally with the basis of explicitly correlated Gaussian functions. The geometry of H2 was fixed at equilibrium geometry and the \\overlineH atom approached the molecule from two directions—along or perpendicularly to the bond axis. Purely attractive potential energy curve has been obtained for the first nuclear configuration, while a local maximum (lower than the energy at infinite separation) has been found for the second one.

Born iterative reconstruction using perturbed-phase field estimates

PubMed Central

Astheimer, Jeffrey P.; Waag, Robert C.

2008-01-01

A method of image reconstruction from scattering measurements for use in ultrasonic imaging is presented. The method employs distorted-wave Born iteration but does not require using a forward-problem solver or solving large systems of equations. These calculations are avoided by limiting intermediate estimates of medium variations to smooth functions in which the propagated fields can be approximated by phase perturbations derived from variations in a geometric path along rays. The reconstruction itself is formed by a modification of the filtered-backpropagation formula that includes correction terms to account for propagation through an estimated background. Numerical studies that validate the method for parameter ranges of interest in medical applications are presented. The efficiency of this method offers the possibility of real-time imaging from scattering measurements. PMID:19062873

New approach to description of (d,xn) spectra at energies below 50 MeV in Monte Carlo simulation by intra-nuclear cascade code with Distorted Wave Born Approximation

NASA Astrophysics Data System (ADS)

Hashimoto, S.; Iwamoto, Y.; Sato, T.; Niita, K.; Boudard, A.; Cugnon, J.; David, J.-C.; Leray, S.; Mancusi, D.

2014-08-01

A new approach to describing neutron spectra of deuteron-induced reactions in the Monte Carlo simulation for particle transport has been developed by combining the Intra-Nuclear Cascade of Liège (INCL) and the Distorted Wave Born Approximation (DWBA) calculation. We incorporated this combined method into the Particle and Heavy Ion Transport code System (PHITS) and applied it to estimate (d,xn) spectra on natLi, 9Be, and natC targets at incident energies ranging from 10 to 40 MeV. Double differential cross sections obtained by INCL and DWBA successfully reproduced broad peaks and discrete peaks, respectively, at the same energies as those observed in experimental data. Furthermore, an excellent agreement was observed between experimental data and PHITS-derived results using the combined method in thick target neutron yields over a wide range of neutron emission angles in the reactions. We also applied the new method to estimate (d,xp) spectra in the reactions, and discussed the validity for the proton emission spectra.

Calculation of the age of the first infection for skin sores and scabies in five remote communities in northern Australia.

PubMed

Lydeamore, M J; Campbell, P T; Cuningham, W; Andrews, R M; Kearns, T; Clucas, D; Gundjirryirr Dhurrkay, R; Carapetis, J; Tong, S Y C; McCaw, J M; McVernon, J

2018-05-08

Prevalence of skin sores and scabies in remote Australian Aboriginal communities remains unacceptably high, with Group A Streptococcus (GAS) the dominant pathogen. We aim to better understand the drivers of GAS transmission using mathematical models. To estimate the force of infection, we quantified the age of first skin sores and scabies infection by pooling historical data from three studies conducted across five remote Aboriginal communities for children born between 2001 and 2005. We estimated the age of the first infection using the Kaplan-Meier estimator; parametric exponential mixture model; and Cox proportional hazards. For skin sores, the mean age of the first infection was approximately 10 months and the median was 7 months, with some heterogeneity in median observed by the community. For scabies, the mean age of the first infection was approximately 9 months and the median was 8 months, with significant heterogeneity by the community and an enhanced risk for children born between October and December. The young age of the first infection with skin sores and scabies reflects the high disease burden in these communities.

Relativistic corrections to the ground state of H2 calculated without using the Born-Oppenheimer approximation

NASA Astrophysics Data System (ADS)

Wang, L. M.; Yan, Z.-C.

2018-06-01

The Schrödinger equation for the ground state of the hydrogen molecule H2 is solved by applying the Rayleigh-Ritz variational method in Hylleraas coordinates without using the Born-Oppenheimer approximation. The nonrelativistic energy eigenvalue is converged to -1.164 025 030 880 (7 ) atomic units. The leading-order relativistic corrections, including the mass-velocity, Darwin, orbit-orbit, spin-spin, and relativistic recoil terms, are evaluated perturbatively. Together with the higher-order relativistic and quantum electrodynamic corrections obtained by Puchalski et al. [Phys. Rev. Lett. 117, 263002 (2016), 10.1103/PhysRevLett.117.263002], we determine the dissociation energy of the hydrogen molecule, D0=36 118.069 71 (33 ) cm-1 , which agrees with the two recent experimental results of Liu et al. [J. Chem. Phys. 130, 174306 (2009), 10.1063/1.3120443], 36 118.069 62 (37 ) cm-1 , and Altmann et al. [Phys. Rev. Lett. 120, 043204 (2018), 10.1103/PhysRevLett.120.043204], 36 118.069 45 (31 ) cm-1 .

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Radiative transfer theory for active remote sensing of a layer of small ellipsoidal scatterers. [of vegetation

NASA Technical Reports Server (NTRS)

Tsang, L.; Kubacsi, M. C.; Kong, J. A.

1981-01-01

The radiative transfer theory is applied within the Rayleigh approximation to calculate the backscattering cross section of a layer of randomly positioned and oriented small ellipsoids. The orientation of the ellipsoids is characterized by a probability density function of the Eulerian angles of rotation. The radiative transfer equations are solved by an iterative approach to first order in albedo. In the half space limit the results are identical to those obtained via the approach of Foldy's and distorted Born approximation. Numerical results of the theory are illustrated using parameters encountered in active remote sensing of vegetation layers. A distinctive characteristic is the strong depolarization shown by vertically aligned leaves.

Immigration, race/ethnicity, and social and economic factors as predictors of breastfeeding initiation.

PubMed

Celi, Ann C; Rich-Edwards, Janet W; Richardson, Marcie K; Kleinman, Ken P; Gillman, Matthew W

2005-03-01

To determine the impact of immigration status as well as race/ethnicity and social and economic factors on breastfeeding initiation. Cohort. Multisite group practice in eastern Massachusetts. One thousand eight hundred twenty-nine pregnant women prospectively followed up in Project Viva. Whether the participant breastfed her infant. The overall breastfeeding initiation rate was 83%. In multivariate models that included race/ethnicity and social, economic, and demographic factors, foreign-born women were more likely to initiate breastfeeding than US-born women (odds ratio [OR], 3.2 [95% confidence interval (CI), 2.0-5.2]). In models stratified by both race/ethnicity and immigration status, and further adjusted for whether the mother herself was breastfed as an infant and the mother's parents' immigration status, US-born and foreign-born black and Hispanic women initiated breastfeeding at rates at least as high as US-born white women (US-born black vs US-born white women, OR, 1.2 [95% CI, 0.8-1.9], US-born Hispanic vs US-born white women, OR, 1.1 [95% CI, 0.6-1.9], foreign-born black vs US-born white women, OR, 2.6 [95% CI, 1.1-6.0], and foreign-born Hispanic vs US-born white women, OR, 1.8 [95% CI, 0.7-4.8]). Calculations of predicted prevalences showed that, for example, the 2.6-fold increase in odds for the foreign-born black vs US-born white women translated to an increase in probability of approximately 1.4. Higher maternal education and household income also predicted higher initiation rates. Immigration status was strongly associated with increased breastfeeding initiation in this cohort, implying that cultural factors are important in the decision to breastfeed. Immigrants of all races/ethnicities initiated breastfeeding more often than their US-born counterparts. In addition, US-born minority groups initiated breastfeeding at rates at least as high as their white counterparts, likely due in part to high levels of education and income as well as to access to a medical care system that explicitly supports breastfeeding.

Angular dependence of Raman scattering selection rules for long-wavelength optical phonons in short-period GaAs/AlAs superlattices

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

Volodin, V. A., E-mail: volodin@isp.nsc.ru; Sachkov, V. A.; Sinyukov, M. P.

2016-07-15

The angular dependence of Raman scattering selection rules for optical phonons in short-period (001) GaAs/AlAs superlattices is calculated and experimentally studied. Experiments are performed using a micro-Raman setup, in the scattering geometry with the wavevectors of the incident and scattered light lying in the plane of superlattices (so-called in-plane geometry). Phonon frequencies are calculated using the Born model taking the Coulomb interaction into account in the rigid-ion approximation. Raman scattering spectra are calculated in the framework of the deformation potential and electro-optical mechanisms. Calculations show an angular dependence of the selection rules for optical phonons with different directions of themore » wavevectors. Drastic differences in the selection rules are found for experimental and calculated spectra. Presumably, these differences are due to the Fröhlich mechanism in Raman scattering for short-period superlattices.« less

An integrated model to simulate the scattering of ultrasounds by inclusions in steels.

PubMed

Darmon, Michel; Calmon, Pierre; Bèle, Bertrand

2004-04-01

We present a study performed to model and predict the ultrasonic response of alumina inclusions in steels. The Born and the extended quasistatic approximations have been applied and modified to improve their accuracy in the framework of this application. The modified Born approximation, called "doubly distorted wave (D(2)W) Born approximation" allowing to deal with various inclusion shapes, has been selected to be implemented in the CIVA software. The model reliability has been evaluated by comparison with Ying and Truell's exact analytical solution. In parallel, measurements have been carried out upon both natural and artificial alumina inclusions.

Two-proton transfer reactions on even Ni and Zn isotopes

NASA Astrophysics Data System (ADS)

Boucenna, A.; Kraus, L.; Linck, I.; Chan, Tsan Ung

1990-10-01

New levels strongly excited by 112-MeV 12C ions on even Ni and Zn isotopes are Jπ assigned on kinematical and geometrical arguments, crude shell-model calculations, and distorted-wave Born approximation angular-distribution analysis. These tentative assignments are supported by the Bansal-French model. Because of the contribution of additional collective effects, the two-proton transfer reaction spectra are less selectively fed than those obtained with the analogous two-neutron transfer reactions induced on the same targets in a similar energy range.

Validity of the Born approximation for beyond Gaussian weak lensing observables

DOE PAGES

Petri, Andrea; Haiman, Zoltan; May, Morgan

2017-06-06

Accurate forward modeling of weak lensing (WL) observables from cosmological parameters is necessary for upcoming galaxy surveys. Because WL probes structures in the nonlinear regime, analytical forward modeling is very challenging, if not impossible. Numerical simulations of WL features rely on ray tracing through the outputs of N-body simulations, which requires knowledge of the gravitational potential and accurate solvers for light ray trajectories. A less accurate procedure, based on the Born approximation, only requires knowledge of the density field, and can be implemented more efficiently and at a lower computational cost. In this work, we use simulations to show thatmore » deviations of the Born-approximated convergence power spectrum, skewness and kurtosis from their fully ray-traced counterparts are consistent with the smallest nontrivial O(Φ 3) post-Born corrections (so-called geodesic and lens-lens terms). Our results imply a cancellation among the larger O(Φ 4) (and higher order) terms, consistent with previous analytic work. We also find that cosmological parameter bias induced by the Born-approximated power spectrum is negligible even for a LSST-like survey, once galaxy shape noise is considered. When considering higher order statistics such as the κ skewness and kurtosis, however, we find significant bias of up to 2.5σ. Using the LensTools software suite, we show that the Born approximation saves a factor of 4 in computing time with respect to the full ray tracing in reconstructing the convergence.« less

Validity of the Born approximation for beyond Gaussian weak lensing observables

NASA Astrophysics Data System (ADS)

Petri, Andrea; Haiman, Zoltán; May, Morgan

2017-06-01

Accurate forward modeling of weak lensing (WL) observables from cosmological parameters is necessary for upcoming galaxy surveys. Because WL probes structures in the nonlinear regime, analytical forward modeling is very challenging, if not impossible. Numerical simulations of WL features rely on ray tracing through the outputs of N -body simulations, which requires knowledge of the gravitational potential and accurate solvers for light ray trajectories. A less accurate procedure, based on the Born approximation, only requires knowledge of the density field, and can be implemented more efficiently and at a lower computational cost. In this work, we use simulations to show that deviations of the Born-approximated convergence power spectrum, skewness and kurtosis from their fully ray-traced counterparts are consistent with the smallest nontrivial O (Φ3) post-Born corrections (so-called geodesic and lens-lens terms). Our results imply a cancellation among the larger O (Φ4) (and higher order) terms, consistent with previous analytic work. We also find that cosmological parameter bias induced by the Born-approximated power spectrum is negligible even for a LSST-like survey, once galaxy shape noise is considered. When considering higher order statistics such as the κ skewness and kurtosis, however, we find significant bias of up to 2.5 σ . Using the LensTools software suite, we show that the Born approximation saves a factor of 4 in computing time with respect to the full ray tracing in reconstructing the convergence.

A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

NASA Astrophysics Data System (ADS)

Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

2001-04-01

The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of the bending motion during the HCN/CNH isomerization, computed with the HADA and the exact wave function.

Technique for evaluation of the strong potential Born approximation for electron capture

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

Sil, N.C.; McGuire, J.H.

1985-04-01

A technique is presented for evaluating differential cross sections in the strong potential Born (SPB) approximation. Our final expression is expressed as a finite sum of one-dimensional integrals, expressible as a finite sum of derivatives of hypergeometric functions.

Polarized light scattering as a probe for changes in chromosome structure

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

Shapiro, Daniel Benjamin

1993-10-01

Measurements and calculations of polarized light scattering are applied to chromosomes. Calculations of the Mueller matrix, which completely describes how the polarization state of light is altered upon scattering, are developed for helical structures related to that of chromosomes. Measurements of the Mueller matrix are presented for octopus sperm heads, and dinoflagellates. Comparisons of theory and experiment are made. A working theory of polarized light scattering from helices is developed. The use of the first Born approximation vs the coupled dipole approximation are investigated. A comparison of continuous, calculated in this work, and discrete models is also discussed. By comparingmore » light scattering measurements with theoretical predictions the average orientation of DNA in an octopus sperm head is determined. Calculations are made for the Mueller matrix of DNA plectonemic helices at UV, visible and X-ray wavelengths. Finally evidence is presented that the chromosomes of dinoflagellates are responsible for observed differential scattering of circularly-polarized light. This differential scattering is found to vary in a manner that is possibly correlated to the cell cycle of the dinoflagellates. It is concluded that by properly choosing the wavelength probe polarized light scattering can provide a useful tool to study chromosome structure.« less

Direct Measurement of Wave Kernels in Time-Distance Helioseismology

NASA Technical Reports Server (NTRS)

Duvall, T. L., Jr.

2006-01-01

Solar f-mode waves are surface-gravity waves which propagate horizontally in a thin layer near the photosphere with a dispersion relation approximately that of deep water waves. At the power maximum near 3 mHz, the wavelength of 5 Mm is large enough for various wave scattering properties to be observable. Gizon and Birch (2002,ApJ,571,966)h ave calculated kernels, in the Born approximation, for the sensitivity of wave travel times to local changes in damping rate and source strength. In this work, using isolated small magnetic features as approximate point-sourc'e scatterers, such a kernel has been measured. The observed kernel contains similar features to a theoretical damping kernel but not for a source kernel. A full understanding of the effect of small magnetic features on the waves will require more detailed modeling.

Variationally consistent approximation scheme for charge transfer

NASA Technical Reports Server (NTRS)

Halpern, A. M.

1978-01-01

The author has developed a technique for testing various charge-transfer approximation schemes for consistency with the requirements of the Kohn variational principle for the amplitude to guarantee that the amplitude is correct to second order in the scattering wave functions. Applied to Born-type approximations for charge transfer it allows the selection of particular groups of first-, second-, and higher-Born-type terms that obey the consistency requirement, and hence yield more reliable approximation to the amplitude.

Born-Oppenheimer approximation in an effective field theory language

NASA Astrophysics Data System (ADS)

Brambilla, Nora; Krein, Gastão; Tarrús Castellà, Jaume; Vairo, Antonio

2018-01-01

The Born-Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar physical picture can be used to describe QCD states containing heavy quarks as well as light-quarks or gluonic excitations. In this work, we derive the Born-Oppenheimer approximation for QED molecular systems in an effective field theory framework by sequentially integrating out degrees of freedom living at energies above the typical energy scale where the dynamics of the heavy degrees of freedom occurs. In particular, we compute the matching coefficients of the effective field theory for the case of the H2+ diatomic molecule that are relevant to compute its spectrum up to O (m α5). Ultrasoft photon loops contribute at this order, being ultimately responsible for the molecular Lamb shift. In the effective field theory the scaling of all the operators is homogeneous, which facilitates the determination of all the relevant contributions, an observation that may become useful for high-precision calculations. Using the above case as a guidance, we construct under some conditions an effective field theory for QCD states formed by a color-octet heavy quark-antiquark pair bound with a color-octet light-quark pair or excited gluonic state, highlighting the similarities and differences between the QED and QCD systems. Assuming that the multipole expansion is applicable, we construct the heavy-quark potential up to next-to-leading order in the multipole expansion in terms of nonperturbative matching coefficients to be obtained from lattice QCD.

Calculation of fully differential cross sections for the near threshold double ionization of helium atoms

NASA Astrophysics Data System (ADS)

Singh, Prithvi; Purohit, Ghanshyam; Dorn, Alexander; Ren, Xueguang; Patidar, Vinod

2016-01-01

Fully differential cross sectional (FDCS) results are reported for the electron-impact double ionization of helium atoms at 5 and 27 eV excess energy. The present attempt to calculate the FDCS in the second Born approximation and treating the postcollision interaction is helpful to analyze the measurements of Ren et al (2008 Phys. Rev. Lett. 101 093201) and Durr et al (2007 Phys. Rev. Lett. 98 193201). The second-order processes and postcollision interaction have been found to be significant in describing the trends of the FDCS. More theoretical effort is required to describe the collision dynamics of electron-impact double ionization of helium atoms at near threshold.

Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X 1Σ+) → CO2(tilde X{}^1Σ _g^ +)

NASA Astrophysics Data System (ADS)

Jasper, Ahren W.; Dawes, Richard

2013-10-01

The lowest-energy singlet (1 1A') and two lowest-energy triplet (1 3A' and 1 3A″) electronic states of CO2 are characterized using dynamically weighted multireference configuration interaction (dw-MRCI+Q) electronic structure theory calculations extrapolated to the complete basis set (CBS) limit. Global analytic representations of the dw-MRCI+Q/CBS singlet and triplet surfaces and of their CASSCF/aug-cc-pVQZ spin-orbit coupling surfaces are obtained via the interpolated moving least squares (IMLS) semiautomated surface fitting method. The spin-forbidden kinetics of the title reaction is calculated using the coupled IMLS surfaces and coherent switches with decay of mixing non-Born-Oppenheimer molecular dynamics. The calculated spin-forbidden association rate coefficient (corresponding to the high pressure limit of the rate coefficient) is 7-35 times larger at 1000-5000 K than the rate coefficient used in many detailed chemical models of combustion. A dynamical analysis of the multistate trajectories is presented. The trajectory calculations reveal direct (nonstatistical) and indirect (statistical) spin-forbidden reaction mechanisms and may be used to test the suitability of transition-state-theory-like statistical methods for spin-forbidden kinetics. Specifically, we consider the appropriateness of the "double passage" approximation, of assuming statistical distributions of seam crossings, and of applications of the unified statistical model for spin-forbidden reactions.

On the Mass of Atoms in Molecules: Beyond the Born-Oppenheimer Approximation

NASA Astrophysics Data System (ADS)

Scherrer, Arne; Agostini, Federica; Sebastiani, Daniel; Gross, E. K. U.; Vuilleumier, Rodolphe

2017-07-01

Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the Born-Oppenheimer picture does not account for the inertia of the electrons, and only bare nuclear masses are considered. Nowadays, experimental accuracy challenges the theoretical predictions of rotational and vibrational spectra and requires the participation of electrons in the internal motion of the molecule. More than 80 years after the original work of Born and Oppenheimer, this issue has still not been solved, in general. Here, we present a theoretical and numerical framework to address this problem in a general and rigorous way. Starting from the exact factorization of the electron-nuclear wave function, we include electronic effects beyond the Born-Oppenheimer regime in a perturbative way via position-dependent corrections to the bare nuclear masses. This maintains an adiabaticlike point of view: The nuclear degrees of freedom feel the presence of the electrons via a single potential energy surface, whereas the inertia of electrons is accounted for and the total mass of the system is recovered. This constitutes a general framework for describing the mass acquired by slow degrees of freedom due to the inertia of light, bounded particles; thus, it is applicable not only in electron-nuclear systems but in light-heavy nuclei or ions as well. We illustrate this idea with a model of proton transfer, where the light particle is the proton and the heavy particles are the oxygen atoms to which the proton is bounded. Inclusion of the light-particle inertia allows us to gain orders of magnitude in accuracy. The electron-nuclear perspective is adopted, instead, to calculate position-dependent mass corrections using density functional theory for a few polyatomic molecules at their equilibrium geometry. These data can serve as input for the computation of high-precision molecular spectra.

Non-Born-Oppenheimer self-consistent field calculations with cubic scaling

NASA Astrophysics Data System (ADS)

Moncada, Félix; Posada, Edwin; Flores-Moreno, Roberto; Reyes, Andrés

2012-05-01

An efficient nuclear molecular orbital methodology is presented. This approach combines an auxiliary density functional theory for electrons (ADFT) and a localized Hartree product (LHP) representation for the nuclear wave function. A series of test calculations conducted on small molecules exposed that energy and geometry errors introduced by the use of ADFT and LHP approximations are small and comparable to those obtained by the use of electronic ADFT. In addition, sample calculations performed on (HF)n chains disclosed that the combined ADFT/LHP approach scales cubically with system size (n) as opposed to the quartic scaling of Hartree-Fock/LHP or DFT/LHP methods. Even for medium size molecules the improved scaling of the ADFT/LHP approach resulted in speedups of at least 5x with respect to Hartree-Fock/LHP calculations. The ADFT/LHP method opens up the possibility of studying nuclear quantum effects on large size systems that otherwise would be impractical.

Bound and continuum energy distributions of nuclear fragments resulting from tunneling ionization of molecules

NASA Astrophysics Data System (ADS)

Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

2018-03-01

We present the theory of tunneling ionization of molecules with both electronic and nuclear motion treated quantum mechanically. The theory provides partial rates for ionization into the different final states of the molecular ion, including both bound vibrational and dissociative channels. The exact results obtained for a one-dimensional model of H2 and D2 are compared with two approximate approaches, the weak-field asymptotic theory and the Born-Oppenheimer approximation. The validity ranges and compatibility of the approaches are identified formally and illustrated by the calculations. The results quantify that at typical field strengths considered in strong-field physics, it is several orders of magnitude more likely to ionize into bound vibrational ionic channels than into the dissociative channel.

L-shell x-ray production cross sections of Ni, Cu, Ge, As, Rb, Sr, Y, Zr, and Pd by (0. 25--2. 5)-MeV protons

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

Duggan, J.L.; Kocur, P.M.; Price, J.L.

1985-10-01

L-shell x-ray production cross sections by /sub 1//sup 1/H/sup +/ ions are reported. The data are compared to the first Born approximation (plane-wave Born approximation for direct ionization and Oppenheimer-Brinkman-Kramers approximation for electron capture) and to the ECPSSR (energy-loss and Coulomb-deflection effects, perturbed stationary-state approximation with relativistic correction) theory. The energy of the protons ranged from 0.25 to 2.5 MeV in steps of 0.25 MeV. The targets used in these measurements were /sub 28/Ni, /sub 29/Cu, /sub 32/Ge, /sub 33/As, /sub 37/Rb, /sub 38/Sr, /sub 39/Y, /sub 40/Zr, and /sub 46/Pd. The first Born theory generally agrees with the datamore » found in the literature at high energies and overpredicts them below 1.5 MeV. The ECPSSR predictions are in better agreement with experimental cross sections. At 0.25 MeV our data, however, are underestimated by this theory and tend to agree with the first Born approximation.« less

The influence of cross-order terms in interface mobilities for structure-borne sound source characterization

NASA Astrophysics Data System (ADS)

Bonhoff, H. A.; Petersson, B. A. T.

2010-08-01

For the characterization of structure-borne sound sources with multi-point or continuous interfaces, substantial simplifications and physical insight can be obtained by incorporating the concept of interface mobilities. The applicability of interface mobilities, however, relies upon the admissibility of neglecting the so-called cross-order terms. Hence, the objective of the present paper is to clarify the importance and significance of cross-order terms for the characterization of vibrational sources. From previous studies, four conditions have been identified for which the cross-order terms can become more influential. Such are non-circular interface geometries, structures with distinctively differing transfer paths as well as a suppression of the zero-order motion and cases where the contact forces are either in phase or out of phase. In a theoretical study, the former four conditions are investigated regarding the frequency range and magnitude of a possible strengthening of the cross-order terms. For an experimental analysis, two source-receiver installations are selected, suitably designed to obtain strong cross-order terms. The transmitted power and the source descriptors are predicted by the approximations of the interface mobility approach and compared with the complete calculations. Neglecting the cross-order terms can result in large misinterpretations at certain frequencies. On average, however, the cross-order terms are found to be insignificant and can be neglected with good approximation. The general applicability of interface mobilities for structure-borne sound source characterization and the description of the transmission process thereby is confirmed.

Role of the 3He optical model potential ambiguity in the distorted-wave Born approximation description of the 58Ni(3He, d)59Cu reaction at 130 MeV incident energy

NASA Astrophysics Data System (ADS)

Djaloeis, A.; Alderliesten, C.; Bojowald, J.; Mayer-Böricke, C.; Oelert, W.; Turek, P.

1983-04-01

Angular distributions of 58Ni(3He, d)59Cu transitions leading to the (0.0 MeV, 32-), (0.91 MeV, 52-), and (3.04 MeV, 92+) states in 59Cu have been measured at an incident energy of 130 MeV. The experimental data have been used to study mainly the role of the 3He optical model potential ambiguity in the distorted-wave Born approximation description of the reaction. Satisfactory fits to the data are obtained using a deep helion potential in standard local zero-range calculations. For a shallow 3He potential a comparable description can be achieved if the depth of the real part of the deuteron optical potential is reduced considerably, and nonlocality as well as finite-range corrections are taken into account. Under these conditions, the use of a 3He potential constructed according to the Johnson-Soper prescription yields similar results. NUCLEAR REACTIONS 58Ni (3He, d)59Cu, E=130 MeV; measured dσ(θ)dΩ. Enriched target; DWBA analysis; discussed reaction mechanism.

Estimating the Gibbs energy of hydration from molecular dynamics trajectories obtained by integral equations of the theory of liquids in the RISM approximation

NASA Astrophysics Data System (ADS)

Tikhonov, D. A.; Sobolev, E. V.

2011-04-01

A method of integral equations of the theory of liquids in the reference interaction site model (RISM) approximation is used to estimate the Gibbs energy averaged over equilibrium trajectories computed by molecular mechanics. Peptide oxytocin is selected as the object of interest. The Gibbs energy is calculated using all chemical potential formulas introduced in the RISM approach for the excess chemical potential of solvation and is compared with estimates by the generalized Born model. Some formulas are shown to give the wrong sign of Gibbs energy changes when peptide passes from the gas phase into water environment; the other formulas give overestimated Gibbs energy changes with the right sign. Note that allowance for the repulsive correction in the approximate analytical expressions for the Gibbs energy derived by thermodynamic perturbation theory is not a remedy.

Experimental and theoretical triple differential cross sections for electron-impact ionization of Ar (3p) for equal energy final state electrons

NASA Astrophysics Data System (ADS)

Amami, Sadek; Ozer, Zehra N.; Dogan, Mevlut; Yavuz, Murat; Varol, Onur; Madison, Don

2016-09-01

There have been several studies of electron-impact ionization of inert gases for asymmetric final state energy sharing and normally one electron has an energy significantly higher than the other. However, there have been relatively few studies examining equal energy final state electrons. Here we report experimental and theoretical triple differential cross sections for electron impact ionization of Ar (3p) for equal energy sharing of the outgoing electrons. Previous experimental results combined with some new measurements are compared with distorted wave born approximation (DWBA) results, DWBA results using the Ward-Macek (WM) approximation for the post collision interaction (PCI), and three-body distorted wave (3DW) which includes PCI without approximation. The results show that it is crucially important to include PCI in the calculation particularly for lower energies and that the WM approximation is valid only for high energies. The 3DW, on the other hand, is in reasonably good agreement with data down to fairly low energies.

Relativistic Atomic Data for Lines in Ge-Like Sm and Eu Ions

NASA Astrophysics Data System (ADS)

Nagy, O.; El Sayed, Fatma

2012-11-01

Energies, wavelengths, transition probabilities, and oscillator strengths have been calculated for the 4s24p2 - 4s4p3, 4s24p2 - 4s24p4d and 4s4p3 - 4p4 allowed transitions in heavy Ge-like Sm and Eu ions. The fully relativistic Multiconfiguration Dirac-Fock (MCDF) method taking into account both the correlations within the n = 4 complex and the quantum electrodynamic (QED) effects have been used in the calculations. MCDFGME code is used to calculate electron impact excitation cross sections for the 4s24p2 - 4s4p3, and 4s24p2 - 4s24p4d transitions with plane-wave Born approximation. The results of SmXXXI and Eu XXXII are compared with HFR method results.

Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.

PubMed

Mustroph, Heinz

2016-09-05

The concept of a potential-energy surface (PES) is central to our understanding of spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in connection with the basic approximations is variously, and somewhat confusingly, represented with such phrases as "adiabatic", "Born-Oppenheimer", or "Born-Oppenheimer adiabatic" approximation. Concerning the closely relevant and important Franck-Condon principle (FCP), the IUPAC definition differentiates between a classical and quantum mechanical formulation. Consequently, in many publications we find terms such as "Franck-Condon (excited) state", or a vertical transition to the "Franck-Condon point" with the "Franck-Condon geometry" that relaxes to the excited-state equilibrium geometry. The Born-Oppenheimer approximation and the "classical" model of the Franck-Condon principle are typical examples of misused terms and lax interpretations of the original theories. In this essay, we revisit the original publications of pioneers of the PES concept and the FCP to help stimulate a lively discussion and clearer thinking around these important concepts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Accurate multireference calculations of the electronic structure of TiF 2 and TiCl 2

NASA Astrophysics Data System (ADS)

Vogel, M.; Wenzel, W.

2005-09-01

We report a systematic study of the electronic structure of two members of the transition metal dihalide family, TiF 2 and TiCl 2. Using the configuration interaction method in large basis sets we investigated the lowest 15 states of TiF 2 and TiCl 2. We report bond lengths, frequencies and dissociation energies of both molecules. For TiF 2 we found a near degeneracy of the ground and the first excited state with a possible breakdown of the Born-Oppenheimer approximation.

Zr-92(d,p)Zr-93 and Zr-92(d,t)Zr-91

NASA Technical Reports Server (NTRS)

Baron, N.; Fink, C. L.; Christensen, P. R.; Nickels, J.; Torsteinsen, T.

1972-01-01

The structures of Zr-93 and Zr-91 were studied by the stripping reaction Zr-92(d,p)Zr-93 and the pick-up reaction Zr-92(d,t)Zr-91 using 13 MeV incident deuterons. The reaction product particles were detected by counter telescope. Typical spectra from the reactions were analyzed by a nonlinear least squares peak fitting program which included a background search. Spin and parity assignments to observed excited levels were made by comparing experimental angular distributions with distorted wave Born approximation calculations.

Two-proton transfer reactions on even Ni and Zn isotopes

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

Boucenna, A.; Kraus, L.; Linck, I.

New levels strongly excited by 112-MeV {sup 12}C ions on even Ni and Zn isotopes are {ital J}{sup {pi}} assigned on kinematical and geometrical arguments, crude shell-model calculations, and distorted-wave Born approximation angular-distribution analysis. These tentative assignments are supported by the Bansal-French model. Because of the contribution of additional collective effects, the two-proton transfer reaction spectra are less selectively fed than those obtained with the analogous two-neutron transfer reactions induced on the same targets in a similar energy range.

Active microwave remote sensing of an anisotropic random medium layer

NASA Technical Reports Server (NTRS)

Lee, J. K.; Kong, J. A.

1985-01-01

A two-layer anisotropic random medium model has been developed to study the active remote sensing of the earth. The dyadic Green's function for a two-layer anisotropic medium is developed and used in conjunction with the first-order Born approximation to calculate the backscattering coefficients. It is shown that strong cross-polarization occurs in the single scattering process and is indispensable in the interpretation of radar measurements of sea ice at different frequencies, polarizations, and viewing angles. The effects of anisotropy on the angular responses of backscattering coefficients are also illustrated.

Angular Distribution in the Processes of Stripping of a Neutron from Be$sup 9$ at Low Energies; DISTRIBUICAO ANGULAR EM PROCESSOS DE REMOCAO DE UM NEUTRON DO Be$sup 9$ A BAIXAS ENERGIAS

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

de Pinho Filho, A.G.

1958-01-01

The use of a two-body model for Be/sup 9/ permits, within the Born approximation, a complete calculation of the differential cross sections for the reactions Be/sup 9/(p,d) and Be/sup 9/(d,t). The reactions are considered as pick-up'' processes, and the influence of the Coulomb field in the angular distribution is not considered. The results are compared with experimental data. (auth)

Ultracold collisions between spin-orbit-coupled dipoles: General formalism and universality

NASA Astrophysics Data System (ADS)

Wang, Jia; Hougaard, Christiaan R.; Mulkerin, Brendan C.; Liu, Xia-Ji

2018-04-01

A theoretical study of the low-energy scattering properties of two aligned identical bosonic and fermionic dipoles in the presence of isotropic spin-orbit coupling is presented. A general treatment of particles with arbitrary (pseudo)spin is given in the framework of multichannel scattering. At ultracold temperatures and away from shape resonances or closed-channel dominated resonances, the cross section can be well described within the Born approximation to within corrections due to the s -wave scattering. We compare our findings with numerical calculations and find excellent agreement.

A rigorous approach to the formulation of extended Born-Oppenheimer equation for a three-state system

NASA Astrophysics Data System (ADS)

Sarkar, Biplab; Adhikari, Satrajit

If a coupled three-state electronic manifold forms a sub-Hilbert space, it is possible to express the non-adiabatic coupling (NAC) elements in terms of adiabatic-diabatic transformation (ADT) angles. Consequently, we demonstrate: (a) Those explicit forms of the NAC terms satisfy the Curl conditions with non-zero Divergences; (b) The formulation of extended Born-Oppenheimer (EBO) equation for any three-state BO system is possible only when there exists coordinate independent ratio of the gradients for each pair of ADT angles leading to zero Curls at and around the conical intersection(s). With these analytic advancements, we formulate a rigorous EBO equation and explore its validity as well as necessity with respect to the approximate one (Sarkar and Adhikari, J Chem Phys 2006, 124, 074101) by performing numerical calculations on two different models constructed with different chosen forms of the NAC elements.

Agreement of Experiment and Theory on the Single Ionization of Helium by Fast Proton Impact.

PubMed

Gassert, H; Chuluunbaatar, O; Waitz, M; Trinter, F; Kim, H-K; Bauer, T; Laucke, A; Müller, Ch; Voigtsberger, J; Weller, M; Rist, J; Pitzer, M; Zeller, S; Jahnke, T; Schmidt, L Ph H; Williams, J B; Zaytsev, S A; Bulychev, A A; Kouzakov, K A; Schmidt-Böcking, H; Dörner, R; Popov, Yu V; Schöffler, M S

2016-02-19

Even though the study of ion-atom collisions is a mature field of atomic physics, large discrepancies between experiment and theoretical calculations are still common. Here we present experimental results with high momentum resolution on the single ionization of helium induced by 1-MeV protons, and we compare these to theoretical calculations. The overall agreement is strikingly good, and even the first Born approximation yields good agreement between theory and experiment. This has been expected for several decades, but so far has not been accomplished. The influence of projectile coherence effects on the measured data is briefly discussed in terms of an ongoing dispute on the existence of nodal structures in the electron angular emission distributions.

Elastic, inelastic, and 1 n transfer cross sections for the 10B+120Sn reaction

NASA Astrophysics Data System (ADS)

Gasques, L. R.; Freitas, A. S.; Chamon, L. C.; Oliveira, J. R. B.; Medina, N. H.; Scarduelli, V.; Rossi, E. S.; Alvarez, M. A. G.; Zagatto, V. A. B.; Lubian, J.; Nobre, G. P. A.; Padron, I.; Carlson, B. V.

2018-03-01

The 10B+120Sn reaction has been investigated at ELab=37.5 MeV. The cross sections for different channels, such as the elastic scattering, the excitation of the 2+ and 3-120Sn states, the excitation of the 1+ state of 10B, and the 1 n pick-up transfer, have been measured. One-step distorted-wave Born approximation and coupled-reaction-channels calculations have been performed in the context of the double-folding São Paulo potential. The effect of coupling the inelastic and transfer states on the angular distributions is discussed in the paper. In general, the theoretical calculations within the coupled-reaction-channels formalism yield a satisfactory agreement with the corresponding experimental angular distributions.

Effects of dynamical screening on single ionization of potassium by electron impact in doubly symmetric geometry

NASA Astrophysics Data System (ADS)

Sun, S. Y.; Jia, X. F.; Miao, X. Y.; Zhang, J. F.

2014-03-01

The dynamically screened three-Coulomb-wave (DS3C) method is applied to study the single ionization of potassium by electron impact. Triple differential cross-sections (TDCS) are calculated in doubly symmetric geometry at excess energies of 6, 10, 15, 20, 30, 40, 50 and 60 eV. Comparisons are made with recent experimental data and theoretical predictions from a three-Coulomb-wave (3C) and distorted-wave Born approximation (DWBA). The DS3C method is able to reproduce most of the trend of experimental data and in good agreement with DWBA results. It is shown that the DS3C calculation provides much better shape and relative magnitude agreement with experiment.

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model

PubMed Central

Sharma, Ity; Kaminski, George A.

2012-01-01

We have computed pKa values for eleven substituted phenol compounds using the continuum Fuzzy-Border (FB) solvation model. Hydration energies for 40 other compounds, including alkanes, alkenes, alkynes, ketones, amines, alcohols, ethers, aromatics, amides, heterocycles, thiols, sulfides and acids have been calculated. The overall average unsigned error in the calculated acidity constant values was equal to 0.41 pH units and the average error in the solvation energies was 0.076 kcal/mol. We have also reproduced pKa values of propanoic and butanoic acids within ca. 0.1 pH units from the experimental values by fitting the solvation parameters for carboxylate ion carbon and oxygen atoms. The FB model combines two distinguishing features. First, it limits the amount of noise which is common in numerical treatment of continuum solvation models by using fixed-position grid points. Second, it employs either second- or first-order approximation for the solvent polarization, depending on a particular implementation. These approximations are similar to those used for solute and explicit solvent fast polarization treatment which we developed previously. This article describes results of employing the first-order technique. This approximation places the presented methodology between the Generalized Born and Poisson-Boltzmann continuum solvation models with respect to their accuracy of reproducing the many-body effects in modeling a continuum solvent. PMID:22815192

Microwave imaging by three-dimensional Born linearization of electromagnetic scattering

NASA Astrophysics Data System (ADS)

Caorsi, S.; Gragnani, G. L.; Pastorino, M.

1990-11-01

An approach to microwave imaging is proposed that uses a three-dimensional vectorial form of the Born approximation to linearize the equation of electromagnetic scattering. The inverse scattering problem is numerically solved for three-dimensional geometries by means of the moment method. A pseudoinversion algorithm is adopted to overcome ill conditioning. Results show that the method is well suited for qualitative imaging purposes, while its capability for exactly reconstructing the complex dielectric permittivity is affected by the limitations inherent in the Born approximation and in ill conditioning.

On the mathematical treatment of the Born-Oppenheimer approximation

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

Jecko, Thierry, E-mail: thierry.jecko@u-cergy.fr

2014-05-15

Motivated by the paper by Sutcliffe and Woolley [“On the quantum theory of molecules,” J. Chem. Phys. 137, 22A544 (2012)], we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for molecular bound states, in scattering theory, in resonance theory, and for short time evolution, we give an overview of some rigorous results obtained up to now. We also point out the main difficulties mathematicians are trying to overcome and speculate on further developments. The mathematical approach does not fit exactly to the common usemore » of the approximation in Physics and Chemistry. We criticize the latter and comment on the differences, contributing in this way to the discussion on the Born-Oppenheimer approximation initiated by Sutcliffe and Woolley. The paper neither contains mathematical statements nor proofs. Instead, we try to make accessible mathematically rigourous results on the subject to researchers in Quantum Chemistry or Physics.« less

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-01

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ɛ(r) is close to one everywhere inside the protein. The Gaussian widths σi of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σi. A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by comparison with so-called generalized Born methods. A follow-up paper describes how the method enables Hamiltonian, efficient, and accurate MM molecular dynamics simulations of proteins in dielectric solvent continua.

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.

PubMed

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ(i) of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ(i). A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by comparison with so-called generalized Born methods. A follow-up paper describes how the method enables Hamiltonian, efficient, and accurate MM molecular dynamics simulations of proteins in dielectric solvent continua.

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

Approximate solutions of acoustic 3D integral equation and their application to seismic modeling and full-waveform inversion

NASA Astrophysics Data System (ADS)

Malovichko, M.; Khokhlov, N.; Yavich, N.; Zhdanov, M.

2017-10-01

Over the recent decades, a number of fast approximate solutions of Lippmann-Schwinger equation, which are more accurate than classic Born and Rytov approximations, were proposed in the field of electromagnetic modeling. Those developments could be naturally extended to acoustic and elastic fields; however, until recently, they were almost unknown in seismology. This paper presents several solutions of this kind applied to acoustic modeling for both lossy and lossless media. We evaluated the numerical merits of those methods and provide an estimation of their numerical complexity. In our numerical realization we use the matrix-free implementation of the corresponding integral operator. We study the accuracy of those approximate solutions and demonstrate, that the quasi-analytical approximation is more accurate, than the Born approximation. Further, we apply the quasi-analytical approximation to the solution of the inverse problem. It is demonstrated that, this approach improves the estimation of the data gradient, comparing to the Born approximation. The developed inversion algorithm is based on the conjugate-gradient type optimization. Numerical model study demonstrates that the quasi-analytical solution significantly reduces computation time of the seismic full-waveform inversion. We also show how the quasi-analytical approximation can be extended to the case of elastic wavefield.

Electron-impact excitation of diatomic hydride cations II: OH+ and SH+

NASA Astrophysics Data System (ADS)

Hamilton, James R.; Faure, Alexandre; Tennyson, Jonathan

2018-05-01

R-matrix calculations combined with the adiabatic-nuclei-rotation and Coulomb-Born approximations are used to compute electron-impact rotational rate coefficients for two open-shell diatomic cations of astrophysical interest: the hydoxyl and sulphanyl ions, OH+ and SH+. Hyperfine resolved rate coefficients are deduced using the infinite-order-sudden approximation. The propensity rule ΔF = Δj = ΔN = ±1 is observed, as is expected for cations with a large dipole moment. A model for OH+ excitation in the Orion Bar photon-dominated region is presented which nicely reproduces Herschel observations for an electron fraction xe = 10-4 and an OH+ column density of 3 × 1013 cm-2. Electron-impact electronic excitation cross-sections and rate coefficients for the ions are also presented.

Low-energy Scattering of Positronium by Atoms

NASA Technical Reports Server (NTRS)

Ray, Hasi

2007-01-01

The survey reports theoretical studies involving positronium (Ps) - atom scattering. Investigations carried out in last few decades have been briefly reviewed in this article. A brief description of close-coupling approximation (CCA), the first-Born approximation (FBA) and the Born-Oppenheimer approximation (BOA) for Ps-Atom systems are made. The CCA codes of Ray et a1 [1-6] are reinvestigated using very fine mesh-points to search for resonances. The article advocates the need for an extended basis set & a systematic study using CCAs.

bb̅ud̅ four-quark systems in the Born-Oppenheimer approximation: prospects and challenges

NASA Astrophysics Data System (ADS)

Peters, Antje; Bicudo, Pedro; Wagner, Marc

2018-03-01

We summarize previous work on b̅b̅ud four-quark systems in the Born-Oppenheimer approximation and discuss first steps towards an extension to the theoretically more challenging bb̅ud̅ system. Strategies to identify a possibly existing bb̅ud̅ bound state are discussed and first numerical results are presented.

Effect of the Mott cross section on the determination of the charge of ultraheavy cosmic rays from emulsion tracks

NASA Technical Reports Server (NTRS)

Eby, P. B.; Morgan, S. H.; Parnell, T. A.

1978-01-01

Energy deposition due to secondary electrons is calculated as a function of distance from the axis of the track of a heavy ion. The calculation incorporates the empirical formulas of Kobetich and Katz (1968) for delta-ray energy dissipation. Both the Mott and Born-approximation expressions for the delta-ray energy distributions are used, and the results are compared. The energy deposition projected along a line perpendicular to the track is also calculated. These results are used to estimate the effect that the use of the Mott cross section would have in the interpretation of photometric measurements on emulsion tracks of trans-iron cosmic-ray particles. It is shown that the use of 50 keV as a characteristic track-formation electron energy to estimate the effect of the Mott cross section systematically overestimates charge as derived from emulsions for Z greater than 20.

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

Calculation and analysis of cross-sections for p+184W reactions up to 200 MeV

NASA Astrophysics Data System (ADS)

Sun, Jian-Ping; Zhang, Zheng-Jun; Han, Yin-Lu

2015-08-01

A set of optimal proton optical potential parameters for p+ 184W reactions are obtained at incident proton energy up to 250 MeV. Based on these parameters, the reaction cross-sections, elastic scattering angular distributions, energy spectra and double differential cross sections of proton-induced reactions on 184W are calculated and analyzed by using theoretical models which integrate the optical model, distorted Born wave approximation theory, intra-nuclear cascade model, exciton model, Hauser-Feshbach theory and evaporation model. The calculated results are compared with existing experimental data and good agreement is achieved. Supported by National Basic Research Program of China, Technology Research of Accelerator Driven Sub-critical System for Nuclear Waste Transmutation (2007CB209903) and Strategic Priority Research Program of Chinese Academy of Sciences, Thorium Molten Salt Reactor Nuclear Energy System (XDA02010100)

Rates of breastfeeding initiation among newborns.

PubMed

Maimburg, Rikke Damkjær

2017-06-01

Rates of breastfeeding initiation in hospitals with a tertiary neonatal intensive care unit are limited. A follow-up study with prospectively collected data in a Danish university hospital with approximately 5000 annual births was conducted. Between 1 February 2015 and 30 June 2015, 1939 newborns were enrolled in the study. Rates of frequencies for initiation of breastfeeding were calculated. High initiations rates for breastfeeding were found among term-born infants. Newborns of multiparous women had the highest initiation rate of 91.7% and newborns delivered by cesarean section had the lowest initiation rate of 73.3%. Copyright © 2017 Elsevier B.V. All rights reserved.

Breakup effects on alpha spectroscopic factors of 16O

NASA Astrophysics Data System (ADS)

Adhikari, S.; Basu, C.; Sugathan, P.; Jhinghan, A.; Behera, B. R.; Saneesh, N.; Kaur, G.; Thakur, M.; Mahajan, R.; Dubey, R.; Mitra, A. K.

2017-01-01

The triton angular distribution for the 12C(7Li,t)16O* reaction is measured at 20 MeV, populating discrete states of 16O. Continuum discretized coupled reaction channel calculations are used to to extract the alpha spectroscopic properties of 16O states instead of the distorted wave born approximation theory to include the effects of breakup on the transfer process. The alpha reduced width, spectroscopic factors and the asymptotic normalization constant (ANC) of 16O states are extracted. The error in the spectroscopic factor is about 35% and in that of the ANC about 27%.

Elastic, inelastic, and 1 n transfer cross sections for the B 10 + Sn 120 reaction

DOE PAGES

Gasques, L. R.; Freitas, A. S.; Chamon, L. C.; ...

2018-03-30

The 10B+ 120Sn reaction has been investigated at E Lab=37.5 MeV. The cross sections for different channels, such as the elastic scattering, the excitation of the 2 + and 3 -120Sn states, the excitation of the 1 + state of 10B, and the 1n pick-up transfer, have been measured. One-step distorted-wave Born approximation and coupled-reaction-channels calculations have been performed in the context of the double-folding São Paulo potential. Here, the effect of coupling the inelastic and transfer states on the angular distributions is discussed in the paper. In general, the theoretical calculations within the coupled-reaction-channels formalism yield a satisfactory agreementmore » with the corresponding experimental angular distributions.« less

Electron- and proton-induced ionization of pyrimidine

DOE PAGES

Champion, Christophe; Quinto, Michele; Weck, Philippe F

2015-03-27

This present work describes a quantum-mechanically based model of the electron- and proton-induced ionization of isolated pyrimidine molecules. The impact energies range from the target ionization threshold up to ~1 keV for electrons and from 10 keV up to 10 MeV for protons. The cross-section calculations are performed within the 1st Born approximation in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered projectiles are both described by plane waves. The pyrimidine target is described using the Gaussian 09 software package. Furthermore, our theoretical predictions obtained are in good agreement with experimental absolutemore » total cross sections, while large discrepancies are observed between existing semi-empirical models and the present calculations.« less

New Approach for Nuclear Reaction Model in the Combination of Intra-nuclear Cascade and DWBA

NASA Astrophysics Data System (ADS)

Hashimoto, S.; Iwamoto, O.; Iwamoto, Y.; Sato, T.; Niita, K.

2014-04-01

We applied a new nuclear reaction model that is a combination of the intra nuclear cascade model and the distorted wave Born approximation (DWBA) calculation to estimate neutron spectra in reactions induced by protons incident on 7Li and 9Be targets at incident energies below 50 MeV, using the particle and heavy ion transport code system (PHITS). The results obtained by PHITS with the new model reproduce the sharp peaks observed in the experimental double-differential cross sections as a result of taking into account transitions between discrete nuclear states in the DWBA. An excellent agreement was observed between the calculated results obtained using the combination model and experimental data on neutron yields from thick targets in the inclusive (p, xn) reaction.

Inclusive breakup calculations in angular momentum basis: Application to 7Li+58Ni

NASA Astrophysics Data System (ADS)

Lei, Jin

2018-03-01

The angular momentum basis method is introduced to solve the inclusive breakup problem within the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431]. This method is based on the geometric transformation between different Jacobi coordinates, in which the particle spins can be included in a natural and efficient way. To test the validity of this partial wave expansion method, a benchmark calculation is done comparing with the one given by Lei and Moro [Phys. Rev. C 92, 044616 (2015), 10.1103/PhysRevC.92.044616]. In addition, using the distorted-wave Born approximation version of the IAV model, applications to 7Li+58Ni reactions at energies around Coulomb barrier are presented and compared with available data.

Elastic, inelastic, and 1 n transfer cross sections for the B 10 + Sn 120 reaction

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

Gasques, L. R.; Freitas, A. S.; Chamon, L. C.

The 10B+ 120Sn reaction has been investigated at E Lab=37.5 MeV. The cross sections for different channels, such as the elastic scattering, the excitation of the 2 + and 3 -120Sn states, the excitation of the 1 + state of 10B, and the 1n pick-up transfer, have been measured. One-step distorted-wave Born approximation and coupled-reaction-channels calculations have been performed in the context of the double-folding São Paulo potential. Here, the effect of coupling the inelastic and transfer states on the angular distributions is discussed in the paper. In general, the theoretical calculations within the coupled-reaction-channels formalism yield a satisfactory agreementmore » with the corresponding experimental angular distributions.« less

Electron-phonon interaction within classical molecular dynamics

DOE PAGES

Tamm, A.; Samolyuk, G.; Correa, A. A.; ...

2016-07-14

Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computermore » simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.« less

Differential cross sections for the electron impact ionization of Ar (3 p) atoms for equal energy final state electrons

NASA Astrophysics Data System (ADS)

Purohit, Ghanshyam; Singh, Prithvi

2017-06-01

The electron-impact ionization of inert gases for asymmetric final state energy sharing conditions has been studied in detail. However, there have been relatively few studies examining equal energy final state electrons. We report in this communication the results of triple differential cross sections (TDCSs) for electron impact ionization of Ar (3 p) for equal energy sharing of the outgoing electrons. We calculate TDCS in the modified distorted wave Born approximation (DWBA) formalism including post collision interaction (PCI) and polarization potential. We compare the results of our calculation with available measurements [Phys. Rev. A 87, 022712 (2013)]. We study the effect of PCI, target polarization on the trends of TDCS for the single ionization of Ar (3 p) targets.

Evidence of Soft Dipole Resonance in Li 11 with Isoscalar Character

NASA Astrophysics Data System (ADS)

Kanungo, R.; Sanetullaev, A.; Tanaka, J.; Ishimoto, S.; Hagen, G.; Myo, T.; Suzuki, T.; Andreoiu, C.; Bender, P.; Chen, A. A.; Davids, B.; Fallis, J.; Fortin, J. P.; Galinski, N.; Gallant, A. T.; Garrett, P. E.; Hackman, G.; Hadinia, B.; Jansen, G.; Keefe, M.; Krücken, R.; Lighthall, J.; McNeice, E.; Miller, D.; Otsuka, T.; Purcell, J.; Randhawa, J. S.; Roger, T.; Rojas, A.; Savajols, H.; Shotter, A.; Tanihata, I.; Thompson, I. J.; Unsworth, C.; Voss, P.; Wang, Z.

2015-05-01

The first conclusive evidence of a dipole resonance in Li 11 having isoscalar character observed from inelastic scattering with a novel solid deuteron target is reported. The experiment was performed at the newly commissioned IRIS facility at TRIUMF. The results show a resonance peak at an excitation energy of 1.03 ±0.03 MeV with a width of 0.51 ±0.11 MeV (FWHM). The angular distribution is consistent with a dipole excitation in the distorted-wave Born approximation framework. The observed resonance energy together with shell model calculations show the first signature that the monopole tensor interaction is important in Li 11 . The first ab initio calculations in the coupled cluster framework are also presented.

Convergence of the strong-potential-Born approximation in Z/sub less-than//Z/sub greater-than/

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

McGuire, J.H.; Sil, N.C.

1986-01-01

Convergence of the strong-potential Born (SPB) approximation as a function of the charges of the projectile and target is studied numerically. Time-reversal invariance (or detailed balance) is satisfied at sufficiently high velocities even when the charges are asymmetric. This demonstarates that the SPB approximation converges to the correct result even when the charge of the ''weak'' potential, which is kept to first order, is larger than the charge of the ''strong'' potential, which is retained to all orders. Consequently, the SPB approximation is valid for systems of arbitrary charge symmetry (including symmetric systems) at sufficiently high velocities.

Electronic wave function and binding effects in M-shell ionization of gold by protons

NASA Astrophysics Data System (ADS)

Pajek, M.; Banaś, D.; Jabłoński, Ł.; Mukoyama, T.

2018-02-01

The measured M-X-ray production cross sections for protons, which are used in the particle induced X-ray emission (PIXE) technique, are systematically underestimated for low impact energies by the ECPSSR and ECUSAR theories. These theories, which are based on the plane wave Born approximation (PWBA) and use the screened hydrogenic wave functions, include corrections for the projectile Coulomb deflection and electron relativistic and binding effects. In the present paper, in order to interpret the observed disagreement at low impact energies, the systematic calculations of the M-shell ionization cross sections for gold were performed using the semiclassical (SCA) and the binary encounter (BEA) approximations in order to identify a role of the electronic wave function and electron binding effects. In these calculations the different wave functions, from nonrelativistic hydrogenic to selfconsistent Dirac-Hartree-Fock, were considered and the binding effect was treated within extreme separated- (SA) and united-atoms (UA) limits. The results are discussed in details and the observed discrepancies are attributed to inadequate description of the electron binding effect at the lowest impact energies for which the molecular approach is required.

Fully differential cross sections for the single ionization of helium by fast ions: Classical model calculations

NASA Astrophysics Data System (ADS)

Sarkadi, L.

2018-04-01

Fully differential cross sections (FDCSs) have been calculated for the single ionization of helium by 1- and 3-MeV proton and 100-MeV/u C6 + ion impact using the classical trajectory Monte Carlo (CTMC) method in the nonrelativistic, three-body approximation. The calculations were made employing a Wigner-type model in which the quantum-mechanical position distribution of the electron is approximated by a weighted integral of the microcanonical distribution over a range of the binding energy of the electron. In the scattering plane, the model satisfactorily reproduces the observed shape of the binary peak. In the region of the peak the calculated FDCSs agree well with the results of continuum-distorted-wave calculations for all the investigated collisions. For 1-MeV proton impact the experimentally observed shift of the binary peak with respect to the first Born approximation is compared with the shifts obtained by different higher-order quantum-mechanical theories and the present CTMC method. The best result was achieved by CTMC, but still a large part of the shift remained unexplained. Furthermore, it was found that the classical theory failed to reproduce the shape of the recoil peak observed in the experiments, it predicts a much narrower peak. This indicates that the formation of the recoil peak is dominated by quantum-mechanical effects. For 100-MeV/u C6 + ion impact the present CTMC calculations confirmed the existence of the "double-peak" structure of the angular distribution of the electron in the plane perpendicular to the momentum transfer, in accordance with the observation, the prediction of an incoherent semiclassical model, and previous CTMC results. This finding together with wave-packet calculations suggests that the "C6 + puzzle" may be solved by considering the loss of the projectile coherence. Experiments to be conducted using ion beams of anisotropic coherence are proposed for a more differential investigation of the ionization dynamics.

Mathematical analysis of the boundary-integral based electrostatics estimation approximation for molecular solvation: exact results for spherical inclusions.

PubMed

Bardhan, Jaydeep P; Knepley, Matthew G

2011-09-28

We analyze the mathematically rigorous BIBEE (boundary-integral based electrostatics estimation) approximation of the mixed-dielectric continuum model of molecular electrostatics, using the analytically solvable case of a spherical solute containing an arbitrary charge distribution. Our analysis, which builds on Kirkwood's solution using spherical harmonics, clarifies important aspects of the approximation and its relationship to generalized Born models. First, our results suggest a new perspective for analyzing fast electrostatic models: the separation of variables between material properties (the dielectric constants) and geometry (the solute dielectric boundary and charge distribution). Second, we find that the eigenfunctions of the reaction-potential operator are exactly preserved in the BIBEE model for the sphere, which supports the use of this approximation for analyzing charge-charge interactions in molecular binding. Third, a comparison of BIBEE to the recent GBε theory suggests a modified BIBEE model capable of predicting electrostatic solvation free energies to within 4% of a full numerical Poisson calculation. This modified model leads to a projection-framework understanding of BIBEE and suggests opportunities for future improvements. © 2011 American Institute of Physics

Microwave beam broadening due to turbulent plasma density fluctuations within the limit of the Born approximation and beyond

NASA Astrophysics Data System (ADS)

Köhn, A.; Guidi, L.; Holzhauer, E.; Maj, O.; Poli, E.; Snicker, A.; Weber, H.

2018-07-01

Plasma turbulence, and edge density fluctuations in particular, can under certain conditions broaden the cross-section of injected microwave beams significantly. This can be a severe problem for applications relying on well-localized deposition of the microwave power, like the control of MHD instabilities. Here we investigate this broadening mechanism as a function of fluctuation level, background density and propagation length in a fusion-relevant scenario using two numerical codes, the full-wave code IPF-FDMC and the novel wave kinetic equation solver WKBeam. The latter treats the effects of fluctuations using a statistical approach, based on an iterative solution of the scattering problem (Born approximation). The full-wave simulations are used to benchmark this approach. The Born approximation is shown to be valid over a large parameter range, including ITER-relevant scenarios.

Theory of dissociative tunneling ionization

NASA Astrophysics Data System (ADS)

Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

2016-05-01

We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is found by using the Born-Oppenheimer (BO) approximation in conjunction with the reflection principle. These spectra are compared to exact non-BO ab initio spectra obtained through model calculations with a quantum mechanical treatment of both the electronic and nuclear degrees of freedom. In the regime where the BO approximation is applicable, imaging of the BO nuclear wave function is demonstrated to be possible through reverse use of the reflection principle, when accounting appropriately for the electronic ionization rate. A qualitative difference between the exact and BO wave functions in the asymptotic region of large electronic distances is shown. Additionally, the behavior of the wave function across the turning line is seen to be reminiscent of light refraction. For weak fields, where the BO approximation does not apply, the weak-field asymptotic theory describes the spectrum accurately.

A new probability distribution model of turbulent irradiance based on Born perturbation theory

NASA Astrophysics Data System (ADS)

Wang, Hongxing; Liu, Min; Hu, Hao; Wang, Qian; Liu, Xiguo

2010-10-01

The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled. Theory reliably describes the behavior in the weak turbulence regime, but theoretical description in the strong and whole turbulence regimes are still controversial. Based on Born perturbation theory, the physical manifestations and correlations of three typical PDF models (Rice-Nakagami, exponential-Bessel and negative-exponential distribution) were theoretically analyzed. It is shown that these models can be derived by separately making circular-Gaussian, strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory, which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications. In addition, a common shortcoming of the three models is that they are all approximations. A new model, called the Maclaurin-spread distribution, is proposed without any approximation except for assuming the correlation coefficient to be zero. So, it is considered that the new model can exactly reflect the Born perturbation theory. Simulated results prove the accuracy of this new model.

A numerical analysis of the Born approximation for image formation modeling of differential interference contrast microscopy for human embryos

NASA Astrophysics Data System (ADS)

Trattner, Sigal; Feigin, Micha; Greenspan, Hayit; Sochen, Nir

2008-03-01

The differential interference contrast (DIC) microscope is commonly used for the visualization of live biological specimens. It enables the view of the transparent specimens while preserving their viability, being a non-invasive modality. Fertility clinics often use the DIC microscope for evaluation of human embryos quality. Towards quantification and reconstruction of the visualized specimens, an image formation model for DIC imaging is sought and the interaction of light waves with biological matter is examined. In many image formation models the light-matter interaction is expressed via the first Born approximation. The validity region of this approximation is defined in a theoretical bound which limits its use to very small specimens with low dielectric contrast. In this work the Born approximation is investigated via the Helmholtz equation, which describes the interaction between the specimen and light. A solution on the lens field is derived using the Gaussian Legendre quadrature formulation. This numerical scheme is considered both accurate and efficient and has shortened significantly the computation time as compared to integration methods that required a great amount of sampling for satisfying the Whittaker - Shannon sampling theorem. By comparing the numerical results with the theoretical values it is shown that the theoretical bound is not directly relevant to microscopic imaging and is far too limiting. The numerical exhaustive experiments show that the Born approximation is inappropriate for modeling the visualization of thick human embryos.

School-Aged Children Born Preterm: Review of Functioning across Multiple Domains and Guidelines for Assessment

ERIC Educational Resources Information Center

Dempsey, Allison G.; Keller-Margulis, Milena; Mire, Sarah; Abrahamson, Catherine; Dutt, Sonia; Llorens, Ashlie; Payan, Anita

2015-01-01

Children born preterm are at risk for developmental deficits across multiple functional domains. As the rate of survival for preterm infants increases due to medical advancements, a greater understanding is needed for how to meet the needs of this growing population in schools. Because approximately 50-70% of children born preterm require…

Transmutation approximations for the application of hybrid Monte Carlo/deterministic neutron transport to shutdown dose rate analysis

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

Biondo, Elliott D.; Wilson, Paul P. H.

In fusion energy systems (FES) neutrons born from burning plasma activate system components. The photon dose rate after shutdown from resulting radionuclides must be quantified. This shutdown dose rate (SDR) is calculated by coupling neutron transport, activation analysis, and photon transport. The size, complexity, and attenuating configuration of FES motivate the use of hybrid Monte Carlo (MC)/deterministic neutron transport. The Multi-Step Consistent Adjoint Driven Importance Sampling (MS-CADIS) method can be used to optimize MC neutron transport for coupled multiphysics problems, including SDR analysis, using deterministic estimates of adjoint flux distributions. When used for SDR analysis, MS-CADIS requires the formulation ofmore » an adjoint neutron source that approximates the transmutation process. In this work, transmutation approximations are used to derive a solution for this adjoint neutron source. It is shown that these approximations are reasonably met for typical FES neutron spectra and materials over a range of irradiation scenarios. When these approximations are met, the Groupwise Transmutation (GT)-CADIS method, proposed here, can be used effectively. GT-CADIS is an implementation of the MS-CADIS method for SDR analysis that uses a series of single-energy-group irradiations to calculate the adjoint neutron source. For a simple SDR problem, GT-CADIS provides speedups of 200 100 relative to global variance reduction with the Forward-Weighted (FW)-CADIS method and 9 ± 5 • 104 relative to analog. As a result, this work shows that GT-CADIS is broadly applicable to FES problems and will significantly reduce the computational resources necessary for SDR analysis.« less

Transmutation approximations for the application of hybrid Monte Carlo/deterministic neutron transport to shutdown dose rate analysis

DOE PAGES

Biondo, Elliott D.; Wilson, Paul P. H.

2017-05-08

In fusion energy systems (FES) neutrons born from burning plasma activate system components. The photon dose rate after shutdown from resulting radionuclides must be quantified. This shutdown dose rate (SDR) is calculated by coupling neutron transport, activation analysis, and photon transport. The size, complexity, and attenuating configuration of FES motivate the use of hybrid Monte Carlo (MC)/deterministic neutron transport. The Multi-Step Consistent Adjoint Driven Importance Sampling (MS-CADIS) method can be used to optimize MC neutron transport for coupled multiphysics problems, including SDR analysis, using deterministic estimates of adjoint flux distributions. When used for SDR analysis, MS-CADIS requires the formulation ofmore » an adjoint neutron source that approximates the transmutation process. In this work, transmutation approximations are used to derive a solution for this adjoint neutron source. It is shown that these approximations are reasonably met for typical FES neutron spectra and materials over a range of irradiation scenarios. When these approximations are met, the Groupwise Transmutation (GT)-CADIS method, proposed here, can be used effectively. GT-CADIS is an implementation of the MS-CADIS method for SDR analysis that uses a series of single-energy-group irradiations to calculate the adjoint neutron source. For a simple SDR problem, GT-CADIS provides speedups of 200 100 relative to global variance reduction with the Forward-Weighted (FW)-CADIS method and 9 ± 5 • 104 relative to analog. As a result, this work shows that GT-CADIS is broadly applicable to FES problems and will significantly reduce the computational resources necessary for SDR analysis.« less

Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy.

PubMed

Arapiraca, A F C; Jonsson, Dan; Mohallem, J R

2011-12-28

We report an upgrade of the Dalton code to include post Born-Oppenheimer nuclear mass corrections in the calculations of (ro-)vibrational averages of molecular properties. These corrections are necessary to achieve an accuracy of 10(-4) debye in the calculations of isotopic dipole moments. Calculations on the self-consistent field level present this accuracy, while numerical instabilities compromise correlated calculations. Applications to HD, ethane, and ethylene isotopologues are implemented, all of them approaching the experimental values.

Production of the Q2 doubly excited states of the hydrogen molecule by electron impact in a single step

NASA Astrophysics Data System (ADS)

Santos, Leonardo O.; Rocha, Alexandre B.; Faria, Nelson Velho de Castro; Jalbert, Ginette

2017-03-01

We calculate the single step cross sections for excitation of Q 2 states of H2 and its subsequent dissociation. The cross section calculations were performed within the first Born approximation and the electronic wave functions were obtained via State-Averaged Multiconfigurational Self-Consistent Field followed by Configuration Interaction. We have assumed autoionization is the only important process competing with dissociation into neutral atoms. We have estimated its probability through a semi classical approach and compared with results of literature. Special attention was given to the Q 2 1Σg +(1) state which, as has been shown in a previous work, may dissociate into H(2 sσ) + H(2 sσ) fragments (some figures in this article are in colour only in the electronic version).

Investigation of the radiation background in the interaction region of the medium-energy electron relativisitic heavy ion collider (MeRHIC)

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

Beebe-Wang,J.

There are three main sources of the radiation background in MeRHIC: forward synchrotron radiation generated upstream of the detector, the direct backward radiation caused by the photons hitting beampipe downstream of the detector, and the indirect secondary radiation caused by hard photons hitting vacuum systems, masks, collimators, absorbers or any other elements in the interaction region. In this paper, we first calculate the primary radiation distribution by employing electromagnetic theory. Then we obtain the direct backward scattering rate by applying the kinematic Born approximation deduced from scattering dynamics. The diffuse scattering cross section is calculated as a function of themore » surface properties of the MeRHIC vacuum system. Finally, the dominating physical processes and minimization of indirect secondary radiation is presented and discussed.« less

Spectroscopic study of the radionuclide 21Na for the astrophysical 17F(α ,p )20Ne reaction rate

NASA Astrophysics Data System (ADS)

Cha, S. M.; Chae, K. Y.; Ahn, S.; Bardayan, D. W.; Chipps, K. A.; Cizewski, J. A.; Howard, M. E.; Kozub, R. L.; Kwak, K.; Manning, B.; Matos, M.; O'Malley, P. D.; Pain, S. D.; Peters, W. A.; Pittman, S. T.; Ratkiewicz, A.; Smith, M. S.; Strauss, S.

2017-08-01

The 24Mg(p ,α )21Na reaction was measured at the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory to study the spectroscopy of the radionuclide 21Na. A 31-MeV proton beam from the 25 MV tandem accelerator bombarded isotopically enriched 24Mg targets. Recoiling 4He particles were identified by an annular silicon strip detector array. Two energy levels at Ex=6.594 and 7.132 MeV were observed for the first time. By comparing the experimentally obtained angular distributions and distorted wave Born approximation calculations, the spins and parities of 21Na energy levels were constrained. The astrophysically-important 17F(α ,p )20Ne reaction rate was also calculated for the first time using resonance parameters for 12 energy levels.

Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

NASA Astrophysics Data System (ADS)

Brela, Mateusz Z.; Boczar, Marek; Malec, Leszek M.; Wójcik, Marek J.; Nakajima, Takahito

2018-05-01

Hydrogen bond networks in uracil, 1-methyluracil and 1-methyl-4-thiouracil were studied by ab initio molecular dynamics as well as analysis of the orbital interactions. The power spectra calculated by ab initio molecular dynamics for atoms involved in hydrogen bonds were analyzed. We calculated spectra by using anharmonic approximation based on the autocorrelation function of the atom positions obtained from the Born-Oppenheimer simulations. Our results show the differences between hydrogen bond networks in uracil and its methylated derivatives. The studied methylated derivatives, 1-methyluracil as well as 1-methyl-4-thiouracil, form dimeric structures in the crystal phase, while uracil does not form that kind of structures. The presence of sulfur atom instead oxygen atom reflects weakness of the hydrogen bonds that build dimers.

Accurate Cross Sections for Microanalysis.

PubMed

Rez, Peter

2002-01-01

To calculate the intensity of x-ray emission in electron beam microanalysis requires a knowledge of the energy distribution of the electrons in the solid, the energy variation of the ionization cross section of the relevant subshell, the fraction of ionizations events producing x rays of interest and the absorption coefficient of the x rays on the path to the detector. The theoretical predictions and experimental data available for ionization cross sections are limited mainly to K shells of a few elements. Results of systematic plane wave Born approximation calculations with exchange for K, L, and M shell ionization cross sections over the range of electron energies used in microanalysis are presented. Comparisons are made with experimental measurement for selected K shells and it is shown that the plane wave theory is not appropriate for overvoltages less than 2.5 V.

CMB-lensing beyond the Born approximation

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

Marozzi, Giovanni; Fanizza, Giuseppe; Durrer, Ruth

2016-09-01

We investigate the weak lensing corrections to the cosmic microwave background temperature anisotropies considering effects beyond the Born approximation. To this aim, we use the small deflection angle approximation, to connect the lensed and unlensed power spectra, via expressions for the deflection angles up to third order in the gravitational potential. While the small deflection angle approximation has the drawback to be reliable only for multipoles ℓ ∼< 2500, it allows us to consistently take into account the non-Gaussian nature of cosmological perturbation theory beyond the linear level. The contribution to the lensed temperature power spectrum coming from the non-Gaussianmore » nature of the deflection angle at higher order is a new effect which has not been taken into account in the literature so far. It turns out to be the leading contribution among the post-Born lensing corrections. On the other hand, the effect is smaller than corrections coming from non-linearities in the matter power spectrum, and its imprint on CMB lensing is too small to be seen in present experiments.« less

Recovery of singularities from a backscattering Born approximation for a biharmonic operator in 3D

NASA Astrophysics Data System (ADS)

Tyni, Teemu

2018-04-01

We consider a backscattering Born approximation for a perturbed biharmonic operator in three space dimensions. Previous results on this approach for biharmonic operator use the fact that the coefficients are real-valued to obtain the reconstruction of singularities in the coefficients. In this text we drop the assumption about real-valued coefficients and also establish the recovery of singularities for complex coefficients. The proof uses mapping properties of the Radon transform.

Numerical integration techniques for curved-element discretizations of molecule-solvent interfaces.

PubMed

Bardhan, Jaydeep P; Altman, Michael D; Willis, David J; Lippow, Shaun M; Tidor, Bruce; White, Jacob K

2007-07-07

Surface formulations of biophysical modeling problems offer attractive theoretical and computational properties. Numerical simulations based on these formulations usually begin with discretization of the surface under consideration; often, the surface is curved, possessing complicated structure and possibly singularities. Numerical simulations commonly are based on approximate, rather than exact, discretizations of these surfaces. To assess the strength of the dependence of simulation accuracy on the fidelity of surface representation, here methods were developed to model several important surface formulations using exact surface discretizations. Following and refining Zauhar's work [J. Comput.-Aided Mol. Des. 9, 149 (1995)], two classes of curved elements were defined that can exactly discretize the van der Waals, solvent-accessible, and solvent-excluded (molecular) surfaces. Numerical integration techniques are presented that can accurately evaluate nonsingular and singular integrals over these curved surfaces. After validating the exactness of the surface discretizations and demonstrating the correctness of the presented integration methods, a set of calculations are presented that compare the accuracy of approximate, planar-triangle-based discretizations and exact, curved-element-based simulations of surface-generalized-Born (sGB), surface-continuum van der Waals (scvdW), and boundary-element method (BEM) electrostatics problems. Results demonstrate that continuum electrostatic calculations with BEM using curved elements, piecewise-constant basis functions, and centroid collocation are nearly ten times more accurate than planar-triangle BEM for basis sets of comparable size. The sGB and scvdW calculations give exceptional accuracy even for the coarsest obtainable discretized surfaces. The extra accuracy is attributed to the exact representation of the solute-solvent interface; in contrast, commonly used planar-triangle discretizations can only offer improved approximations with increasing discretization and associated increases in computational resources. The results clearly demonstrate that the methods for approximate integration on an exact geometry are far more accurate than exact integration on an approximate geometry. A MATLAB implementation of the presented integration methods and sample data files containing curved-element discretizations of several small molecules are available online as supplemental material.

Electron-pair-production cross section in the tip region of the positron spectrum

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

Sud, K.K.; Sharma, D.K.

1984-11-01

The radial integrals for electron-pair production in a point Coulomb potential have been expressed by Sud, Sharma, and Sud in terms of the matrix generalization of the GAMMA function. Two new partial differential equations in photon energy satisfied by the matrix GAMMA function are obtained. We have obtained, on integrating the partial differential equations, accurate radial integrals as a function of photon energy for the pair production by intermediate-energy photons. The cross section in the tip region of the spectrum are calculated for photons of energy 5.0 to 10.0 MeV for /sup 92/U. The new technique results in extensive savingmore » in computer time as the basic radial integrals in terms of the hypergeometric function F/sub 2/ are computed at one photon energy for each pair of partial waves. The results of our calculations are compared with plane-wave Born-approximation results and with the calculations of Dugne and of Deck, Moroi, and Alling.« less

Resonating group method as applied to the spectroscopy of α-transfer reactions

NASA Astrophysics Data System (ADS)

Subbotin, V. B.; Semjonov, V. M.; Gridnev, K. A.; Hefter, E. F.

1983-10-01

In the conventional approach to α-transfer reactions the finite- and/or zero-range distorted-wave Born approximation is used in liaison with a macroscopic description of the captured α particle in the residual nucleus. Here the specific example of 16O(6Li,d)20Ne reactions at different projectile energies is taken to present a microscopic resonating group method analysis of the α particle in the final nucleus (for the reaction part the simple zero-range distorted-wave Born approximation is employed). In the discussion of suitable nucleon-nucleon interactions, force number one of the effective interactions presented by Volkov is shown to be most appropriate for the system considered. Application of the continuous analog of Newton's method to the evaluation of the resonating group method equations yields an increased accuracy with respect to traditional methods. The resonating group method description induces only minor changes in the structures of the angular distributions, but it does serve its purpose in yielding reliable and consistent spectroscopic information. NUCLEAR STRUCTURE 16O(6Li,d)20Ne; E=20 to 32 MeV; calculated B(E2); reduced widths, dσdΩ extracted α-spectroscopic factors. ZRDWBA with microscope RGM description of residual α particle in 20Ne; application of continuous analog of Newton's method; tested and applied Volkov force No. 1; direct mechanism.

πN scattering and γN → Nπ photoproduction within the unitary improved Born approximation

NASA Astrophysics Data System (ADS)

Mariano, A.

2007-07-01

Following the programme of describing consistently several processes where the isobar Δ(1232 MeV) nucleon resonance appears as an intermediate state, in this work we propose to unitarize our old improved Born approximation already used to describe successfully π+p elastic and radiative scattering, to treat pion photoproduction. First we add the effect of final state interactions and make a new determination of the mass, width and the coupling constant to the pion-nucleon state of the Δ resonance. Then extending the model for pion photoproduction and using the resonance parameters determined previously, we are able to define effective form factors (at k2γ = 0) for the γN → Δ vertex with values GM = 2.97 ± 0.08 and GE = 0.055 ± 0.010, by fitting the data for the M3/21+ and E3/21+ multipoles. These values are fully consistent with recent chiral effective field theory calculations, and using them we can predict satisfactorily the data for other multipoles and the photoproduction cross section. Finally, we intend a model-independent determination of the bare form factors making a dynamical dressing of the vertex, getting G0M = 1.69 ± 0.02, G0E = 0.028 ± 0.008 and R0EM = -1.67 ± 0.45%, which are compared with different quark models.

Cardiovascular Disease Risk Factor Profiles of 263,356 Older Australians According to Region of Birth and Acculturation, with a Focus on Migrants Born in Asia

PubMed Central

Guo, Shuyu; Lucas, Robyn M.; Joshy, Grace; Banks, Emily

2015-01-01

Risk factors for cardiovascular disease (CVD), such as obesity, diabetes, hypertension and physical inactivity, are common in Australia, but the prevalence varies according to cultural background. We examined the relationship between region of birth, measures of acculturation, and CVD risk profiles in immigrant, compared to Australian-born, older Australians. Cross-sectional data from 263,356 participants aged 45 and over joining the population-based 45 and Up Study cohort from 2006–2008 were used. Prevalence ratios for CVD risk factors in Australian- versus overseas-born participants were calculated using modified Poisson regression, adjusting for age, sex and socioeconomic factors and focusing on Asian migrants. The association between time resident in Australia and age at migration and CVD risk factors in Asian migrants was also examined. Migrants from Northeast (n = 3,213) and Southeast Asia (n = 3,942) had lower levels of overweight/obesity, physical activity and female smoking than Australian-born participants (n = 199,356), although differences in prevalence of overweight/obesity were sensitive to body-mass-index cut-offs used. Compared to Australian-born participants, migrants from Northeast Asia were 20–30% less likely, and from Southeast Asia 10–20% more likely, to report being treated for hypertension and/or hypercholesterolaemia; Southeast Asian migrants were 40–60% more likely to report diabetes. Northeast Asian-born individuals were less likely than Australian-born to have 3 or more CVD risk factors. Diabetes, treated hypertension and hypercholesterolaemia occurred at relatively low average body-mass-index in Southeast Asian migrants. The CVD risk factor profiles of migrants tended to approximate those of Australian-born with increasing acculturation, in both favourable (e.g., increased physical activity) and unfavourable directions (e.g., increased female smoking). Minimizing CVD risk in migrant populations may be achieved through efforts to retain the healthy facets of the traditional lifestyle, such as a normal body mass index and low prevalence of smoking in women, in addition to adopting healthy aspects of the host country lifestyle, such as increased physical activity. PMID:25695771

Dyscalculia and the Calculating Brain.

PubMed

Rapin, Isabelle

2016-08-01

Dyscalculia, like dyslexia, affects some 5% of school-age children but has received much less investigative attention. In two thirds of affected children, dyscalculia is associated with another developmental disorder like dyslexia, attention-deficit disorder, anxiety disorder, visual and spatial disorder, or cultural deprivation. Infants, primates, some birds, and other animals are born with the innate ability, called subitizing, to tell at a glance whether small sets of scattered dots or other items differ by one or more item. This nonverbal approximate number system extends mostly to single digit sets as visual discrimination drops logarithmically to "many" with increasing numerosity (size effect) and crowding (distance effect). Preschoolers need several years and specific teaching to learn verbal names and visual symbols for numbers and school agers to understand their cardinality and ordinality and the invariance of their sequence (arithmetic number line) that enables calculation. This arithmetic linear line differs drastically from the nonlinear approximate number system mental number line that parallels the individual number-tuned neurons in the intraparietal sulcus in monkeys and overlying scalp distribution of discrete functional magnetic resonance imaging activations by number tasks in man. Calculation is a complex skill that activates both visual and spatial and visual and verbal networks. It is less strongly left lateralized than language, with approximate number system activation somewhat more right sided and exact number and arithmetic activation more left sided. Maturation and increasing number skill decrease associated widespread non-numerical brain activations that persist in some individuals with dyscalculia, which has no single, universal neurological cause or underlying mechanism in all affected individuals. Copyright © 2016 Elsevier Inc. All rights reserved.

The use and costs of health and social services in patients with longstanding substance abuse.

PubMed

Vossius, Corinna; Testad, Ingelin; Skjæveland, Rune; Nesvåg, Sverre

2013-05-22

Persons with longstanding substance abuse might become increasingly dependent on help by the public, eventually requiring permanent care. In 2006 the municipality of Stavanger established a so-called addiction ward for these clients, comprising 17 beds at the largest municipal nursing home. We assumed that the residents of this ward were high consumers of health care and social services during the last months preceding their admission. The aim of the study was to register the type and extent of services that were claimed by this client group during the last six months prior to admission, and to calculate the costs that were caused. Further, we estimated the incremental costs for nursing home placement. In 15 residents from the addiction ward the use of all welfare services during the six months prior to admission were registered. Costs were calculated by unit costs from a municipal, national and societal perspective. Mean total costs during this period were €32 474. Approximately half of these costs were borne by state-funded institutions, and half were borne by the municipality. The clients used a great variety of services aimed at subsistence, health care and support in independent living, while services aimed at drug withdrawal were not claimed. There was no correlation between costs and the level of functioning. The incremental costs for nursing home admission were borne by the municipalities. Persons with longstanding substance abuse represent a group with a high use of welfare resources and hence cause high costs. However, our findings do not indicate any correlation between the amount of services rendered and the level of functioning. Further research should focus on the identification of the clients' need for support in order to facilitate targeted interventions that might prevent further deterioration and, finally, the need for permanent care.

Semiclassical approximation of the Wheeler-DeWitt equation: arbitrary orders and the question of unitarity

NASA Astrophysics Data System (ADS)

Kiefer, Claus; Wichmann, David

2018-06-01

We extend the Born-Oppenheimer type of approximation scheme for the Wheeler-DeWitt equation of canonical quantum gravity to arbitrary orders in the inverse Planck mass squared. We discuss in detail the origin of unitarity violation in this scheme and show that unitarity can be restored by an appropriate modification which requires back reaction from matter onto the gravitational sector. In our analysis, we heavily rely on the gauge aspects of the standard Born-Oppenheimer scheme in molecular physics.

Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

NASA Astrophysics Data System (ADS)

Adamowicz, Ludwik; Stanke, Monika; Tellgren, Erik; Helgaker, Trygve

2017-08-01

Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

Charge equilibrium and radiation of low-energy cosmic rays passing through interstellar medium

NASA Technical Reports Server (NTRS)

Rule, D. W.; Omidvar, K.

1979-01-01

The charge equilibrium and radiation of an oxygen and an iron beam in the MeV per nucleon energy range, representing a typical beam of low-energy cosmic rays passing through the interstellar medium, are considered. Electron loss of the beam has been taken into account by means of the first Born approximation, allowing for the target atom to remain unexcited or to be excited to all possible states. Electron-capture cross sections have been calculated by means of the scaled Oppenheimer-Brinkman-Kramers approximation, taking into account all atomic shells of the target atoms and capture into all excited states of the projectile. The capture and loss cross sections are found to be within 20%-30% of the existing experimental values for most of the cases considered. Radiation of the beam due to electron capture into the excited states of the ion, collisional excitation, and collisional inner-shell ionization, taking into account the fluorescence yield of the ions, has been considered. Effective X-ray production cross sections and multiplicities for the most energetic X-ray lines emitted by the Fe and O beams have been calculated, and error estimates made for the results.

How will millennials impact freight flows in Texas? Final report.

DOT National Transportation Integrated Search

2017-01-01

Millennials (born between 1983 and 2000) represent approximately 25 percent of the population in the United States and already outnumber baby boomers (born between 1946 and 1964) in the current population (15,16,17). As young adults, millennials are ...

Distorted-wave methods for electron capture in ion-atom collisions

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

Burgdoerfer, J.; Taulbjerg, K.

1986-05-01

Distorted-wave methods for electron capture are discussed with emphasis on the surface term in the T matrix and on the properties of the associated integral equations. The surface term is generally nonvanishing if the distorted waves are sufficiently accurate to include parts of the considered physical process. Two examples are considered in detail. If distorted waves of the strong-potential Born-approximation (SPB) type are employed the surface term supplies the first-Born-approximation part of the T matrix. The surface term is shown to vanish in the continuum-distorted-wave (CDW) method. The integral kernel is in either case free of the dangerous disconnected termsmore » discussed by Greider and Dodd but the CDW theory is peculiar in the sense that its first-order approximation (CDW1) excludes a specific on-shell portion of the double-scattering term that is closely connected with the classical Thomas process. The latter is described by the second-order term in the CDW series. The distorted-wave Born approximation with SPB waves is shown to be free of divergences. In the limit of asymmetric collisions the DWB suggests a modification of the SPB approximation to avoid the divergence problem recently identified by Dewangan and Eichler.« less

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

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

Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctionsmore » are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.« less

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO.

PubMed

Hamad, I J; Manuel, L O; Aligia, A A

2018-04-27

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t-J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t-J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Line Lists for LiF and LiCl in the X^{1}Σ^{+} State

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Bernath, Peter F.

2017-06-01

Alkali-containing molecules are expected to be present in the atmospheres of exoplanets such as rocky super-Earths as well as in cool dwarf stars. Line lists for LiF and LiCl in their X^{1}Σ^{+} ground states have been calculated using LeRoy's LEVEL program. The potential energy functions, including the effects of the breakdown of the Born-Oppenheimer approximation, are obtained by direct fitting the experimental infrared vibration-rotation and microwave pure rotation data with extended Morse oscillator potentials using LeRoy's dPotFit program. The transition dipole matrix elements and line intensities were obtained with LEVEL using a dipole moment function from a high level ab initio calculation. Phil. Trans. R. Soc. A 372, 20130087 (2014) Astrophys. J. 519, 793 (1999) J. Quant. Spectrosc. Radiat. Transfer 186, 167 (2017) J. Quant. Spectrosc. Radiat. Transfer 186, 179 (2017)

Electron- and proton-induced ionization of pyrimidine

NASA Astrophysics Data System (ADS)

Champion, Christophe; Quinto, Michele A.; Weck, Philippe F.

2015-05-01

The present work describes a quantum-mechanically based model of the electron- and proton-induced ionization of isolated pyrimidine molecules. The impact energies range from the target ionization threshold up to ~1 keV for electrons and from 10 keV up to 10 MeV for protons. The cross-section calculations are performed within the 1st Born approximation in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered projectiles are both described by plane waves. The pyrimidine target is described using the Gaussian 09 software package. The theoretical predictions obtained are in good agreement with experimental absolute total cross sections, while large discrepancies are observed between existing semi-empirical models and the present calculations. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene Surdutovich.

Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics.

PubMed

Brela, Mateusz Z; Boczar, Marek; Malec, Leszek M; Wójcik, Marek J; Nakajima, Takahito

2018-05-15

Hydrogen bond networks in uracil, 1-methyluracil and 1-methyl-4-thiouracil were studied by ab initio molecular dynamics as well as analysis of the orbital interactions. The power spectra calculated by ab initio molecular dynamics for atoms involved in hydrogen bonds were analyzed. We calculated spectra by using anharmonic approximation based on the autocorrelation function of the atom positions obtained from the Born-Oppenheimer simulations. Our results show the differences between hydrogen bond networks in uracil and its methylated derivatives. The studied methylated derivatives, 1-methyluracil as well as 1-methyl-4-thiouracil, form dimeric structures in the crystal phase, while uracil does not form that kind of structures. The presence of sulfur atom instead oxygen atom reflects weakness of the hydrogen bonds that build dimers. Copyright © 2018 Elsevier B.V. All rights reserved.

Fission fragment mass and total kinetic energy distributions of spontaneously fissioning plutonium isotopes

NASA Astrophysics Data System (ADS)

Pomorski, K.; Nerlo-Pomorska, B.; Bartel, J.; Schmitt, C.

2018-03-01

The fission-fragment mass and total kinetic energy (TKE) distributions are evaluated in a quantum mechanical framework using elongation, mass asymmetry, neck degree of freedom as the relevant collective parameters in the Fourier shape parametrization recently developed by us. The potential energy surfaces (PES) are calculated within the macroscopic-microscopic model based on the Lublin-Strasbourg Drop (LSD), the Yukawa-folded (YF) single-particle potential and a monopole pairing force. The PES are presented and analysed in detail for even-even Plutonium isotopes with A = 236-246. They reveal deep asymmetric valleys. The fission-fragment mass and TKE distributions are obtained from the ground state of a collective Hamiltonian computed within the Born-Oppenheimer approximation, in the WKB approach by introducing a neck-dependent fission probability. The calculated mass and total kinetic energy distributions are found in good agreement with the data.

Absolute total and partial dissociative cross sections of pyrimidine at electron and proton intermediate impact velocities

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

Wolff, Wania, E-mail: wania@if.ufrj.br; Luna, Hugo; Sigaud, Lucas

Absolute total non-dissociative and partial dissociative cross sections of pyrimidine were measured for electron impact energies ranging from 70 to 400 eV and for proton impact energies from 125 up to 2500 keV. MOs ionization induced by coulomb interaction were studied by measuring both ionization and partial dissociative cross sections through time of flight mass spectrometry and by obtaining the branching ratios for fragment formation via a model calculation based on the Born approximation. The partial yields and the absolute cross sections measured as a function of the energy combined with the model calculation proved to be a useful toolmore » to determine the vacancy population of the valence MOs from which several sets of fragment ions are produced. It was also a key point to distinguish the dissociation regimes induced by both particles. A comparison with previous experimental results is also presented.« less

Generalized One-Band Model Based on Zhang-Rice Singlets for Tetragonal CuO

NASA Astrophysics Data System (ADS)

Hamad, I. J.; Manuel, L. O.; Aligia, A. A.

2018-04-01

Tetragonal CuO (T-CuO) has attracted attention because of its structure similar to that of the cuprates. It has been recently proposed as a compound whose study can give an end to the long debate about the proper microscopic modeling for cuprates. In this work, we rigorously derive an effective one-band generalized t -J model for T-CuO, based on orthogonalized Zhang-Rice singlets, and make an estimative calculation of its parameters, based on previous ab initio calculations. By means of the self-consistent Born approximation, we then evaluate the spectral function and the quasiparticle dispersion for a single hole doped in antiferromagnetically ordered half filled T-CuO. Our predictions show very good agreement with angle-resolved photoemission spectra and with theoretical multiband results. We conclude that a generalized t -J model remains the minimal Hamiltonian for a correct description of single-hole dynamics in cuprates.

Approximate non-linear multiparameter inversion for multicomponent single and double P-wave scattering in isotropic elastic media

NASA Astrophysics Data System (ADS)

Ouyang, Wei; Mao, Weijian

2018-03-01

An asymptotic quadratic true-amplitude inversion method for isotropic elastic P waves is proposed to invert medium parameters. The multicomponent P-wave scattered wavefield is computed based on a forward relationship using second-order Born approximation and corresponding high-frequency ray theoretical methods. Within the local double scattering mechanism, the P-wave transmission factors are elaborately calculated, which results in the radiation pattern for P-waves scattering being a quadratic combination of the density and Lamé's moduli perturbation parameters. We further express the elastic P-wave scattered wavefield in a form of generalized Radon transform (GRT). After introducing classical backprojection operators, we obtain an approximate solution of the inverse problem by solving a quadratic non-linear system. Numerical tests with synthetic data computed by finite-differences scheme demonstrate that our quadratic inversion can accurately invert perturbation parameters for strong perturbations, compared with the P-wave single-scattering linear inversion method. Although our inversion strategy here is only syncretized with P-wave scattering, it can be extended to invert multicomponent elastic data containing both P-wave and S-wave information.

Approximate nonlinear multiparameter inversion for multicomponent single and double P-wave scattering in isotropic elastic media

NASA Astrophysics Data System (ADS)

Ouyang, Wei; Mao, Weijian

2018-07-01

An asymptotic quadratic true-amplitude inversion method for isotropic elastic P waves is proposed to invert medium parameters. The multicomponent P-wave scattered wavefield is computed based on a forward relationship using second-order Born approximation and corresponding high-frequency ray theoretical methods. Within the local double scattering mechanism, the P-wave transmission factors are elaborately calculated, which results in the radiation pattern for P-wave scattering being a quadratic combination of the density and Lamé's moduli perturbation parameters. We further express the elastic P-wave scattered wavefield in a form of generalized Radon transform. After introducing classical backprojection operators, we obtain an approximate solution of the inverse problem by solving a quadratic nonlinear system. Numerical tests with synthetic data computed by finite-differences scheme demonstrate that our quadratic inversion can accurately invert perturbation parameters for strong perturbations, compared with the P-wave single-scattering linear inversion method. Although our inversion strategy here is only syncretized with P-wave scattering, it can be extended to invert multicomponent elastic data containing both P- and S-wave information.

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

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

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« less

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

Passive microwave remote sensing of an anisotropic random-medium layer

NASA Technical Reports Server (NTRS)

Lee, J. K.; Kong, J. A.

1985-01-01

The principle of reciprocity is invoked to calculate the brightness temperatures for passive microwave remote sensing of a two-layer anisotropic random medium. The bistatic scattering coefficients are first computed with the Born approximation and then integrated over the upper hemisphere to be subtracted from unity, in order to obtain the emissivity for the random-medium layer. The theoretical results are illustrated by plotting the emissivities as functions of viewing angles and polarizations. They are used to interpret remote sgnsing data obtained from vegetation canopy where the anisotropic random-medium model applies. Field measurements with corn stalks arranged in various configurations with preferred azimuthal directions are successfully interpreted with this model.

Track-structure simulations for charged particles.

PubMed

Dingfelder, Michael

2012-11-01

Monte Carlo track-structure simulations provide a detailed and accurate picture of radiation transport of charged particles through condensed matter of biological interest. Liquid water serves as a surrogate for soft tissue and is used in most Monte Carlo track-structure codes. Basic theories of radiation transport and track-structure simulations are discussed and differences compared to condensed history codes highlighted. Interaction cross sections for electrons, protons, alpha particles, and light and heavy ions are required input data for track-structure simulations. Different calculation methods, including the plane-wave Born approximation, the dielectric theory, and semi-empirical approaches are presented using liquid water as a target. Low-energy electron transport and light ion transport are discussed as areas of special interest.

Absolute cross-section measurements of inner-shell ionization

NASA Astrophysics Data System (ADS)

Schneider, Hans; Tobehn, Ingo; Ebel, Frank; Hippler, Rainer

1994-12-01

Cross section ratios for K- and L-shell ionization of thin silver and gold targets by positron and electron impact have been determined at projectile energies of 30 70 keV. The experimental results are confirmed by calculations in plane wave Born approximation (PWBA) which include an electron exchange term and account for the deceleration or acceleration of the incident projectile in the nuclear field of the target atom. We report first absolute cross sections for K- and L-shell ionization of silver and gold targets by lepton impact in the threshold region. We have measured the corresponding cross sections for electron (e-) impact with an electron gun and the same experimental set-up.

Single charge exchange between hydrogen-like projectiles and hydrogen atom: the post version of the BDW-4B approximation

NASA Astrophysics Data System (ADS)

Azizan, Sh; Shojaei, F.; Fathi, R.

2016-04-01

The post version of the four-body Born distorted wave method (BDW-4B) is applied to calculate the total cross section for single electron exchange in the collision of hydrogen-like projectiles with hydrogen atom. The post form of transition amplitude is obtained in terms of two-dimensional real integrals which can be computed numerically. This second-order theory which satisfies the correct boundary conditions is used for the collision of {{H}}, {{H}}{{{e}}}+, {{L}}{{{i}}}2+, {{{B}}}4+, {{{C}}}5+ with hydrogen atoms at intermediate and high impact energies. The validity of our results is assessed in comparison with available experimental data and other theories.

Triple differential cross sections of magnesium in doubly symmetric geometry

NASA Astrophysics Data System (ADS)

S, Y. Sun; X, Y. Miao; Xiang-Fu, Jia

2016-01-01

A dynamically screened three-Coulomb-wave (DS3C) method is applied to study the single ionization of magnesium by electron impact. Triple differential cross sections (TDCS) are calculated in doubly symmetric geometry at incident energies of 13.65, 17.65, 22.65, 27.65, 37.65, 47.65, 57.65, and 67.65 eV. Comparisons are made with experimental data and theoretical predictions from a three-Coulomb-wave function (3C) approach and distorted-wave Born approximation (DWBA). The overall agreement between the predictions of the DS3C model and the DWBA approach with the experimental data is satisfactory. Project supported by the National Natural Science Foundation of China (Grant No. 11274215).

Comment on “On the quantum theory of molecules” [J. Chem. Phys. 137, 22A544 (2012)

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

Sutcliffe, Brian T., E-mail: bsutclif@ulb.ac.be; Woolley, R. Guy

2014-01-21

In our previous paper [B. T. Sutcliffe and R. G. Woolley, J. Chem. Phys. 137, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schrödinger equation. In this Comment we suggest that the fundamental reason for the approximate nature of the Born-Oppenheimer model is the lack of a complete set of functions for the electronic space, and the need to describe the continuous spectrum using spectral projection.

Divergence of the total cross section for three body rearrangement collisions with coulomb interactions

NASA Technical Reports Server (NTRS)

Omidvar, K.

1972-01-01

Three charged particles 1, 2, 3 collide according to the reaction 1+(2+3) yields (1+3)+2, where (2+3) and (1+3) are hydrogenlike bound states. It is shown when (1+3) is in a highly excited state n, due to the repulsive potential, the cross section in the first Born approximation behaves as 1/n which makes the total cross section to diverge like ln n. The total cross sections in the higher orders of the Born approximation are similarly divergent logarithmically.

The novel support structure design of high stability for space borne primary reflector

NASA Astrophysics Data System (ADS)

Yu, Fei; Ding, Lin; Tan, Ting; Pei, Jing-yang.; Zhao, Xue-min; Bai, Shao-jun

2018-01-01

The novel support structure design of high stability for space borne primary mirror is presented. The structure is supported by a ball head support rod, for statically determinate support of reflector. The ball head assembly includes the supporting rod, nesting, bushing and other important parts. The liner bushing of the resistant material is used to fit for ball head approximated with the reflector material, and then the bad impact of thermal mismatch could be minimized to minimum. In order to ensure that the structure of the support will not be damaged, the glue spots for limitation is added around the reflector, for position stability of reflector. Through analysis and calculation, it can be seen that the novel support structure would not transfer the external stresses to the reflector, and the external stresses usually result from thermal mismatch and assembly misalignment. The novel method is useful for solving the problem of the bad influence form thermal stress and assembly force. In this paper, the supporting structure is introduced and analyzed in detail. The simulation results show that the ball head support reflector works more stably.

Interpreting the Coulomb-field approximation for generalized-Born electrostatics using boundary-integral equation theory.

PubMed

Bardhan, Jaydeep P

2008-10-14

The importance of molecular electrostatic interactions in aqueous solution has motivated extensive research into physical models and numerical methods for their estimation. The computational costs associated with simulations that include many explicit water molecules have driven the development of implicit-solvent models, with generalized-Born (GB) models among the most popular of these. In this paper, we analyze a boundary-integral equation interpretation for the Coulomb-field approximation (CFA), which plays a central role in most GB models. This interpretation offers new insights into the nature of the CFA, which traditionally has been assessed using only a single point charge in the solute. The boundary-integral interpretation of the CFA allows the use of multiple point charges, or even continuous charge distributions, leading naturally to methods that eliminate the interpolation inaccuracies associated with the Still equation. This approach, which we call boundary-integral-based electrostatic estimation by the CFA (BIBEE/CFA), is most accurate when the molecular charge distribution generates a smooth normal displacement field at the solute-solvent boundary, and CFA-based GB methods perform similarly. Conversely, both methods are least accurate for charge distributions that give rise to rapidly varying or highly localized normal displacement fields. Supporting this analysis are comparisons of the reaction-potential matrices calculated using GB methods and boundary-element-method (BEM) simulations. An approximation similar to BIBEE/CFA exhibits complementary behavior, with superior accuracy for charge distributions that generate rapidly varying normal fields and poorer accuracy for distributions that produce smooth fields. This approximation, BIBEE by preconditioning (BIBEE/P), essentially generates initial guesses for preconditioned Krylov-subspace iterative BEMs. Thus, iterative refinement of the BIBEE/P results recovers the BEM solution; excellent agreement is obtained in only a few iterations. The boundary-integral-equation framework may also provide a means to derive rigorous results explaining how the empirical correction terms in many modern GB models significantly improve accuracy despite their simple analytical forms.

Exploring the limits of the self-consistent Born approximation for inelastic electronic transport

NASA Astrophysics Data System (ADS)

Lee, William; Jean, Nicola; Sanvito, Stefano

2009-02-01

The nonequilibrium Green’s function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so-called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength α chosen as a free parameter. As model devices we consider Au monatomic chains and a H2 molecule sandwiched between Pt electrodes. In both cases, our self-consistent calculations demonstrate a breakdown of the SCBA for large α and we identify a weak and a strong-coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong-coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. These are entirely due to the large contribution of the Hartree self-energy and completely disappear when this is neglected. We attribute this feature to the breakdown of the perturbative expansion leading to the SCBA.

A review of electron-nucleus bremsstrahlung cross sections between 1 and 10 MeV

NASA Astrophysics Data System (ADS)

Mangiarotti, A.; Martins, M. N.

2017-12-01

More than 80 years have passed since the first calculations of electron-nucleus bremsstrahlung cross sections were published by Sommerfeld, for non-relativistic electrons, and, independently, by Sauter, Bethe and Heitler, and Racah, for relativistic electrons. The Bethe-Heitler expression, that is based on the first Born approximation and includes the screening of the Coulomb field of the nucleus by the atomic electrons, has proven to work well at moderately high energies where the Landau-Pomeranchuk-Migdal effect is negligible. We review the current theoretical and experimental status with a highlight on electrons with kinetic energies between 1 and 10 MeV. The choice is motivated by the peculiar difficulties present in this energy region, where it is necessary to treat simultaneously the interaction with the Coulomb field beyond the first Born approximation and the effect of screening. A fully numerical approach within the S-matrix formalism has proven to be extremely difficult above a few MeV, because the number of partial waves needed for an accurate evaluation is prohibitively large. Here we focus on analytic results, including the more complex ones employing the Furry-Sommerfeld-Maue wave functions and taking into account the next-to-leading order, and discuss the advantages and limitations in light of the best available data. The influence of multiple scattering in the target is investigated under the actual experimental conditions. A comparison with the widely used cross section tabulations by Seltzer and Berger is also presented.

Toward a generation free of tuberculosis: TB disease and infection in individuals of college age in the United States.

PubMed

Shah, N S; Flood-Bryzman, A; Jeffries, C; Scott, J

2018-01-01

To assess the magnitude of active TB disease and latent TB infection (LTBI) in young adults of college age. Individuals who were aged 18-24 years in 2011 were used as a proxy for college students. Active TB cases reported to the 2011 US National TB Surveillance System (NTSS) were included. LTBI prevalence was calculated from the 2011-2012 National Health and Nutrition Examination Survey. The 2011 American Community Survey was used to calculate population denominators. Analyses were stratified by nativity. Active TB disease incidence among persons aged 18-24 years was 2.82/100,000, 18.8/100,000 among foreign-born individuals and 0.9/100,000 among US-born individuals. In 2011, 878 TB cases were reported; 629 (71.6%) were foreign-born. LTBI prevalence among persons of 18-24 years was 2.5%: 8.7% and 1.3% among foreign-born and US-born, respectively. Active screening and treatment programs for foreign-born young adults could identify TB cases earlier and provide an opportunity for prevention efforts.

Dynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methods.

PubMed

de Lima, Guilherme Ferreira; Duarte, Hélio Anderson; Pliego, Josefredo R

2010-12-09

A new dynamical discrete/continuum solvation model was tested for NH(4)(+) and OH(-) ions in water solvent. The method is similar to continuum solvation models in a sense that the linear response approximation is used. However, different from pure continuum models, explicit solvent molecules are included in the inner shell, which allows adequate treatment of specific solute-solvent interactions present in the first solvation shell, the main drawback of continuum models. Molecular dynamics calculations coupled with SCC-DFTB method are used to generate the configurations of the solute in a box with 64 water molecules, while the interaction energies are calculated at the DFT level. We have tested the convergence of the method using a variable number of explicit water molecules and it was found that even a small number of waters (as low as 14) are able to produce converged values. Our results also point out that the Born model, often used for long-range correction, is not reliable and our method should be applied for more accurate calculations.

Comparisons of Calculations with PARTRAC and NOREC: Transport of Electrons in Liquid Water

PubMed Central

Dingfelder, M.; Ritchie, R. H.; Turner, J. E.; Friedland, W.; Paretzke, H. G.; Hamm, R. N.

2013-01-01

Monte Carlo computer models that simulate the detailed, event-by-event transport of electrons in liquid water are valuable for the interpretation and understanding of findings in radiation chemistry and radiation biology. Because of the paucity of experimental data, such efforts must rely on theoretical principles and considerable judgment in their development. Experimental verification of numerical input is possible to only a limited extent. Indirect support for model validity can be gained from a comparison of details between two independently developed computer codes as well as the observable results calculated with them. In this study, we compare the transport properties of electrons in liquid water using two such models, PARTRAC and NOREC. Both use interaction cross sections based on plane-wave Born approximations and a numerical parameterization of the complex dielectric response function for the liquid. The models are described and compared, and their similarities and differences are highlighted. Recent developments in the field are discussed and taken into account. The calculated stopping powers, W values, and slab penetration characteristics are in good agreement with one another and with other independent sources. PMID:18439039

The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

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

Reimers, Jeffrey R.; Cai, Zheng-Li; Kobayashi, Rika

2014-10-06

We recently established a novel assignment of the visible absorption spectrum of chlorophyll-a that sees the two components Q{sub x} and Q{sub y} of the low-energy Q band as being intrinsically mixed by non-adiabatic coupling. This ended 50 years debate as to the nature of the Q bands, with prior discussion poised only in the language of the Born-Oppenheimer and Condon approximations. The new assignment presents significant ramifications for exciton transport and quantum coherence effects in photosystems. Results from state of the art electronic structure calculations have always been used to justify assignments, but quantitative inaccuracies and systematic failures havemore » historically limited usefulness. We examine the role of CAM-B3LYP time-dependent density-functional theory (TD-DFT) and Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) calculations in first showing that all previous assignments were untenable, in justifying the new assignment, in making some extraordinary predictions that were vindicated by the new assignment, and in then identifying small but significant anomalies in the extensive experimental data record.« less

Hyperspherical close-coupling calculations for charge-transfer cross sections in He2++H(1s) collisions at low energies

NASA Astrophysics Data System (ADS)

Liu, Chien-Nan; Le, Anh-Thu; Morishita, Toru; Esry, B. D.; Lin, C. D.

2003-05-01

A theory for ion-atom collisions at low energies based on the hyperspherical close-coupling (HSCC) method is presented. In hyperspherical coordinates the wave function is expanded in analogy to the Born-Oppenheimer approximation where the adiabatic channel functions are calculated with B-spline basis functions while the coupled hyperradial equations are solved by a combination of R-matrix propagation and the slow/smooth variable discretization method. The HSCC method is applied to calculate charge-transfer cross sections for He2++H(1s)→He+(n=2)+H+ reactions at center-of-mass energies from 10 eV to 4 keV. The results are shown to be in general good agreement with calculations based on the molecular orbital (MO) expansion method where electron translation factors (ETF’s) or switching functions have been incorporated in each MO. However, discrepancies were found at very low energies. It is shown that the HSCC method can be used to study low-energy ion-atom collisions without the need to introduce the ad hoc ETF’s, and the results are free from ambiguities associated with the traditional MO expansion approach.

Creation of quantum steering by interaction with a common bath

NASA Astrophysics Data System (ADS)

Sun, Zhe; Xu, Xiao-Qiang; Liu, Bo

2018-05-01

By applying the hierarchy equation method, we computationally study the creation of quantum steering in a two-qubit system interacting with a common bosonic bath. The calculation does not adopt conventional approximate approaches, such as the Born, Markov, rotating-wave, and other perturbative approximations. Three kinds of quantum steering, i.e., Einstein-Podolsky-Rosen steering (EPRS), temporal steering (TS), and spatiotemporal steering (STS), are considered. Since the initial state of the two qubits is chosen as a product state, there does not exist EPRS at the beginning. During the evolution, we find that STS as well as EPRS are generated at the same time. An inversion relationship between STS and TS is revealed. By varying the system-bath coupling strength from weak to ultrastrong regimes, we find the nonmonotonic dependence of STS, TS, and EPRS on the coupling strength. It is interesting to study the dynamics of the three kinds of quantum steering by using an exactly numerical method, which is not considered in previous researches.

Measurements of the scattering of sound by a line vortex

NASA Technical Reports Server (NTRS)

Horne, W. C.

1983-01-01

This paper presents measurements of the phase and magnitude of the scattered field arising from the incidence of a monochromatic plane sound field as a steady vortex. The amplitude of the scattered field was found to vary linearly with the vortex strength, and with the incident wave amplitude and frequency as predicted by solutions based on the Born approximation. The scattered field was observed to be nonsingular in the incidence direction, and this was similar to predictions by the Parabolic Equation Method (PEM) rather than the Born approximation, which predicts singular behavior in the incidence direction.

Initial results from the Caltech/DSRI balloon-borne isotope experiment

NASA Technical Reports Server (NTRS)

Schindler, S. M.; Buffington, A.; Christian, E. C.; Grove, J. E.; Lau, K. H.; Stone, E. C.; Rasmussen, I. L.; Laursen, S.

1985-01-01

The Caltech/DSRI balloon-borne High Energy Isotope Spectrometer Telescope (HEIST) was flown successfully from Palestine, Texas on 14 May 1984. The experiment was designed to measure cosmic ray isotopic abundances from neon through iron, with incident particle energies from approximately 1.5 to 2.2 GeV/nucleon, depending on the element. During approximately 38 hours at float altitude, 10 to the 5th events were recorded with Z or = 6 and incident energies 1.5 GeV/nucleon. We present results from the ongoing data analysis associated with both the pre-flight Bevalac calibration and the flight data.

Semiempirical evaluation of post-Hartree-Fock diagonal-Born-Oppenheimer corrections for organic molecules.

PubMed

Mohallem, José R

2008-04-14

Recent post-Hartree-Fock calculations of the diagonal-Born-Oppenheimer correction empirically show that it behaves quite similar to atomic nuclear mass corrections. An almost constant contribution per electron is identified, which converges with system size for specific series of organic molecules. This feature permits pocket-calculator evaluation of the corrections within thermochemical accuracy (10(-1) mhartree or kcal/mol).

Optical-model potential for electron and positron elastic scattering by atoms

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

Salvat, Francesc

2003-07-01

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkurmore » approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from {approx}100 eV up to {approx}5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.« less

Numerical Integration Techniques for Curved-Element Discretizations of Molecule–Solvent Interfaces

PubMed Central

Bardhan, Jaydeep P.; Altman, Michael D.; Willis, David J.; Lippow, Shaun M.; Tidor, Bruce; White, Jacob K.

2012-01-01

Surface formulations of biophysical modeling problems offer attractive theoretical and computational properties. Numerical simulations based on these formulations usually begin with discretization of the surface under consideration; often, the surface is curved, possessing complicated structure and possibly singularities. Numerical simulations commonly are based on approximate, rather than exact, discretizations of these surfaces. To assess the strength of the dependence of simulation accuracy on the fidelity of surface representation, we have developed methods to model several important surface formulations using exact surface discretizations. Following and refining Zauhar’s work (J. Comp.-Aid. Mol. Des. 9:149-159, 1995), we define two classes of curved elements that can exactly discretize the van der Waals, solvent-accessible, and solvent-excluded (molecular) surfaces. We then present numerical integration techniques that can accurately evaluate nonsingular and singular integrals over these curved surfaces. After validating the exactness of the surface discretizations and demonstrating the correctness of the presented integration methods, we present a set of calculations that compare the accuracy of approximate, planar-triangle-based discretizations and exact, curved-element-based simulations of surface-generalized-Born (sGB), surface-continuum van der Waals (scvdW), and boundary-element method (BEM) electrostatics problems. Results demonstrate that continuum electrostatic calculations with BEM using curved elements, piecewise-constant basis functions, and centroid collocation are nearly ten times more accurate than planartriangle BEM for basis sets of comparable size. The sGB and scvdW calculations give exceptional accuracy even for the coarsest obtainable discretized surfaces. The extra accuracy is attributed to the exact representation of the solute–solvent interface; in contrast, commonly used planar-triangle discretizations can only offer improved approximations with increasing discretization and associated increases in computational resources. The results clearly demonstrate that our methods for approximate integration on an exact geometry are far more accurate than exact integration on an approximate geometry. A MATLAB implementation of the presented integration methods and sample data files containing curved-element discretizations of several small molecules are available online at http://web.mit.edu/tidor. PMID:17627358

131 iodine gamma dose determination in the thyroid gland using two geometrical shapes: a comparative study

NASA Astrophysics Data System (ADS)

Betka, A.; Bentabet, A.; Azbouche, A.; Fenineche, N.; Adjiri, A.; Dib, A.

2015-05-01

In order to study the internal gamma dose, we used a Monte Carlo code ‘Penelope’ simulation with two geometrical models (cylindrical and spherical). The deposited energy was determined via the loss of energy calculated from the quantum theory for inelastic collisions based on the first-order (plane-wave) Born approximation for charged particles with individual atoms and molecules. Our results show that the cylindrical geometry is more suitable for carrying out such a study. Moreover, we developed an analytical expression for the 131 iodine gamma dose (the energy deposited per photon absorbed dose). This latter could be considered as an important tool for evaluating the gamma dose without going through stochastic models.

Gate-controlled current and inelastic electron tunneling spectrum of benzene: a self-consistent study.

PubMed

Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y

2011-04-14

We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.

Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters

NASA Astrophysics Data System (ADS)

Bubin, Sergiy; Adamowicz, Ludwik

2006-06-01

In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters.

PubMed

Bubin, Sergiy; Adamowicz, Ludwik

2006-06-14

In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programmed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation.

Cross sections and rate coefficients for excitation of Δn = 1 transitions in Li-like ions with 6 < Z < 42.

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, M. S.; Kato, T.

Excitation cross sections and rate coefficients by electron impact were calculated for the 1s22s - 1s2s2p, 1s22s - 1s2s2 and 1s22s - 1s2p2 transitions of the Li-like ions (C IV, N V, O VI, Ne VIII, Mg X, Al XI, Si XII, S XIV, Ar XVI, Ca XVIII, Ti XX, Fe XXIV, Ni XXVI, Zn XXVIII, Ge XXX, Se XXXII, Kr XXXIIV and Mo XXXX) by a Coulomb-Born approximation with exchange and including relativistic effects and configuration interactions. Level energies, mixing coefficients and transition wavelengths and probabilities were also computed.

One-jet inclusive cross section at order a(s)-cubed - Gluons only

NASA Technical Reports Server (NTRS)

Ellis, Stephen D.; Kunszt, Zoltan; Soper, Davison E.

1989-01-01

A complete calculation of the hadron jet cross-section at one order beyond the Born approximation is performed for the simplified case in which there are only gluons. The general structure of the differences from the lowest-order cross-section are described. This step allows two important improvements in the understanding of the theoretical hadron jet cross-section: first, the cross section at this order displays explicit dependence on the jet cone size, so that explicit account can be taken of the differences in jet definitions employed by different experiments; second, the magnitude of the uncertainty of the theoretical cross-section due to the arbitrary choice of the factorization scale has been reduced by a factor of two to three.

Coherent states, quantum gravity, and the Born-Oppenheimer approximation. I. General considerations

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

Stottmeister, Alexander, E-mail: alexander.stottmeister@gravity.fau.de; Thiemann, Thomas, E-mail: thomas.thiemann@gravity.fau.de

2016-06-15

This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity framework, especially the canonical formulation of the latter. The analysis presented here fits into a rather general framework and offers a solution to the problem of applying the usual Born-Oppenheimer ansatz for molecular (or structurally analogous) systems to more general quantum systems (e.g., spin-orbit models) by means of space adiabatic perturbation theory. The proposed solution is applied to a simple, finite dimensional model of interacting spin systems,more » which serves as a non-trivial, minimal model of the aforesaid problem. Furthermore, it is explained how the content of this article and its companion affect the possible extraction of quantum field theory on curved spacetime from loop quantum gravity (including matter fields).« less

Studies of porous anodic alumina using spin echo scattering angle measurement

NASA Astrophysics Data System (ADS)

Stonaha, Paul

The properties of a neutron make it a useful tool for use in scattering experiments. We have developed a method, dubbed SESAME, in which specially designed magnetic fields encode the scattering signal of a neutron beam into the beam's average Larmor phase. A geometry is presented that delivers the correct Larmor phase (to first order), and it is shown that reasonable variations of the geometry do not significantly affect the net Larmor phase. The solenoids are designed using an analytic approximation. Comparison of this approximate function with finite element calculations and Hall probe measurements confirm its validity, allowing for fast computation of the magnetic fields. The coils were built and tested in-house on the NBL-4 instrument, a polarized neutron reflectometer whose construction is another major portion of this work. Neutron scattering experiments using the solenoids are presented, and the scattering signal from porous anodic alumina is investigated in detail. A model using the Born Approximation is developed and compared against the scattering measurements. Using the model, we define the necessary degree of alignment of such samples in a SESAME measurement, and we show how the signal retrieved using SESAME is sensitive to range of detectable momentum transfer.

Expressive Language in Preschoolers Born Preterm: Results of Language Sample Analysis and Standardized Assessment

ERIC Educational Resources Information Center

Imgrund, Caitlin

2017-01-01

Children born preterm constitute one of the largest populations of children at risk for the development of language impairments. A little over one in ten pregnancies result in a preterm birth and approximately 25% of these children go on to experience subsequent difficulties with language (CDC, 2015; Foster-Cohen, Friesen, Champion, &…

Immunological control of ticks and tick-borne diseases that impact cattle health and production in Mexico

USDA-ARS?s Scientific Manuscript database

The cattle industry is one of the most important agroeconomic activities in Mexico. The national herd is estimated to include approximately 33.5 million head of cattle. Ticks and tick-borne diseases are principal factors with a negative impact on cattle health and production in Mexico. The most econ...

Application of theoretical models to active and passive remote sensing of saline ice

NASA Technical Reports Server (NTRS)

Han, H. C.; Kong, J. A.; Shin, R. T.; Nghiem, S. V.; Kwok, R.

1992-01-01

The random medium model is used to interpret the polarimetric active and passive measurements of saline ice. The ice layer is described as a host ice medium embedded with randomly distributed inhomogeneities, and the underlying sea water is considered as a homogeneous half-space. The scatterers in the ice layer are modeled with an ellipsoidal correlation function. The orientation of the scatterers is vertically aligned and azimuthally random. The strong permittivity fluctuation theory is used to calculate the effective permittivity and the distorted Born approximation is used to obtain the polarimetric scattering coefficients. Thermal emissions based on the reciprocity and energy conservation principles are calculated. The effects of the random roughness at the air-ice, and ice-water interfaces are explained by adding the surface scattering to the volume scattering return incoherently. The theoretical model, which has been successfully applied to analyze the radar backscatter data of first-year sea ice, is used to interpret the measurements performed in the Cold Regions Research and Engineering Laboratory's CRRELEX program.

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

Projectile-charge dependence of the differential cross section for the ionization of argon atoms at 1 keV

NASA Astrophysics Data System (ADS)

Purohit, G.; Kato, D.

2017-10-01

The single ionization triple differential cross sections (TDCS) of the Ar (3 p ) atoms are reported for the positron and electron impact at 1 keV. The calculated cross sections have been obtained using distorted wave Born approximation (DWBA) approach for the average ejected electron energies 13 and 26 eV at different momentum transfer conditions. The present attempt is helpful to probe the information on the TDCS trends for the particle-matter and antiparticle-matter interactions and to analyze the recent measurements [Phy. Rev. A 95, 062703 (2017), 10.1103/PhysRevA.95.062703]. The binary electron emission is enhanced while the recoil emission is decreased for the positron impact relative to the electron impact in the DWBA calculation results. Systematic shift of peaks, shifting away from the momentum transfer direction for positron impact and shifting towards each other for electron impact, is observed with increasing momentum transfer.

24Mg(p, α) 21Na reaction study for spectroscopy of 21Na

DOE PAGES

Cha, S. M.; Chae, K. Y.; Kim, A.; ...

2015-11-03

The Mg-24(p, alpha)Na-21 reaction was measured at the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory in order to better constrain the spins and parities of the energy levels in Na-21 for the astrophysically important F-17(alpha, p)Ne-20 reaction rate calculation. 31-MeV proton beams from the 25-MV tandem accelerator and enriched Mg-24 solid targets were used. When recoiling He-4 particles from the Mg-24(p, alpha)Na-21 reaction we used a highly segmented silicon detector array to detect them; it measured the yields of He-4 particles over a range of angles simultaneously. A observed a new level at 6661 ± 5 keVmore » in the present work. The extracted angular distributions for the first four levels of Na-21 and the results from distorted wave Born approximation (DWBA) calculations were compared to verify and extract the angular momentum transfer.« less

On the Feasibility of Studying Shortwave Aerosol Radiative Forcing of Climate Using Dual-Wavelength Aerosol Backscatter Lidar

NASA Technical Reports Server (NTRS)

Redemann, Jens; Russell, Philip B.; Winker, David M.; McCormick, M. Patrick; Hipskind, R. Stephen (Technical Monitor)

2000-01-01

The current low confidence in the estimates of aerosol-induced perturbations of Earth's radiation balance is caused by the highly non-uniform compositional, spatial and temporal distributions of tropospheric aerosols on a global scale owing to their heterogeneous sources and short lifetimes. Nevertheless, recent studies have shown that the inclusion of aerosol effects in climate model calculations can improve agreement with observed spatial and temporal temperature distributions. In light of the short lifetimes of aerosols, determination of their global distribution with space-borne sensors seems to be a necessary approach. Until recently, satellite measurements of tropospheric aerosols have been approximate and did not provide the full set of information required to determine their radiative effects. With the advent of active aerosol remote sensing from space (e.g., PICASSO-CENA), the applicability fo lidar-derived aerosol 180 deg -backscatter data to radiative flux calculations and hence studies of aerosol effects on climate needs to be investigated.

The use and costs of health and social services in patients with longstanding substance abuse

PubMed Central

2013-01-01

Background Persons with longstanding substance abuse might become increasingly dependent on help by the public, eventually requiring permanent care. In 2006 the municipality of Stavanger established a so-called addiction ward for these clients, comprising 17 beds at the largest municipal nursing home. We assumed that the residents of this ward were high consumers of health care and social services during the last months preceding their admission. The aim of the study was to register the type and extent of services that were claimed by this client group during the last six months prior to admission, and to calculate the costs that were caused. Further, we estimated the incremental costs for nursing home placement. Methods In 15 residents from the addiction ward the use of all welfare services during the six months prior to admission were registered. Costs were calculated by unit costs from a municipal, national and societal perspective. Results Mean total costs during this period were €32 474. Approximately half of these costs were borne by state-funded institutions, and half were borne by the municipality. The clients used a great variety of services aimed at subsistence, health care and support in independent living, while services aimed at drug withdrawal were not claimed. There was no correlation between costs and the level of functioning. The incremental costs for nursing home admission were borne by the municipalities. Conclusion Persons with longstanding substance abuse represent a group with a high use of welfare resources and hence cause high costs. However, our findings do not indicate any correlation between the amount of services rendered and the level of functioning. Further research should focus on the identification of the clients’ need for support in order to facilitate targeted interventions that might prevent further deterioration and, finally, the need for permanent care. PMID:23692822

Comparing the role of the height of men and women in the marriage market.

PubMed

Yamamura, Eiji; Tsutsui, Yoshiro

2017-08-01

This paper explores how the role of men and women's height in the marriage market has changed across generations. Using individual-level data from Japan, we compared the effect of height on marriages between men and women, and investigated how the effect of height on marriage has changed across generations. Our key findings are: (1) for men born before 1965, a 1% increase in height led to an approximately 0.56% increase in the probability of being married. Conversely, for women born before 1965, a 1% increase in height led to an approximately 0.56% decrease in the probability of being married. (2) For men born in or after 1965, a 1% increase in height led to an approximately 1.05% (0.18%) increase (decrease) in the probability of being married (divorced). However, the height effect was not present for women. Japan experienced astounding economic development after World War II, which resulted in changes in its economic and social structure. These changes may have also altered the role of height for Japanese men and women in the marriage market. Copyright © 2017 Elsevier B.V. All rights reserved.

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

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

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

Track structure simulations at relativistic energies: an update on cross section calculations

NASA Astrophysics Data System (ADS)

Dingfelder, Michael

Charged particle track structure simulations follow the primary, as well as all (produced) sec-ondary particles in an event-by-event matter, from starting or ejection energies down to total stopping. They provide detailed information on the spacial distributions of energy depositions, interaction types, and radical species produced. These quantities provide a starting point to describe the interaction of the radiation with matter of biological interest and to explore and estimate the effects of radiation quality on various biological responses of these systems. Of special interest is liquid water which serves as surrogate for soft tissue. Ionization and excitation cross sections for bare charged particles can be calculated within the framework of the (relativistic) plane-wave Born approximation or the (relativistic) Bethe approximation. Both theories rely on a realistic model of the dielectric response function of the material under consideration and need to address relativistic medium polarization effects like the Fermi-density effect in a consistent way. In this talk we will review and present new and updated aspects of charged particle cross section calculations for relativistic heavy ions with liquid water and other materials of biological interest. This includes an updated model for the dielectric response function of liquid water to better reflect new data from inelastic X-ray scattering (IXS) experiments using synchrotron radiation and a model for the dielectric response function of calcium, which serves as a bone surrogate. We will also discuss the implementation of relativistic effect, especially of the Fermi-density effect into the cross section calculations. This work is supported by the National Aeronautics and Space Administration (NASA), grant no. NNJ04HF39G.

Migration timing and parenting practices: Contributions to social development in preschoolers with foreign-born and native-born mothers

PubMed Central

Glick, Jennifer E.; Hanish, Laura D.; Yabiku, Scott T.; Bradley, Robert H.

2012-01-01

Little is known about how key aspects of parental migration or child-rearing history affect social development across children from immigrant families. Relying on data on approximately 6,400 children from the Early Childhood Longitudinal Study – Birth Cohort, analyses assessed the role of mothers’ age at migration on children’s social development in the United States (sociability and problem behaviors). Consistent with models of divergent adaptation and assimilation, the relationship between age at arrival and children’s social development is not linear. Parenting practices, observed when children were approximately 24 months of age, partially mediated the relation between mothers’ age at arrival and children’s social development reported at approximate age 48 months, particularly in the case of mothers who arrived as adults. PMID:22966921

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

Growth curves for twins in Slovenia.

PubMed

Bricelj, Katja; Blickstein, Isaac; Bržan-Šimenc, Gabrijela; Janša, Vid; Lučovnik, Miha; Verdenik, Ivan; Trojner-Bregar, Andreja; Tul, Nataša

2017-02-01

Abnormalities of fetal growth are more common in twins. We introduce the growth curves for monitoring fetal growth in twin pregnancies in Slovenia. Slovenian National Perinatal Information System for the period between 2002 and 2010 was used to calculate birth weight percentiles for all live born twins for each week from 22nd to 40th week. The calculated percentiles of birth weight for all live-born twins in Slovenia served as the basis for drawing 'growth' curves. The calculated growth curves for twins will help accurately diagnose small or large twin fetuses for their gestational age in the native central European population.

Migration Timing and Parenting Practices: Contributions to Social Development in Preschoolers with Foreign-Born and Native-Born Mothers

ERIC Educational Resources Information Center

Glick, Jennifer E.; Hanish, Laura D.; Yabiku, Scott T.; Bradley, Robert H.

2012-01-01

Little is known about how key aspects of parental migration or childrearing history affect social development across children from immigrant families. Relying on data on approximately 6,400 children from the Early Childhood Longitudinal Study-Birth Cohort, analyses assessed the role of mother's age at migration on children's social development in…

CMB weak-lensing beyond the Born approximation: a numerical approach

NASA Astrophysics Data System (ADS)

Fabbian, Giulio; Calabrese, Matteo; Carbone, Carmelita

2018-02-01

We perform a complete study of the gravitational lensing effect beyond the Born approximation on the Cosmic Microwave Background (CMB) anisotropies using a multiple-lens raytracing technique through cosmological N-body simulations of the DEMNUni suite. The impact of second-order effects accounting for the non-linear evolution of large-scale structures is evaluated propagating for the first time the full CMB lensing jacobian together with the light rays trajectories. We carefully investigate the robustness of our approach against several numerical effects in the raytracing procedure and in the N-body simulation itself, and find no evidence of large contaminations. We discuss the impact of beyond-Born corrections on lensed CMB observables, and compare our results with recent analytical predictions that appeared in the literature, finding a good agreement, and extend these results to smaller angular scales. We measure the gravitationally-induced CMB polarization rotation that appears in the geodesic equation at second order, and compare this result with the latest analytical predictions. We then present the detection prospect of beyond-Born effects with the future CMB-S4 experiment. We show that corrections to the temperature power spectrum can be measured only if a good control of the extragalactic foregrounds is achieved. Conversely, the beyond-Born corrections on E and B-modes power spectra will be much more difficult to detect.

Calculation of organ doses in x-ray examinations of premature babies

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

Smans, Kristien; Tapiovaara, Markku; Cannie, Mieke

Lung disease represents one of the most life-threatening conditions in prematurely born children. In the evaluation of the neonatal chest, the primary and most important diagnostic study is the chest radiograph. Since prematurely born children are very sensitive to radiation, those radiographs may lead to a significant radiation detriment. Knowledge of the radiation dose is therefore necessary to justify the exposures. To calculate doses in the entire body and in specific organs, computational models of the human anatomy are needed. Using medical imaging techniques, voxel phantoms have been developed to achieve a representation as close as possible to the anatomicalmore » properties. In this study two voxel phantoms, representing prematurely born babies, were created from computed tomography- and magnetic resonance images: Phantom 1 (1910 g) and Phantom 2 (590 g). The two voxel phantoms were used in Monte Carlo calculations (MCNPX) to assess organ doses. The results were compared with the commercially available software package PCXMC in which the available mathematical phantoms can be downsized toward the prematurely born baby. The simple phantom-scaling method used in PCXMC seems to be sufficient to calculate doses for organs within the radiation field. However, one should be careful in specifying the irradiation geometry. Doses in organs that are wholly or partially outside the primary radiation field depend critically on the irradiation conditions and the phantom model.« less

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

PubMed

Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

2015-04-21

Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Performance of different theories for the angular distribution of bremsstrahlung produced by keV electrons incident upon a target

NASA Astrophysics Data System (ADS)

Omar, Artur; Andreo, Pedro; Poludniowski, Gavin

2018-07-01

Different theories of the intrinsic bremsstrahlung angular distribution (i.e., the shape function) have been evaluated using Monte Carlo calculations for various target materials and incident electron energies between 20 keV and 300 keV. The shape functions considered were the plane-wave first Born approximation cross sections (i) 2BS [high-energy result, screened nucleus], (ii) 2BN [general result, bare nucleus], (iii) KM [2BS modified to emulate 2BN], and (iv) SIM [leading term of 2BN]; (v) expression based on partial-waves expansion, KQP; and (vi) a uniform spherical distribution, UNI [a common approximation in certain analytical models]. The shape function was found to have an important impact on the bremsstrahlung emerging from thin foil targets in which the incident electrons undergo few elastic scatterings before exiting the target material. For thick transmission and reflection targets the type of shape function had less importance, as the intrinsic bremsstrahlung angular distribution was masked by the diffuse directional distribution of multiple scattered electrons. Predictions made using the 2BN and KQP theories were generally in good agreement, suggesting that the effect of screening and the constraints of the Born approximation on the intrinsic angular distribution may be acceptable. The KM and SIM shape functions deviated notably from KQP for low electron energies (< 50 keV), while 2BS and UNI performed poorly over most of the energy range considered; the 2BS shape function was found to be too forward-focused in emission, while UNI was not forward-focused enough. The results obtained emphasize the importance of the intrinsic bremsstrahlung angular distribution for theoretical predictions of x-ray emission, which is relevant in various applied disciplines, including x-ray crystallography, electron-probe microanalysis, security and industrial inspection, medical imaging, as well as low- and medium (orthovoltage) energy radiotherapy.

Geometric and optical properties of cirrus clouds inferred from three-year ground-based lidar and CALIOP measurements over Seoul, Korea

NASA Astrophysics Data System (ADS)

Kim, Yumi; Kim, Sang-Woo; Kim, Man-Hae; Yoon, Soon-Chang

2014-03-01

This study examines cirrus cloud top and bottom heights (CTH and CBH, respectively) and the associated optical properties revealed by ground-based lidar in Seoul (SNU-L), Korea, and space-borne Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), which were obtained during a three-year measurement period between July 2006 and June 2009. From two selected cases, we determined good agreement in CTH and CBH with cirrus cloud optical depth (COD) between ground-based lidar and space-borne CALIOP. In particular, CODs at a wavelength of 532 nm calculated from the three years of SNU-L and CALIOP measurements were 0.417 ± 0.394 and 0.425 ± 0.479, respectively. The fraction of COD lower than 0.1 was approximately 17% and 25% of the total SNU-L and CALIOP profiles, respectively, and approximately 50% of both lidar profiles were classified as sub-visual or optically thin such that COD was < 0.3. The mean depolarization ratio was estimated to be 0.30 ± 0.06 for SNU-L and 0.34 ± 0.08 for CALIOP. The monthly variation of CODs from SNU-L and CALIOP measurements was not distinct, whereas cirrus altitudes from both SNU-L and CALIOP showed distinct monthly variation. CALIOP observations showed that cirrus clouds reached the tropopause level in all months, whereas the up-looking SNU-L did not detect cirrus clouds near the tropopause in summer due to signal attenuation by underlying optically thick clouds. The cloud layer thickness (CLT) and COD showed a distinct linear relationship up to approximately 2 km of the CLT; however, the COD did not increase, but remained constant when the CLT was greater than 2.0 km. The ice crystal content, lidar signal attenuation, and the presence of multi-layered cirrus clouds may have contributed to this tendency.

Systematic analysis of inelastic α scattering off self-conjugate A =4 n nuclei

NASA Astrophysics Data System (ADS)

Adachi, S.; Kawabata, T.; Minomo, K.; Kadoya, T.; Yokota, N.; Akimune, H.; Baba, T.; Fujimura, H.; Fujiwara, M.; Funaki, Y.; Furuno, T.; Hashimoto, T.; Hatanaka, K.; Inaba, K.; Ishii, Y.; Itoh, M.; Iwamoto, C.; Kawase, K.; Maeda, Y.; Matsubara, H.; Matsuda, Y.; Matsuno, H.; Morimoto, T.; Morita, H.; Murata, M.; Nanamura, T.; Ou, I.; Sakaguchi, S.; Sasamoto, Y.; Sawada, R.; Shimizu, Y.; Suda, K.; Tamii, A.; Tameshige, Y.; Tsumura, M.; Uchida, M.; Uesaka, T.; Yoshida, H. P.; Yoshida, S.

2018-01-01

We systematically measured the differential cross sections of inelastic α scattering off self-conjugate A =4 n nuclei at two incident energies Eα=130 MeV and 386 MeV at Research Center for Nuclear Physics, Osaka University. The measured cross sections were analyzed by the distorted-wave Born-approximation (DWBA) calculation using the single-folding potentials, which are obtained by folding macroscopic transition densities with the phenomenological α N interaction. The DWBA calculation with the density-dependent α N interaction systematically overestimates the cross sections for the Δ L =0 transitions. However, the DWBA calculation using the density-independent α N interaction reasonably well describes all the transitions with Δ L =0 -4. We examined uncertainties in the present DWBA calculation stemming from the macroscopic transition densities, distorting potentials, phenomenological α N interaction, and coupled channel effects in 12C. It was found that the DWBA calculation is not sensitive to details of the transition densities nor the distorting potentials, and the phenomenological density-independent α N interaction gives reasonable results. The coupled-channel effects are negligibly small for the 21+ and 31- states in 12C, but not for the 02+ state. However, the DWBA calculation using the density-independent interaction at Eα=386 MeV is still reasonable even for the 02+ state. We concluded that the macroscopic DWBA calculations using the density-independent interaction are reliably applicable to the analysis of inelastic α scattering at Eα˜100 MeV /u .

Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential.

PubMed

Varandas, A J C; Sarkar, B

2011-05-14

Generalized Born-Oppenheimer equations including the geometrical phase effect are derived for three- and four-fold electronic manifolds in Jahn-Teller systems near the degeneracy seam. The method is readily extendable to N-fold systems of arbitrary dimension. An application is reported for a model threefold system, and the results are compared with Born-Oppenheimer (geometrical phase ignored), extended Born-Oppenheimer, and coupled three-state calculations. The theory shows unprecedented simplicity while depicting all features of more elaborated ones.

Extended pseudo-screen migration with multiple reference velocities

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

Huang, Lian-Jie; Fehler, M.C.

1997-11-01

The pseudo-screen propagator is a kind of one way wave propagation based on the local Born approximation. The problem of the propagator is that it is difficult to calculate the scattered fields when the velocity perturbation is large; not to mention the accuracy of the propagator. We develop an extended pseudo-screen propagator by introducing different reference velocities in different regions of a medium to ensure the condition of small perturbation. The exploding reflector data for a 2D slice of the SEG/EAEG 3D salt model is generated by a finite difference scheme to test the feasibility of the method. The migrationmore » result demonstrates that the method can handle severe lateral velocity variations and provides high quality images for complex structures.« less

Analisis fotometrico del cumulo abierto NGC 6611

NASA Astrophysics Data System (ADS)

Suarez Nunez, Johanna

2007-08-01

Matlab programs were designed to apply differential aperture photometry. Two images were taken with a charge-couple device ( CCD ) in the visible V and blue filters, to calculate physical parameters (the flux( f ), the apparent magnitude ( m V ) and its reddening corrected value ( V 0 ), color index ( B- V ) and ( B-V ) 0 , the log of effective temperature (log T eff ), the absolute magnitude ( M V ), the bolometric magnitude ( M B ) & log(L [low *] /[Special characters omitted.] )) of each studied star pertaining to the open cluster NGC 6611. Upon obtaining the parameters, the color-magnitude diagram was graphed and by fitting to the main sequence, the distance modulus and thus the distance to the cluster was found. The stars were assumed to be at the same distance and born at approximately the same moment.

Dynamic conductivity and plasmon profile of aluminum in the ultra-fast-matter regime

NASA Astrophysics Data System (ADS)

Dharma-wardana, M. W. C.

2016-06-01

We use an explicitly isochoric two-temperature theory to analyze recent x-ray laser scattering data for aluminum in the ultra-fast-matter (UFM) regime up to 6 eV. The observed surprisingly low conductivities are explained by including strong electron-ion scattering effects using the phase shifts calculated via the neutral-pseudo-atom model. The difference between the static conductivity for UFM-Al and equilibrium aluminum in the warm-dense matter state is clearly brought out by comparisons with available density-fucntional+molecular-dynamics simulations. Thus the applicability of the Mermin model to UFM is questioned. The static and dynamic conductivity, collision frequency, and the plasmon line shape, evaluated within the simplest Born approximation for UFM aluminum, are in good agreement with experiment.

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

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

NASA Astrophysics Data System (ADS)

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-01

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations.

PubMed

Ben-Asher, Anael; Moiseyev, Nimrod

2017-05-28

The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H 2 - in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H 2 - is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H 2 - with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

Schrödinger and Dirac solutions to few-body problems

NASA Astrophysics Data System (ADS)

Muolo, Andrea; Reiher, Markus

We elaborate on the variational solution of the Schrödinger and Dirac equations for small atomic and molecular systems without relying on the Born-Oppenheimer approximation. The all-particle equations of motion are solved in a numerical procedure that relies on the variational principle, Cartesian coordinates and parametrized explicitly correlated Gaussians functions. A stochastic optimization of the variational parameters allows the calculation of accurate wave functions for ground and excited states. Expectation values such as the radial and angular distribution functions or the dipole moment can be calculated. We developed a simple strategy for the elimination of the global translation that allows to generally adopt laboratory-fixed cartesian coordinates. Simple expressions for the coordinates and operators are then preserved throughout the formalism. For relativistic calculations we devised a kinetic-balance condition for explicitly correlated basis functions. We demonstrate that the kinetic-balance condition can be obtained from the row reduction process commonly applied to solve systems of linear equations. The resulting form of kinetic balance establishes a relation between all components of the spinor of an N-fermion system. ETH Zürich, Laboratorium für Physikalische Chemie, CH-8093 Zürich, Switzerland.

Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion.

PubMed

Albert, Julian; Falge, Mirjam; Gomez, Sandra; Sola, Ignacio R; Hildenbrand, Heiko; Engel, Volker

2015-07-28

We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

Communication: Vibrational and vibronic coherences in the two dimensional spectroscopy of coupled electron-nuclear motion

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

Albert, Julian; Falge, Mirjam; Hildenbrand, Heiko

2015-07-28

We theoretically investigate the photon-echo spectroscopy of coupled electron-nuclear quantum dynamics. Two situations are treated. In the first case, the Born-Oppenheimer (adiabatic) approximation holds. It is then possible to interpret the two-dimensional (2D) spectra in terms of vibrational motion taking place in different electronic states. In particular, pure vibrational coherences which are related to oscillations in the time-dependent third-order polarization can be identified. This concept fails in the second case, where strong non-adiabatic coupling leads to the breakdown of the Born-Oppenheimer-approximation. Then, the 2D-spectra reveal a complicated vibronic structure and vibrational coherences cannot be disentangled from the electronic motion.

Spatial Risk Assessments Based on Vector-Borne Disease Epidemiologic Data: Importance of Scale for West Nile Virus Disease in Colorado

PubMed Central

Winters, Anna M.; Eisen, Rebecca J.; Delorey, Mark J.; Fischer, Marc; Nasci, Roger S.; Zielinski-Gutierrez, Emily; Moore, Chester G.; Pape, W. John; Eisen, Lars

2010-01-01

We used epidemiologic data for human West Nile virus (WNV) disease in Colorado from 2003 and 2007 to determine 1) the degree to which estimates of vector-borne disease occurrence is influenced by spatial scale of data aggregation (county versus census tract), and 2) the extent of concordance between spatial risk patterns based on case counts versus incidence. Statistical analyses showed that county, compared with census tract, accounted for approximately 50% of the overall variance in WNV disease incidence, and approximately 33% for the subset of cases classified as West Nile neuroinvasive disease. These findings indicate that sub-county scale presentation provides valuable risk information for stakeholders. There was high concordance between spatial patterns of WNV disease incidence and case counts for census tract (83%) but not for county (50%) or zip code (31%). We discuss how these findings impact on practices to develop spatial epidemiologic data for vector-borne diseases and present data to stakeholders. PMID:20439980

Three-dimensional inversion of multisource array electromagnetic data

NASA Astrophysics Data System (ADS)

Tartaras, Efthimios

Three-dimensional (3-D) inversion is increasingly important for the correct interpretation of geophysical data sets in complex environments. To this effect, several approximate solutions have been developed that allow the construction of relatively fast inversion schemes. One such method that is fast and provides satisfactory accuracy is the quasi-linear (QL) approximation. It has, however, the drawback that it is source-dependent and, therefore, impractical in situations where multiple transmitters in different positions are employed. I have, therefore, developed a localized form of the QL approximation that is source-independent. This so-called localized quasi-linear (LQL) approximation can have a scalar, a diagonal, or a full tensor form. Numerical examples of its comparison with the full integral equation solution, the Born approximation, and the original QL approximation are given. The objective behind developing this approximation is to use it in a fast 3-D inversion scheme appropriate for multisource array data such as those collected in airborne surveys, cross-well logging, and other similar geophysical applications. I have developed such an inversion scheme using the scalar and diagonal LQL approximation. It reduces the original nonlinear inverse electromagnetic (EM) problem to three linear inverse problems. The first of these problems is solved using a weighted regularized linear conjugate gradient method, whereas the last two are solved in the least squares sense. The algorithm I developed provides the option of obtaining either smooth or focused inversion images. I have applied the 3-D LQL inversion to synthetic 3-D EM data that simulate a helicopter-borne survey over different earth models. The results demonstrate the stability and efficiency of the method and show that the LQL approximation can be a practical solution to the problem of 3-D inversion of multisource array frequency-domain EM data. I have also applied the method to helicopter-borne EM data collected by INCO Exploration over the Voisey's Bay area in Labrador, Canada. The results of the 3-D inversion successfully delineate the shallow massive sulfides and show that the method can produce reasonable results even in areas of complex geology and large resistivity contrasts.

Calculation of noncontact forces between silica nanospheres.

PubMed

Sun, Weifu; Zeng, Qinghua; Yu, Aibing

2013-02-19

Quantification of the interactions between nanoparticles is important in understanding their dynamic behaviors and many related phenomena. In this study, molecular dynamics simulation is used to calculate the interaction potentials (i.e., van der Waals attraction, Born repulsion, and electrostatic interaction) between two silica nanospheres of equal radius in the range of 0.975 to 5.137 nm. The results are compared with those obtained from the conventional Hamaker approach, leading to the development of modified formulas to calculate the van der Waals attraction and Born repulsion between nanospheres, respectively. Moreover, Coulomb's law is found to be valid for calculating the electrostatic potential between nanospheres. The developed formulas should be useful in the study of the dynamic behaviors of nanoparticle systems under different conditions.

Incidence of end-stage renal disease in overseas-born, compared with Australian-born, non-indigenous Australians.

PubMed

Stewart, John H; McCredie, Margaret R E; McDonald, Stephen P

2004-08-01

Barriers to immigration from non-European sources were relaxed in the 1970s. As a result, more Australians are now of Middle Eastern, Asian or Pacific Islander origin, rather than British or European. Currently, overseas-born persons comprise one-third of non-indigenous Australians with end-stage renal disease (ESRD). Using data recorded by the Australia and New Zealand Dialysis and Transplant (ANZDATA) Registry, age-standardized incidence rates were calculated for ESRD due to all causes and to certain primary renal diseases for all non-indigenous Australians who were aged over 15 years when first treated for ESRD between 1993 and 2001. Truncated age-standardized incidence rates were calculated for ESRD due to glomerulonephritis by type. Immigrants from the British Isles and 'rest of Europe' had less, and those from the Pacific Island nations, East/South-East Asia, Indian subcontinent, Middle East and Southern Europe more ESRD from all causes than the Australian-born. Two diseases accounted for most of the excess: Type 2 diabetic nephropathy and glomerulonephritis (the latter not significant for the Indian-born). There was a small excess (not always significant) of hypertensive/arteriopathic renal disease in Asian- and Middle Eastern-born persons. The East/South-East Asian-born had the highest rates of ESRD due to mesangial immunoglobulin A (IgA) disease and lupus nephritis, and the Middle Eastern-born the highest rates from focal sclerosing glomerulonephritis. For Australians born in the Pacific Island nations, Asia, the Middle East or Southern Europe, excess prevalence of, and/or susceptibility to, diseases that cause ESRD has more than offset any 'healthy migrant' effect.

Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals

NASA Astrophysics Data System (ADS)

Karasiev, V. V.; Trickey, S. B.; Harris, Frank E.

2006-10-01

Rapid calculation of Born-Oppenheimer (B-O) forces is essential for driving the so-called quantum region of a multi-scale molecular dynamics simulation. The success of density functional theory (DFT) with modern exchange-correlation approximations makes DFT an appealing choice for this role. But conventional Kohn-Sham DFT, even with various linear-scaling implementations, really is not fast enough to meet the challenge of complicated chemo-mechanical phenomena (e.g. stress-induced cracking in the presence of a solvent). Moreover, those schemes involve approximations that are difficult to check practically or to validate formally. A popular alternative, Car-Parrinello dynamics, does not guarantee motion on the B-O surface. Another approach, orbital-free DFT, is appealing but has proven difficult to implement because of the challenge of constructing reliable orbital-free (OF) approximations to the kinetic energy (KE) functional. To be maximally useful for multi-scale simulations, an OF-KE functional must be local (i.e. one-point). This requirement eliminates the two-point functionals designed to have proper linear-response behavior in the weakly inhomogeneous limit. In the face of these difficulties, we demonstrate that there is a way forward. By requiring only that the approximate functional deliver high-quality forces, by exploiting the “conjointness” hypothesis of Lee, Lee, and Parr, by enforcing a basic positivity constraint, and by parameterizing to a carefully selected, small set of molecules we are able to generate a KE functional that does a good job of describing various H q Si m O n clusters as well as CO (providing encouraging evidence of transferability). In addition to that positive result, we discuss several major negative results. First is definitive proof that the conjointness hypothesis is not correct, but nevertheless is useful. The second is the failure of a considerable variety of published KE functionals of the generalized gradient approximation type. Those functionals yield no minimum on the energy surface and give completely incorrect forces. In all cases, the problem can be traced to incorrect behavior of the functionals near the nuclei. Third, the seemingly obvious strategy of direct numerical fitting of OF-KE functional parameters to reproduce the energy surface of selected molecules is unsuccessful. The functionals that result are completely untransferable.

Energy conserving, linear scaling Born-Oppenheimer molecular dynamics.

PubMed

Cawkwell, M J; Niklasson, Anders M N

2012-10-07

Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended Lagrangian Born-Oppenheimer molecular dynamics formalism [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] yields microcanonical trajectories with the approximate forces obtained from the linear scaling method that exhibit no systematic drift over hundreds of picoseconds and which are indistinguishable from trajectories computed using exact forces.

Electron-ion collision rates in noble gas clusters irradiated by femtosecond laser pulse

NASA Astrophysics Data System (ADS)

Dey, R.; Roy, A. C.

2012-05-01

We report a theoretical analysis of electron-ion collision rates in xenon gas clusters irradiated by femtosecond laser pulses. The present analysis is based on the eikonal approximation (EA), the first Born approximation (FBA) and the classical (CL) methods. The calculations are performed using the plasma-screened Rogers potential introduced by Moll et al. [J. Phys. B. 43, 135103 (2010)] as well as the Debye potential for a wide range of experimental parameters. We find that the magnitudes of electron-ion collision frequency obtained in the EA do not fall as rapidly with the kinetic energy of electrons as in the FBA and CL methods for higher charge states of xenon ion (Xe8+ and Xe14+). Furthermore, EA shows that the effect of the inner structure of ion is most dominant for the lowest charge state of xenon ion (Xe1+). In the case of the present effective potential, FBA overestimates the CL results for all three different charge states of xenon, whereas for the Debye potential, both the FBA and CL methods predict collision frequencies which are nearly close to each other.

A Stochastic Tick-Borne Disease Model: Exploring the Probability of Pathogen Persistence.

PubMed

Maliyoni, Milliward; Chirove, Faraimunashe; Gaff, Holly D; Govinder, Keshlan S

2017-09-01

We formulate and analyse a stochastic epidemic model for the transmission dynamics of a tick-borne disease in a single population using a continuous-time Markov chain approach. The stochastic model is based on an existing deterministic metapopulation tick-borne disease model. We compare the disease dynamics of the deterministic and stochastic models in order to determine the effect of randomness in tick-borne disease dynamics. The probability of disease extinction and that of a major outbreak are computed and approximated using the multitype Galton-Watson branching process and numerical simulations, respectively. Analytical and numerical results show some significant differences in model predictions between the stochastic and deterministic models. In particular, we find that a disease outbreak is more likely if the disease is introduced by infected deer as opposed to infected ticks. These insights demonstrate the importance of host movement in the expansion of tick-borne diseases into new geographic areas.

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

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

Martínez, Enrique; Cawkwell, Marc J.; Voter, Arthur F.

Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached atmore » each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.« less

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics

DOE PAGES

Martínez, Enrique; Cawkwell, Marc J.; Voter, Arthur F.; ...

2015-04-21

Here, Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached atmore » each time step. Lastly, the thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.« less

Phenomenological Study of Interaction between Solar Acoustic Waves and Sunspots from Measured Scattered Wavefunctions

NASA Astrophysics Data System (ADS)

Yang, Ming-Hsu; Chou, Dean-Yi; Zhao, Hui; Liang, Zhi-Chao

2012-08-01

The solar acoustic waves around a sunspot are modified because of the interaction with the sunspot. The interaction can be viewed as that the sunspot, excited by the incident wave, generates the scattered wave, and the scattered wave is added to the incident wave to form the total wave around the sunspot. We define an interaction parameter, which could be complex, describing the interaction between the acoustic waves and the sunspot. The scattered wavefunction on the surface can be expressed as a two-dimensional integral of the product of the Green's function, the wavefunction, and the two-dimensional interaction parameter over the sunspot area for the Born approximation of different orders. We assume a simple model for the two-dimensional interaction parameter distribution: its absolute value is axisymmetric with a Gaussian distribution and its phase is a constant. The measured scattered wavefunctions of various modes for NOAAs 11084 and 11092 are fitted to the theoretical scattered wavefunctions to determine the three model parameters, magnitude, Gaussian radius, and phase, for the Born approximation of different orders. The three model parameters converge to some values at high-order Born approximations. The result of the first-order Born approximation is significantly different from the convergent value in some cases. The rate of convergence depends on the sunspot size and wavelength. It converges more rapidly for the smaller sunspot and longer wavelength. The magnitude increases with mode frequency and degree for each radial order. The Gaussian radius is insensitive to frequency and degree. The spatial range of the interaction parameter is greater than that of the continuum intensity deficit, but smaller than that of the acoustic power deficit of the sunspot. The phase versus phase speed falls into a small range. This suggests that the phase could be a function phase speed. NOAAs 11084 and 11092 have a similar magnitude and phase, although the ratio of their sizes is 0.75.

Bluues: a program for the analysis of the electrostatic properties of proteins based on generalized Born radii

PubMed Central

2012-01-01

Background The Poisson-Boltzmann (PB) equation and its linear approximation have been widely used to describe biomolecular electrostatics. Generalized Born (GB) models offer a convenient computational approximation for the more fundamental approach based on the Poisson-Boltzmann equation, and allows estimation of pairwise contributions to electrostatic effects in the molecular context. Results We have implemented in a single program most common analyses of the electrostatic properties of proteins. The program first computes generalized Born radii, via a surface integral and then it uses generalized Born radii (using a finite radius test particle) to perform electrostic analyses. In particular the ouput of the program entails, depending on user's requirement: 1) the generalized Born radius of each atom; 2) the electrostatic solvation free energy; 3) the electrostatic forces on each atom (currently in a dvelopmental stage); 4) the pH-dependent properties (total charge and pH-dependent free energy of folding in the pH range -2 to 18; 5) the pKa of all ionizable groups; 6) the electrostatic potential at the surface of the molecule; 7) the electrostatic potential in a volume surrounding the molecule; Conclusions Although at the expense of limited flexibility the program provides most common analyses with requirement of a single input file in PQR format. The results obtained are comparable to those obtained using state-of-the-art Poisson-Boltzmann solvers. A Linux executable with example input and output files is provided as supplementary material. PMID:22536964

Interpretation of ES, CS, and IOS approximations within a translational--internal coupling scheme. IV. ES and IOS molecule--molecule cross sections

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

Snider, R.F.; Parvatiyar, M.G.

1981-05-15

Properties of energy sudden and infinite order sudden translational--internal reduced S matrices are given for general molecule--molecule collisions. Formal similarities with the distorted wave Born approximation are discussed. Structural simplifications of energy dependent and kinetic cross sections associated with making the ES approximation are described. Conceptual difficulties associated with applying the ES and IOS approximations to kinetic processes dominated by energetically inelastic collisions are pointed out.

Birth Order and Injury-Related Infant Mortality in the U.S.

PubMed

Ahrens, Katherine A; Rossen, Lauren M; Thoma, Marie E; Warner, Margaret; Simon, Alan E

2017-10-01

The purpose of this study was to evaluate the risk of death during the first year of life due to injury, such as unintentional injury and homicide, by birth order in the U.S. Using national birth cohort-linked birth-infant death data (births, 2000-2010; deaths, 2000-2011), risks of infant mortality due to injury in second-, third-, fourth-, and fifth or later-born singleton infants were compared with first-born singleton infants. Risk ratios were estimated using log-binomial models adjusted for maternal age, marital status, race/ethnicity, and education. The statistical analyses were conducted in 2016. Approximately 40%, 32%, 16%, 7%, and 4% of singleton live births were first, second, third, fourth, and fifth or later born, respectively. From 2000 to 2011, a total of 15,866 infants died as a result of injury (approximately 1,442 deaths per year). Compared with first-born infants (2.9 deaths per 10,000 live births), second or later-born infants were at increased risk of infant mortality due to injury (second, 3.6 deaths; third, 4.2 deaths; fourth, 4.8 deaths; fifth or later, 6.4 deaths). The corresponding adjusted risk ratios were as follows: second, 1.84 (95% CI=1.76, 1.91); third, 2.42 (95% CI=2.30, 2.54); fourth, 2.96 (95% CI=2.77, 3.16); and fifth or later, 4.26 (95% CI=3.96, 4.57). Singleton infants born second or later were at increased risk of mortality due to injury during their first year of life in the U.S. This study's findings highlight the importance of investigating underlying mechanisms behind this increased risk. Published by Elsevier Inc.

Numerical Calculation Method for Prediction of Ground-borne Vibration near Subway Tunnel

NASA Astrophysics Data System (ADS)

Tsuno, Kiwamu; Furuta, Masaru; Abe, Kazuhisa

This paper describes the development of prediction method for ground-borne vibration from railway tunnels. Field measurement was carried out both in a subway shield tunnel, in the ground and on the ground surface. The generated vibration in the tunnel was calculated by means of the train/track/tunnel interaction model and was compared with the measurement results. On the other hand, wave propagation in the ground was calculated utilizing the empirical model, which was proposed based on the relationship between frequency and material damping coefficient α in order to predict the attenuation in the ground in consideration of frequency characteristics. Numerical calculation using 2-dimensinal FE analysis was also carried out in this research. The comparison between calculated and measured results shows that the prediction method including the model for train/track/tunnel interaction and that for wave propagation is applicable to the prediction of train-induced vibration propagated from railway tunnel.

BORN CROSS SECTIONS FOR INELASTIC SCATTERING OF ELECTRONS BY HYDROGEN ATOMS. III. 5s, 5p, 5d, 5f, 5g STATES

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

Milford, S.N.; Morrissey, J.J.; Scanlon, J.H.

1960-12-01

Born total cross sections were computed for the strong optically allowed transitions from n = 5 to n' = 6, at incident energies between 0.2 and 1361 ev. Thirty energy values were considered for the 5s to 6p and 5g to 6h cases, and nine for the other transitions. The cross sections obtained were larger than those of comparable transitions for lower n. The Bethe (dipole) approximation was also used, and was found to give good agreement with the Born results down to relatively low energies ( approx equal 3 ev). (auth)

Application of theoretical models to active and passive remote sensing of saline ice

NASA Technical Reports Server (NTRS)

Han, H. C.; Kong, Jin AU; Shin, Robert T.; Nghiem, Son V.; Kwok, R.

1992-01-01

The random medium model is used to interpret the polarimetric active and passive measurements of saline ice. The ice layer is described as a host ice medium embedded with randomly distributed inhomogeneities, and the underlying sea water is considered as a homogeneous half-space. The scatterers in the ice layer are modeled with an ellipsoidal correlation function. The orientation of the scatterers is vertically aligned and azimuthally random. The strong permittivity fluctuation theory is employed to calculate the effective permittivity and the distorted Born approximation is used to obtain the polarimetric scattering coefficients. We also calculate the thermal emissions based on the reciprocity and energy conservation principles. The effects of the random roughness at the air-ice, and ice-water interfaces are accounted for by adding the surface scattering to the volume scattering return incoherently. The above theoretical model, which has been successfully applied to analyze the radar backscatter data of the first-year sea ice near Point Barrow, AK, is used to interpret the measurements performed in the CRRELEX program.

Tidal disruption of open clusters in their parent molecular clouds

NASA Technical Reports Server (NTRS)

Long, Kevin

1989-01-01

A simple model of tidal encounters has been applied to the problem of an open cluster in a clumpy molecular cloud. The parameters of the clumps are taken from the Blitz, Stark, and Long (1988) catalog of clumps in the Rosette molecular cloud. Encounters are modeled as impulsive, rectilinear collisions between Plummer spheres, but the tidal approximation is not invoked. Mass and binding energy changes during an encounter are computed by considering the velocity impulses given to individual stars in a random realization of a Plummer sphere. Mean rates of mass and binding energy loss are then computed by integrating over many encounters. Self-similar evolutionary calculations using these rates indicate that the disruption process is most sensitive to the cluster radius and relatively insensitive to cluster mass. The calculations indicate that clusters which are born in a cloud similar to the Rosette with a cluster radius greater than about 2.5 pc will not survive long enough to leave the cloud. The majority of clusters, however, have smaller radii and will survive the passage through their parent cloud.

Low-energy proton induced M X-ray production cross sections for 70Yb, 81Tl and 82Pb

NASA Astrophysics Data System (ADS)

Shehla; Mandal, A.; Kumar, Ajay; Roy Chowdhury, M.; Puri, Sanjiv; Tribedi, L. C.

2018-07-01

The cross sections for production of Mk (k = Mξ, Mαβ, Mγ, Mm1) X-rays of 70Yb, 81Tl and 82Pb induced by 50-250 keV protons have been measured in the present work. The experimental cross sections have been compared with the earlier reported values and those calculated using the ionization cross sections based on the ECPSSR (Perturbed (P) stationary(S) state(S), incident ion energy (E) loss, Coulomb (C) deflection and relativistic (R) correction) model, the X-ray emission rates based on the Dirac-Fock model, the fluorescence and Coster-Kronig yields based on the Dirac-Hartree-Slater (DHS) model. In addition, the present measured proton induced X-ray production cross sections have also been compared with those calculated using the Dirac-Hartree-Slater (DHS) model based ionization cross sections and those based on the Plane wave Born Approximation (PWBA). The measured M X-ray production cross sections are, in general, found to be higher than the ECPSSR and DHS model based values and lower than the PWBA model based cross sections.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Tracer Lamination in the Stratosphere: A Global Climatology

NASA Technical Reports Server (NTRS)

Appenzeller, Christof; Holton, James R.

1997-01-01

Vertical soundings of stratospheric ozone often exhibit laminated tracer structures characterized by strong vertical tracer gradients. The change in time of these gradients is used to define a tracer lamination rate. It is shown that this quantity can be calculated by the cross product of the horizontal temperature and horizontal tracer gradients. A climatology based on UARS satellite-borne ozone data and on ozone-like pseudotracer data is presented. Three stratospheric regions with high lamination rates were found: the part of the stratospheric overworld which is influenced by the polar vortex, the part of the lowermost stratosphere which is influenced by the tropopause and a third region in the subtropical lower stratosphere mainly characterized with strong vertical shear. High lamination rates in the stratospheric overworld were absent during summer, whereas in the lowermost stratosphere high lamination rates were found year-round. This is consistent with the occurrence and seasonal variation of the horizontal tracer gradient and vertical shear necessary for tilting the tracer surfaces. During winter, high lamination rates associated with the stratospheric polar vortex are present down to approximately 100 hPa. Several features of the derived climatology are roughly consistent with earlier balloon-borne studies. The patterns in the southern and northern hemisphere are comparable, but details differ as anticipated from a less disturbed and more symmetric southern polar vortex.

Triple differential cross-sections of Ne (2s2) in coplanar to perpendicular plane geometry

NASA Astrophysics Data System (ADS)

Chen, L. Q.; Khajuria, Y.; Chen, X. J.; Xu, K. Z.

2003-10-01

The distorted wave Born approximation (DWBA) with the spin averaged static exchange potential has been used to calculate the triple differential cross-sections (TDCSs) for Ne (2s^2) ionization by electron impact in coplanar to perpendicular plane symmetric geometry at 110.5 eV incident electron energy. The present theoretical results at gun angles Psi = 0^circ (coplanar symmetric geometry) and Psi = 90^circ (perpendicular plane geometry) are in satisfactory agreement with the available experimental data. A deep interference minimum appears in the TDCS in the coplanar symmetric geometry and a strong peak at scattering angle xi = 90^circ caused by the single collision mechanism has been observed in the perpendicular plane geometry. The TDCSs at the gun angles Psi = 30^circ, and Psi = 60^circ are predicted.

Alternative Method for the Thermospheric Atomic Oxygen Density Determination

NASA Technical Reports Server (NTRS)

Bennett, A. C.; Omidvar, K.; Atlas, Robert (Technical Monitor)

2001-01-01

Atomic oxygen density in the upper thermosphere (approximately 300 km) can be calculated using ground based incoherent scatter radar and Fabry-Perot interferometer measurements. Burnside et al. was the first to try this method, but Buonsanto et al. provided an extensive treatment of the method in 1997. This paper further examines the method using 46 nights of data collected over six years and the latest information on the oxygen collision frequency. The method is compared with the MSIS (Mass Spectrometer Incoherent Scatter)-86 atomic oxygen prediction values, which are based upon in situ rocket born and satellite measurements from the 70s to the mid-80s. In general, the method supports the MSIS-86 model, but indicates several areas of discrepancy. Furthermore, no direct correlation is found between the geomagnetic conditions and the difference between the method and MSIS-86 predictions.

Pygmy dipole resonance in 140Ce via inelastic scattering of 17O

NASA Astrophysics Data System (ADS)

Krzysiek, M.; Kmiecik, M.; Maj, A.; Bednarczyk, P.; Bracco, A.; Crespi, F. C. L.; Lanza, E. G.; Litvinova, E.; Paar, N.; Avigo, R.; Bazzacco, D.; Benzoni, G.; Birkenbach, B.; Blasi, N.; Bottoni, S.; Brambilla, S.; Camera, F.; Ceruti, S.; Ciemała, M.; de Angelis, G.; Désesquelles, P.; Eberth, J.; Farnea, E.; Gadea, A.; Giaz, A.; Görgen, A.; Gottardo, A.; Grebosz, J.; Hess, H.; Isocarte, R.; Jungclaus, A.; Leoni, S.; Ljungvall, J.; Lunardi, S.; Mazurek, K.; Menegazzo, R.; Mengoni, D.; Michelagnoli, C.; Milion, B.; Morales, A. I.; Napoli, D. R.; Nicolini, R.; Pellegri, L.; Pullia, A.; Quintana, B.; Recchia, F.; Reiter, P.; Rosso, D.; Salsac, M. D.; Siebeck, B.; Siem, S.; Söderström, P.-A.; Ur, C.; Valiente-Dobon, J. J.; Wieland, O.; Ziebliński, M.

2016-04-01

The γ decay from the high-lying states of 140Ce excited via inelastic scattering of 17O at a bombarding energy of 340 MeV was measured using the high-resolution AGATA-demonstrator array in coincidence with scattered ions detected in two segmented Δ E -E silicon detectors. Angular distributions of scattered ions and emitted γ rays were measured, as well as their differential cross sections. The excitation of 1- states below the neutron separation energy is similar to the one obtained in reactions with the α isoscalar probe. The comparison between the experimental differential cross sections and the corresponding predictions using the distorted-wave Born approximation allowed us to extract the isoscalar component of identified 1- pygmy states. For this analysis the form factor obtained by folding microscopically calculated transition densities and optical potentials was used.

Influence of residual ion polarization on the coplanar symmetric (e, 2e) cross sections for calcium and argon

NASA Astrophysics Data System (ADS)

Hu, Xiao-Qing; Chen, Zhan-Bin; Wang, Yang; Wang, Kai

2017-03-01

Detailed calculations using a modified distorted wave Born approximation (DWBA) are carried out for the triple differential cross section (TDCS) in the coplanar symmetric single ionization of calcium and argon atoms. The effects of residual ion polarization on the TDCS are investigated systematically. Our results show that the residual ion polarization, arising from the interaction between the target ion and the two outgoing electrons in the final state, may lead to a considerable change in the TDCS with a more pronounced effect in the large scattering angle region at intermediate energies. The present attempt significantly improves the agreement between theoretical and experimental results. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Results of space environment measurement carried out by the Roscosmos monitoring system elements and their correlation with different space weather characteristics

NASA Astrophysics Data System (ADS)

Protopopov, Grigory; Anashin, Vasily; Elushov, Ilya; Kozyukova, Olga

The Monitoring System of space radiation exposure on electronic components is developed by the Institute of Space Device Engineering by order Roscosmos. The key targets of the Monitoring System are space environment measurements, space model correction, space weather characteristics forecast, improvement of radiation hardness technical requirements and etc. The Monitoring System includes two parts: the ground-based and the space-born segments. The ground-based segment includes the forecast station, the analytic complex and the data output system. The space-born segment base elements are TID sensors operating by MNOSFET dosimetry principle. Sensor temperature stabilization is achieved by choosing of operational point according to the minimal change of sensor current-voltage curve. The set of 38 TID sensors is placed on 19 spacecrafts currently. The spacecrafts operate in Medium Earth Orbit (MEO) (approximately 20 000 km with inclination of 65(°) ). The flight data obtained perfectly correlate with total dose flight data registered using MOSFET placed on Van Allen Probe spacecraft functioning in high elliptical orbit (apogee is 37 000 km, perigee is 650 km, inclination is 10(°) ). Also coincidence with the dose data from GIOVE-B spacecraft (circular orbit 23200 km, inclination of 56(°) ) of Galileo system is observed. We have observed several abrupt dose rate increases from April, 2010. The flight data are compared with other monitoring system data and ground measurements. The comparison results show that high energy electrons (> 1 MeV) give general contribution in accumulated dose and anomalous dose rate increases. These results are in agreement with shielding stopping power calculation results. The high electron fluxes rise significantly in MEO as a result of Van Allen belts shifting during geomagnetic storms. The flight data were compared with calculation results obtained using different space models. The comparison shows that for some long-term interval the distinction between experimental and calculated results can be 7 times less or more.

Remote sensing of earth terrain

NASA Technical Reports Server (NTRS)

Yueh, Herng-Aung; Kong, Jin AU

1991-01-01

In remote sensing, the encountered geophysical media such as agricultural canopy, forest, snow, or ice are inhomogeneous and contain scatters in a random manner. Furthermore, weather conditions such as fog, mist, or snow cover can intervene the electromagnetic observation of the remotely sensed media. In the modelling of such media accounting for the weather effects, a multi-layer random medium model has been developed. The scattering effects of the random media are described by three-dimensional correlation functions with variances and correlation lengths corresponding to the fluctuation strengths and the physical geometry of the inhomogeneities, respectively. With proper consideration of the dyadic Green's function and its singularities, the strong fluctuation theory is used to calculate the effective permittivities which account for the modification of the wave speed and attenuation in the presence of the scatters. The distorted Born approximation is then applied to obtain the correlations of the scattered fields. From the correlation of the scattered field, calculated is the complete set of scattering coefficients for polarimetric radar observation or brightness temperature in passive radiometer applications. In the remote sensing of terrestrial ecosystems, the development of microwave remote sensing technology and the potential of SAR to measure vegetation structure and biomass have increased effort to conduct experimental and theoretical researches on the interactions between microwave and vegetation canopies. The overall objective is to develop inversion algorithms to retrieve biophysical parameters from radar data. In this perspective, theoretical models and experimental data are methodically interconnected in the following manner: Due to the complexity of the interactions involved, all theoretical models have limited domains of validity; the proposed solution is to use theoretical models, which is validated by experiments, to establish the region in which the radar response is most sensitive to the parameters of interest; theoretically simulated data will be used to generate simple invertible models over the region. For applications to the remote sensing of sea ice, the developed theoretical models need to be tested with experimental measurements. With measured ground truth such as ice thickness, temperature, salinity, and structure, input parameters to the theoretical models can be obtained to calculate the polarimetric scattering coefficients for radars or brightness temperature for radiometers and then compare theoretical results with experimental data. Validated models will play an important role in the interpretation and classification of ice in monitoring global ice cover from space borne remote sensors in the future. We present an inversion algorithm based on a recently developed inversion method referred to as the Renormalized Source-Type Integral Equation approach. The objective of this method is to overcome some of the limitations and difficulties of the iterative Born technique. It recasts the inversion, which is nonlinear in nature, in terms of the solution of a set of linear equations; however, the final inversion equation is still nonlinear. The derived inversion equation is an exact equation which sums up the iterative Neuman (or Born) series in a closed form and, thus, is a valid representation even in the case when the Born series diverges; hence, the name Renormalized Source-Type Integral Equation Approach.

Three-dimensional imaging of buried objects in very lossy earth by inversion of VETEM data

USGS Publications Warehouse

Cui, T.J.; Aydiner, A.A.; Chew, W.C.; Wright, D.L.; Smith, D.V.

2003-01-01

The very early time electromagnetic system (VETEM) is an efficient tool for the detection of buried objects in very lossy earth, which allows a deeper penetration depth compared to the ground-penetrating radar. In this paper, the inversion of VETEM data is investigated using three-dimensional (3-D) inverse scattering techniques, where multiple frequencies are applied in the frequency range from 0-5 MHz. For small and moderately sized problems, the Born approximation and/or the Born iterative method have been used with the aid of the singular value decomposition and/or the conjugate gradient method in solving the linearized integral equations. For large-scale problems, a localized 3-D inversion method based on the Born approximation has been proposed for the inversion of VETEM data over a large measurement domain. Ways to process and to calibrate the experimental VETEM data are discussed to capture the real physics of buried objects. Reconstruction examples using synthesized VETEM data and real-world VETEM data are given to test the validity and efficiency of the proposed approach.

Improving the Performance of Two-Stage Gas Guns By Adding a Diaphragm in the Pump Tube

NASA Technical Reports Server (NTRS)

Bogdanoff, D. W.; Miller, Robert J.

1995-01-01

Herein, we study the technique of improving the gun performance by installing a diaphragm in the pump tube of the gun. A CFD study is carried out for the 0.28 in. gun in the Hypervelocity Free Flight Radiation (HFF RAD) range at the NASA Ames Research Center. The normal, full-length pump tube is studied as well as two pump tubes of reduced length (approximately 75% and approximately 33% of the normal length). Significant improvements in performance are calculated to be gained for the reduced length pump tubes upon the addition of the diaphragm. These improvements are identified as reductions in maximum pressures in the pump tube and at the projectile base of approximately 20%, while maintaining the projectile muzzle velocity or as increases in muzzle velocity of approximately 0.5 km/sec while not increasing the maximum pressures in the gun. Also, it is found that both guns with reduced pump tube length (with diaphragms) could maintain the performance of gun with the full length pump tube without diaphragms, whereas the guns with reduced pump tube lengths without diaphragms could not. A five-shot experimental investigation of the pump tube diaphragm technique is carried out for the gun with a pump tube length of 75% normal. The CFD predictions of increased muzzle velocity are borne out by the experimental data. Modest, but useful muzzle velocity increases (2.5 - 6%) are obtained upon the installation of a diaphragm, compared to a benchmark shot without a diaphragm.

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

NASA Astrophysics Data System (ADS)

Erkişi, Aytaç

2018-06-01

The quaternary full Heusler alloys FeMnCrSn and FeMnCrSb, which have face-centred cubic (FCC) crystal structure and conform to ? space group with 216 space number, have been investigated using Generalised Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. These alloys are considered in ferromagnetic (FM) order. After the investigation of structural stability of these alloys, their mechanical and thermal properties and also electronic band structures have been examined. The calculated spin-polarised electronic band structures and total electronic density of states (DOS) within GGA approximation show that these alloys can exhibit both metallic and half-metallic characters in different structural phases. The calculated formation enthalpies and the plotted energy-volume graphs show that Type-III phase is most stable structural phase for these materials. Also, FeMnCrSb alloy in Type-I/Type-III phases and FeMnCrSn alloy in Type-III phase show half-metallic behaviour with integer total magnetic moments almost 2 and 1 μB per formula unit, respectively, since there are band gaps observed in spin-down states, whereas they have metallic behaviour in majority bands. Other structural phases of both systems are also metallic. Moreover, the calculated elastic constants and the estimated anisotropy shear factors indicate that these materials are stable mechanically in all of three phases except FeMnCrSn in Type-I phase that does not satisfy Born stability criteria in this phase and have high anisotropic behaviour.

Towards a complete North American Anabaptist Genealogy II: analysis of inbreeding.

PubMed

Agarwala, R; Schäffer, A A; Tomlin, J F

2001-08-01

We describe a large genealogy data base, which can be searched by computer, of 295,095 Amish and Mennonite individuals. The data base was constructed by merging our existing Anabaptist Genealogy Database 2.0 containing approximately 85,000 individuals with a genealogy file containing approximately 242,000 individuals, kindly provided by Mr. James Hostetler. The merging process corrected thousands of inconsistencies and eliminated hundreds of duplicate individuals. Geneticists have long been interested in Anabaptist populations because they are closed and have detailed written genealogies. The creation of an enlarged and unified data base affords the opportunity to examine inbreeding trends and correlates in these populations. We show the following results. The frequency of consanguineous marriages shows steady increase over time and reached approximately 85% for individuals born in 1940-1959. Among consanguineous marriages, the median kinship coefficient stayed stable in the 19th century, but rose from 0.0115 to 0.0151 in the 20th century. There are statistically significant associations (p < 0.0001) between inbreeding and family size and interbirth intervals in the 20th century. There is an association (p < 0.0005) between inbreeding and early death for individuals born in 1920-1959. However, this association reverses dramatically (p < 0.0005 in the opposite direction) for individuals born in 1960-1979. We tested for an association between inbreeding and being the mother of twins, but found none.

Does really Born Oppenheimer approximation break down in charge transfer processes? An exactly solvable model

NASA Astrophysics Data System (ADS)

Kuznetsov, Alexander M.; Medvedev, Igor G.

2006-05-01

Effects of deviation from the Born-Oppenheimer approximation (BOA) on the non-adiabatic transition probability for the transfer of a quantum particle in condensed media are studied within an exactly solvable model. The particle and the medium are modeled by a set of harmonic oscillators. The dynamic interaction of the particle with a single local mode is treated explicitly without the use of BOA. Two particular situations (symmetric and non-symmetric systems) are considered. It is shown that the difference between the exact solution and the true BOA is negligibly small at realistic parameters of the model. However, the exact results differ considerably from those of the crude Condon approximation (CCA) which is usually considered in the literature as a reference point for BOA (Marcus-Hush-Dogonadze formula). It is shown that the exact rate constant can be smaller (symmetric system) or larger (non-symmetric one) than that obtained in CCA. The non-Condon effects are also studied.

Halogenation effects on electron collisions with CF3Cl, CF2Cl2, and CFCl3

NASA Astrophysics Data System (ADS)

Freitas, T. C.; Lopes, A. R.; Azeredo, A. D.; Bettega, M. H. F.

2016-04-01

We report differential and integral elastic cross sections for low-energy electron collisions with CF3Cl, CF2Cl2, and CFCl3 molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)] and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ∗ resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.

Postural Complexity Differs Between Infant Born Full Term and Preterm During the Development of Early Behaviors

PubMed Central

Dusing, Stacey C; Izzo, Theresa A.; Thacker, Leroy R.; Galloway, James C

2014-01-01

Background and Aims Postural control differs between infants born preterm and full term at 1–3 weeks of age. It is unclear if differences persist or alter the development of early behaviors. The aim of this longitudinal study was to compare changes in postural control variability during development of head control and reaching in infants born preterm and full term. Methods Eighteen infants born preterm (mean gestational age 28.3±3.1 weeks) were included in this study and compared to existing data from 22 infants born full term. Postural variability was assessed longitudinally using root mean squared displacement and approximate entropy of the center of pressure displacement from birth to 6 months as measures of the magnitude of the variability and complexity of postural control. Behavioral coding was used to quantify development of head control and reaching. Results Group differences were identified in postural complexity during the development of head control and reaching. Infants born preterm used more repetitive and less adaptive postural control strategies than infants born full term. Both groups changed their postural complexity utilized during the development of head control and reaching. Discussion Early postural complexity was decreased in infants born preterm, compared to infants born full term. Commonly used clinical assessments did not identify these early differences in postural control. Altered postural control in infants born preterm influenced ongoing skill development in the first six months of life. PMID:24485170

Genetic Characterization of the Tick-Borne Orbiviruses

PubMed Central

Belaganahalli, Manjunatha N.; Maan, Sushila; Maan, Narender S.; Brownlie, Joe; Tesh, Robert; Attoui, Houssam; Mertens, Peter P. C.

2015-01-01

The International Committee for Taxonomy of Viruses (ICTV) recognizes four species of tick-borne orbiviruses (TBOs): Chenuda virus, Chobar Gorge virus, Wad Medani virus and Great Island virus (genus Orbivirus, family Reoviridae). Nucleotide (nt) and amino acid (aa) sequence comparisons provide a basis for orbivirus detection and classification, however full genome sequence data were only available for the Great Island virus species. We report representative genome-sequences for the three other TBO species (virus isolates: Chenuda virus (CNUV); Chobar Gorge virus (CGV) and Wad Medani virus (WMV)). Phylogenetic comparisons show that TBOs cluster separately from insect-borne orbiviruses (IBOs). CNUV, CGV, WMV and GIV share low level aa/nt identities with other orbiviruses, in ‘conserved’ Pol, T2 and T13 proteins/genes, identifying them as four distinct virus-species. The TBO genome segment encoding cell attachment, outer capsid protein 1 (OC1), is approximately half the size of the equivalent segment from insect-borne orbiviruses, helping to explain why tick-borne orbiviruses have a ~1 kb smaller genome. PMID:25928203

Genetic characterization of the tick-borne orbiviruses.

PubMed

Belaganahalli, Manjunatha N; Maan, Sushila; Maan, Narender S; Brownlie, Joe; Tesh, Robert; Attoui, Houssam; Mertens, Peter P C

2015-04-28

The International Committee for Taxonomy of Viruses (ICTV) recognizes four species of tick-borne orbiviruses (TBOs): Chenuda virus, Chobar Gorge virus, Wad Medani virus and Great Island virus (genus Orbivirus, family Reoviridae). Nucleotide (nt) and amino acid (aa) sequence comparisons provide a basis for orbivirus detection and classification, however full genome sequence data were only available for the Great Island virus species. We report representative genome-sequences for the three other TBO species (virus isolates: Chenuda virus (CNUV); Chobar Gorge virus (CGV) and Wad Medani virus (WMV)). Phylogenetic comparisons show that TBOs cluster separately from insect-borne orbiviruses (IBOs). CNUV, CGV, WMV and GIV share low level aa/nt identities with other orbiviruses, in 'conserved' Pol, T2 and T13 proteins/genes, identifying them as four distinct virus-species. The TBO genome segment encoding cell attachment, outer capsid protein 1 (OC1), is approximately half the size of the equivalent segment from insect-borne orbiviruses, helping to explain why tick-borne orbiviruses have a ~1 kb smaller genome.

Born-Oppenheimer approximation for a singular system

NASA Astrophysics Data System (ADS)

Akbas, Haci; Turgut, O. Teoman

2018-01-01

We discuss a simple singular system in one dimension, two heavy particles interacting with a light particle via an attractive contact interaction and not interacting among themselves. It is natural to apply the Born-Oppenheimer approximation to this problem. We present a detailed discussion of this approach; the advantage of this simple model is that one can estimate the error terms self-consistently. Moreover, a Fock space approach to this problem is presented where an expansion can be proposed to get higher order corrections. A slight modification of the same problem in which the light particle is relativistic is discussed in a later section by neglecting pair creation processes. Here, the second quantized description is more challenging, but with some care, one can recover the first order expression exactly.

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

Cygnus OB2 DANCe: A high-precision proper motion study of the Cygnus OB2 association

NASA Astrophysics Data System (ADS)

Wright, Nicholas J.; Bouy, Herve; Drew, Janet E.; Sarro, Luis Manuel; Bertin, Emmanuel; Cuillandre, Jean-Charles; Barrado, David

2016-08-01

We present a high-precision proper motion study of 873 X-ray and spectroscopically selected stars in the massive OB association Cygnus OB2 as part of the DANCe project. These were calculated from images spanning a 15 yr baseline and have typical precisions <1 mas yr-1. We calculate the velocity dispersion in the two axes to be σ _α (c) = 13.0^{+0.8}_{-0.7} and σ _δ (c) = 9.1^{+0.5}_{-0.5} km s-1, using a two-component, two-dimensional model that takes into account the uncertainties on the measurements. This gives a three-dimensional velocity dispersion of σ3D = 17.8 ± 0.6 km s-1 implying a virial mass significantly larger than the observed stellar mass, confirming that the association is gravitationally unbound. The association appears to be dynamically unevolved, as evidenced by considerable kinematic substructure, non-isotropic velocity dispersions and a lack of energy equipartition. The proper motions show no evidence for a global expansion pattern, with approximately the same amount of kinetic energy in expansion as there is in contraction, which argues against the association being an expanded star cluster disrupted by process such as residual gas expulsion or tidal heating. The kinematic substructures, which appear to be close to virial equilibrium and have typical masses of 40-400 M⊙, also do not appear to have been affected by the expulsion of the residual gas. We conclude that Cyg OB2 was most likely born highly substructured and globally unbound, with the individual subgroups born in (or close to) virial equilibrium, and that the OB association has not experienced significant dynamical evolution since then.

West nile virus and equine encephalitis viruses: new perspectives.

PubMed

Long, Maureen T

2014-12-01

Mosquito-borne diseases affect horses worldwide. Mosquito-borne diseases generally cause encephalomyelitis in the horse and can be difficult to diagnose antemortem. In addition to general disease, and diagnostic and treatment aspects, this review article summarizes the latest information on these diseases, covering approximately the past 5 years, with a focus on new equine disease encroachments, diagnostic and vaccination aspects, and possible therapeutics on the horizon. Copyright © 2014 Elsevier Inc. All rights reserved.

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

Gu, M F; Holcomb, C; Jayakuma, J

We present detailed atomic physics models for motional Stark effects (MSE) diagnostic on magnetic fusion devices. Excitation and ionization cross sections of the hydrogen or deuterium beam traveling in a magnetic field in collisions with electrons, ions, and neutral gas are calculated in the first Born approximation. The density matrices and polarization states of individual Stark-Zeeman components of the Balmer {alpha} line are obtained for both beam into plasma and beam into gas models. A detailed comparison of the model calculations and the MSE polarimetry and spectral intensity measurements obtained at the DIII-D tokamak is carried out. Although our beammore » into gas models provide a qualitative explanation for the larger {pi}/{sigma} intensity ratios and represent significant improvements over the statistical population models, empirical adjustment factors ranging from 1.0-2.0 must still be applied to individual line intensities to bring the calculations into full agreement with the observations. Nevertheless, we demonstrate that beam into gas measurements can be used successfully as calibration procedures for measuring the magnetic pitch angle through {pi}/{sigma} intensity ratios. The analyses of the filter-scan polarization spectra from the DIII-D MSE polarimetry system indicate unknown channel and time dependent light contaminations in the beam into gas measurements. Such contaminations may be the main reason for the failure of beam into gas calibration on MSE polarimetry systems.« less

Few-particle quantum dynamics-comparing nonequilibrium Green functions with the generalized Kadanoff-Baym ansatz to density operator theory

NASA Astrophysics Data System (ADS)

Hermanns, S.; Balzer, K.; Bonitz, M.

2013-03-01

The nonequilibrium description of quantum systems requires, for more than two or three particles, the use of a reduced description to be numerically tractable. Two possible approaches are based on either reduced density matrices or nonequilibrium Green functions (NEGF). Both concepts are formulated in terms of hierarchies of coupled equations—the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy for the reduced density operators and the Martin-Schwinger-hierarchy (MS) for the Green functions, respectively. In both cases, similar approximations are introduced to decouple the hierarchy, yet still many questions regarding the correspondence of both approaches remain open. Here we analyze this correspondence by studying the generalized Kadanoff-Baym ansatz (GKBA) that reduces the NEGF to a single-time theory. Starting from the BBGKY-hierarchy we present the approximations that are necessary to recover the GKBA result both, with Hartree-Fock propagators (HF-GKBA) and propagators in second Born approximation. To test the quality of the HF-GKBA, we study the dynamics of a 4-electron Hubbard nanocluster starting from a strong nonequilibrium initial state and compare to exact results and the Wang-Cassing approximation to the BBGKY hierarchy presented recently by Akbari et al. [1].

Ab initio design of laser pulses to control molecular motion

NASA Astrophysics Data System (ADS)

Balint-Kurti, Gabriel; Ren, Qinghua; Manby, Frederick; Artamonov, Maxim; Ho, Tak-San; Rabitz, Herschel; Zou, Shiyang; Singh, Harjinder

2007-03-01

Our recent attempts to design laser pulses entirely theoretically, in a quantitative and accurate manner, so as to fully understand the underlying mechanisms active in the control process will be outlined. We have developed a new Born-Oppenheimer like separation called the electric-nuclear Born-Oppenheimer (ENBO) approximation. In this approximation variations of both the nuclear geometry and of the external electric field are assumed to be slow compared with the speed at which the electronic degrees of freedom respond to these changes. This assumption permits the generation of a potential energy surface that depends not only on the relative geometry of the nuclei, but also on the electric field strength and on the orientation of the molecule with respect to the electric field. The range of validity of the ENBO approximation is discussed. Optimal control theory is used along with the ENBO approximation to design laser pulses for exciting vibrational and rotational motion in H2 and CO molecules. Progress on other applications, including controlling photodissociation processes, isotope separation, stabilization of molecular Bose-Einstein condensates as well as applications to biological molecules also be presented. *Support acknowledged from EPSRC.

Enhanced Born Charge and Proximity to Ferroelectricity in Thallium Halides

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

Du, Mao-Hua; Singh, David J

2010-01-01

Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tl-p and halogen-p states. The large Born charges cause giant splitting between longitudinal and transverse optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show spontaneous lattice polarization upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can bemore » very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.« less

Enhanced Born charge and proximity to ferroelectricity in thallium halides

NASA Astrophysics Data System (ADS)

Du, Mao-Hua; Singh, David J.

2010-04-01

Electronic-structure and lattice-dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization between Tlp and halogen- p states. The large Born charges cause giant splitting between longitudinal and transverse-optic phonon modes, bringing the lattice close to ferroelectric instability. Our calculations indeed show that cubic TlBr develops ferroelectric instabilities upon lattice expansion starting at 2%. It is remarkable that the apparently ionic thallium halides with a simple cubic CsCl structure and large differences in electronegativity between cations and anions can be very close to ferroelectricity. This can lead to effective screening of defects and impurities that would otherwise be strong carrier traps and may therefore contribute to the relatively good carrier transport properties in TlBr radiation detectors.

Theory of electron capture from a hydrogen-like ion by a bare ion with extensions to inner-shell capture

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

Alston, S.G.

1982-01-01

A complete systematic derivation is given of a new approximation for the calculation of the cross section for electron capture from a hydrogen-like ion of large nuclear charge Z/sub T/e by a bare ion of charge Z/sub p/e moving with speed v. The amplitude in the wave treatment is obtained through consistent expansion in the small parameters Z/sub p//Z/sub T/ and Z/sub p/e/sup 2//hv; however, the ratio Z/sub T/e/sup 2//hv is not assumed small. Electron-target nucleus interactions are included to all orders and electron-projectile interactions were included consistently to first order so that the theory is called the strong potentialmore » Born (SPB). Following a careful analysis of the approach to the energy shell, an off-shell factor is seen to arise which does not appear in the impulse approximation (IA). The effects of this factor on the capture amplitude are explored. It is shown that, in comparison with the IA, the correct weighting of the target spectrum of intermediate states in the SPB significantly alters the 1s ..-->.. ns cross section and at the same time makes peaking approximations to the amplitude more realistic, even for intermediate velocity Z/sub p/e/sup 2//h<« less

CONSISTENCY AND THE FIFTH VIRIAL COEFFICIENT FOR A HARD-SPHERE GAS

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

Cole, G.H.A.

1962-03-15

The modified superposition approximation g(/sup 3/)(r,s,t) = g(.syo 2)(r/ sup 2/g(/sup 2/)(s)g(/sup 2/)(t)STAl + X/sub 1/n + X/sub 2/n/sup 2/!(where g/sup (3)/si the triplet distribution, g(/sup 2/) the pair distribution, n the number density, and (r,s,t) are the particle separation distances) is used in conjunction with the Born-Green-Yvon equation of the classical theory of fluids in the calculation of the fifth virial coefficient E for a gas of hard spheres. The values of E derived directly from the virial theorem and alternatively from compressibility arguments are reconciled through a suitable choice of X/sub 2/. On the assumption X/sub i/ =more » constant it is found for hard spheres that X/sub 1/ = 0.1014b and X/sub 2/ = -0.0424b/sub 2/ (b = four times a molecular volume) ensures consistency as far as the fifth virial coefficient. The consistent value of E under this approximation is +0.0242b/sup 4/. The validity of the arguments is considered. (auth)« less

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

NASA Technical Reports Server (NTRS)

Jung, Young-Dae

1993-01-01

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Measuring one nucleon transfer reaction 24Mg( p, d)23Mg for astrophysical reaction rates

NASA Astrophysics Data System (ADS)

Lee, E. J.; Chae, K. Y.

2017-12-01

The level structure of a radionuclide 23Mg has been studied by using the 24Mg( p, d)23Mg one nucleon transfer reaction measurement for the astrophysical 19Ne(α, γ)23Mg reaction rate. A 41 MeV proton beam was produced and accelerated at the 25 MV tandem accelerator of the Holifield Radioactive Ion Beam Facility of the Oak Ridge National Laboratory in the United States. The beam particles impinged on an isotopically-enriched 24Mg solid target. Angular distributions of recoiling deuterons were extracted by using a large area silicon strip detector array. By comparing the experimentally-obtained angular distributions with zero range distorted wave Born approximation calculations, spins and parities of three energy levels of 23Mg could be constrained for the first time, which is very important information needed to understand the 19Ne(α, γ)23Mg reaction rate.

Analyzing power measurements of (d,/sup 2/He) reactions on light nuclei

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

Motobayashi, T.; Sakai, H.; Matsuoka, N.

1986-12-01

Spin-flip charge-exchange (d,/sup 2/He) reactions on /sup 12/C, /sup 13/C, and /sup 14/N were measured at E/sub d/ = 70 MeV. At forward angles, negative vector analyzing powers of -0.2 to -0.6 were observed for ..delta..L = 0 transitions for all targets studied, whereas a positive value was obtained for the transition to the 4.4 MeV excited state of /sup 12/B in the /sup 12/C(d,/sup 2/He) reaction for which ..delta..L = 1 is the main component. Distorted-wave Born-approximation calculations reproduce this ..delta..L dependence of the analyzing power. The fits to the data for ..delta..L = 0 transitions are improved ifmore » the two-step processes via d-p-/sup 2/He and d-/sup 3/He-/sup 2/He channels are taken into account.« less

Van der Waals potential and vibrational energy levels of the ground state radon dimer

NASA Astrophysics Data System (ADS)

Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

2017-08-01

In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

Quantum transport in antidot arrays in magnetic fields

NASA Astrophysics Data System (ADS)

Ishizaka, Satoshi; Nihey, Fumiyuki; Nakamura, Kazuo; Sone, Jun' Ichi; Ando, Tsuneya

1995-04-01

Transport in antidot arrays in magnetic fields is studied numerically. We calculate the density of states and conductivity tensor by the self-consistent Born approximation. Although peak positions of the density of states agree well with the quantization condition for several short periodic orbits, the behavior of the conductivity tensor is very complicated. Coupling among the periodic orbits causes an oscillation in the Hall conductivity in magnetic fields around the localized peak. In low magnetic fields, the skipping orbit, which runs from an antidot to its neighboring antidot, plays a crucial role for diagonal conductivity, and its coupling with the periodic orbits causes an oscillation in the diagonal conductivity. The resulting magnetoresistance oscillates with a period near one magnetic flux quantum as observed in recent experiments. Furthermore, the oscillation due to the manifestation of Hofstadter's butterfly is present in both the diagonal conductivity and the Hall conductivity.

Isospin Character of Low-Lying Pygmy Dipole States in Pb208 via Inelastic Scattering of O17 Ions

NASA Astrophysics Data System (ADS)

Crespi, F. C. L.; Bracco, A.; Nicolini, R.; Mengoni, D.; Pellegri, L.; Lanza, E. G.; Leoni, S.; Maj, A.; Kmiecik, M.; Avigo, R.; Benzoni, G.; Blasi, N.; Boiano, C.; Bottoni, S.; Brambilla, S.; Camera, F.; Ceruti, S.; Giaz, A.; Million, B.; Morales, A. I.; Vandone, V.; Wieland, O.; Bednarczyk, P.; Ciemała, M.; Grebosz, J.; Krzysiek, M.; Mazurek, K.; Zieblinski, M.; Bazzacco, D.; Bellato, M.; Birkenbach, B.; Bortolato, D.; Calore, E.; Cederwall, B.; Charles, L.; de Angelis, G.; Désesquelles, P.; Eberth, J.; Farnea, E.; Gadea, A.; Görgen, A.; Gottardo, A.; Isocrate, R.; Jolie, J.; Jungclaus, A.; Karkour, N.; Korten, W.; Menegazzo, R.; Michelagnoli, C.; Molini, P.; Napoli, D. R.; Pullia, A.; Recchia, F.; Reiter, P.; Rosso, D.; Sahin, E.; Salsac, M. D.; Siebeck, B.; Siem, S.; Simpson, J.; Söderström, P.-A.; Stezowski, O.; Theisen, Ch.; Ur, C.; Valiente-Dobón, J. J.

2014-07-01

The properties of pygmy dipole states in Pb208 were investigated using the Pb208(O17, O17'γ) reaction at 340 MeV and measuring the γ decay with high resolution with the AGATA demonstrator array. Cross sections and angular distributions of the emitted γ rays and of the scattered particles were measured. The results are compared with (γ, γ') and (p, p') data. The data analysis with the distorted wave Born approximation approach gives a good description of the elastic scattering and of the inelastic excitation of the 2+ and 3- states. For the dipole transitions a form factor obtained by folding a microscopically calculated transition density was used for the first time. This has allowed us to extract the isoscalar component of the 1- excited states from 4 to 8 MeV.

The topological Anderson insulator phase in the Kane-Mele model

NASA Astrophysics Data System (ADS)

Orth, Christoph P.; Sekera, Tibor; Bruder, Christoph; Schmidt, Thomas L.

2016-04-01

It has been proposed that adding disorder to a topologically trivial mercury telluride/cadmium telluride (HgTe/CdTe) quantum well can induce a transition to a topologically nontrivial state. The resulting state was termed topological Anderson insulator and was found in computer simulations of the Bernevig-Hughes-Zhang model. Here, we show that the topological Anderson insulator is a more universal phenomenon and also appears in the Kane-Mele model of topological insulators on a honeycomb lattice. We numerically investigate the interplay of the relevant parameters, and establish the parameter range in which the topological Anderson insulator exists. A staggered sublattice potential turns out to be a necessary condition for the transition to the topological Anderson insulator. For weak enough disorder, a calculation based on the lowest-order Born approximation reproduces quantitatively the numerical data. Our results thus considerably increase the number of candidate materials for the topological Anderson insulator phase.

Eastern Equine Encephalitis

MedlinePlus

... EEE is one of the most severe mosquito-transmitted diseases in the United States with approximately 33% mortality ... Emerging and Zoonotic Infectious Diseases (NCEZID) Division of Vector-Borne Diseases (DVBD) Email Recommend Tweet YouTube Instagram Listen Watch ...

Quantitative assessment of submicron scale anisotropy in tissue multifractality by scattering Mueller matrix in the framework of Born approximation

NASA Astrophysics Data System (ADS)

Das, Nandan Kumar; Dey, Rajib; Chakraborty, Semanti; Panigrahi, Prasanta K.; Meglinski, Igor; Ghosh, Nirmalya

2018-04-01

A number of tissue-like disordered media exhibit local anisotropy of scattering in the scaling behavior. Scaling behavior contains wealth of fractal or multifractal properties. We demonstrate that the spatial dielectric fluctuations in a sample of biological tissue exhibit multifractal anisotropy. Multifractal anisotropy encoded in the wavelength variation of the light scattering Mueller matrix and manifesting as an intriguing spectral diattenuation effect. We developed an inverse method for the quantitative assessment of the multifractal anisotropy. The method is based on the processing of relevant Mueller matrix elements in Fourier domain by using Born approximation, followed by the multifractal analysis. The approach promises for probing subtle micro-structural changes in biological tissues associated with the cancer and precancer, as well as for non-destructive characterization of a wide range of scattering materials.

Epidemiology of Tuberculosis in Young Children in the United States

PubMed Central

Pang, Jenny; Teeter, Larry D.; Katz, Dolly J.; Davidow, Amy L.; Miranda, Wilson; Wall, Kirsten; Ghosh, Smita; Stein-Hart, Trudy; Restrepo, Blanca I.; Reves, Randall; Graviss, Edward A.

2016-01-01

OBJECTIVES To estimate tuberculosis (TB) rates among young children in the United States by children’s and parents’ birth origins and describe the epidemiology of TB among young children who are foreign-born or have at least 1 foreign-born parent. METHODS Study subjects were children <5 years old diagnosed with TB in 20 US jurisdictions during 2005–2006. TB rates were calculated from jurisdictions’ TB case counts and American Community Survey population estimates. An observational study collected demographics, immigration and travel histories, and clinical and source case details from parental interviews and health department and TB surveillance records. RESULTS Compared with TB rates among US-born children with US-born parents, rates were 32 times higher in foreign-born children and 6 times higher in US-born children with foreign-born parents. Most TB cases (53%) were among the 29% of children who were US born with foreign-born parents. In the observational study, US-born children with foreign-born parents were more likely than foreign-born children to be infants (30% vs 7%), Hispanic (73% vs 37%), diagnosed through contact tracing (40% vs 7%), and have an identified source case (61% vs 19%); two-thirds of children were exposed in the United States. CONCLUSIONS Young children who are US born of foreign-born parents have relatively high rates of TB and account for most cases in this age group. Prompt diagnosis and treatment of adult source cases, effective contact investigations prioritizing young contacts, and targeted testing and treatment of latent TB infection are necessary to reduce TB morbidity in this population. PMID:24515517

Fast inverse scattering solutions using the distorted Born iterative method and the multilevel fast multipole algorithm

PubMed Central

Hesford, Andrew J.; Chew, Weng C.

2010-01-01

The distorted Born iterative method (DBIM) computes iterative solutions to nonlinear inverse scattering problems through successive linear approximations. By decomposing the scattered field into a superposition of scattering by an inhomogeneous background and by a material perturbation, large or high-contrast variations in medium properties can be imaged through iterations that are each subject to the distorted Born approximation. However, the need to repeatedly compute forward solutions still imposes a very heavy computational burden. To ameliorate this problem, the multilevel fast multipole algorithm (MLFMA) has been applied as a forward solver within the DBIM. The MLFMA computes forward solutions in linear time for volumetric scatterers. The typically regular distribution and shape of scattering elements in the inverse scattering problem allow the method to take advantage of data redundancy and reduce the computational demands of the normally expensive MLFMA setup. Additional benefits are gained by employing Kaczmarz-like iterations, where partial measurements are used to accelerate convergence. Numerical results demonstrate both the efficiency of the forward solver and the successful application of the inverse method to imaging problems with dimensions in the neighborhood of ten wavelengths. PMID:20707438

A differential equation for the Generalized Born radii.

PubMed

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2013-06-28

The Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB radii is currently performed by different non-local approaches involving volume or surface integrals. Here we obtain a non-linear second-order partial differential equation for the Generalized Born radius, which may be solved using local iterative algorithms. The equation is derived under the assumption that the usual GB approximation to the reaction field obeys Laplace's equation. The equation admits as particular solutions the correct GB radii for the sphere and the plane. The tests performed on a set of 55 different proteins show an overall agreement with other reference GB models and "perfect" Poisson-Boltzmann based values.

Simulating the spread of malaria using a generic transmission model for mosquito-borne infectious diseases

NASA Astrophysics Data System (ADS)

Kon, Cynthia Mui Lian; Labadin, Jane

2016-06-01

Malaria is a critical infection caused by parasites which are spread to humans through mosquito bites. Approximately half of the world's population is in peril of getting infected by malaria. Mosquito-borne diseases have a standard behavior where they are transmitted in the same manner, only through vector mosquito. Taking this into account, a generic spatial-temporal model for transmission of multiple mosquito-borne diseases had been formulated. Our interest is to reproduce the actual cases of different mosquito-borne diseases using the generic model and then predict future cases so as to improve control and target measures competently. In this paper, we utilize notified weekly malaria cases in four districts in Sarawak, Malaysia, namely Kapit, Song, Belaga and Marudi. The actual cases for 36 weeks, which is from week 39 in 2012 to week 22 in 2013, are compared with simulations of the generic spatial-temporal transmission mosquito-borne diseases model. We observe that the simulation results display corresponding result to the actual malaria cases in the four districts.

Multigrid based First-Principles Molecular Dynamics

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

Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Dunn, Ian

2017-06-01

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

Electron-Impact Cross Sections for Ground State to np Excitations of Sodium and Potassium.

PubMed

Stone, Philip M; Kim, Yong-Ki

2004-01-01

Cross sections for electron impact excitation of atoms are important for modeling of low temperature plasmas and gases. While there are many experimental and theoretical results for excitation to the first excited states, little information is available for excitation to higher states. We present here calculations of excitations from the ground state to the np levels of sodium (n = 3 through 11) and potassium (n = 4 through 12). We also present a calculation for a transition from the excited sodium level 3p to 3d to show the generality of the method. Scaling formulas developed earlier by Kim [Phys. Rev. A 64, 032713 (2001)] for plane-wave Born cross sections are used. These formulas have been shown to be remarkably accurate yet simple to use. We have used a core polarization potential in a Dirac-Fock wave function code to calculate target atom wave functions and a matching form of the dipole transition operator to calculate oscillator strengths and Born cross sections. The scaled Born results here for excitation to the first excited levels are in very good agreement with experimental and other theoretical data, and the results for excitation to the next few levels are in satisfactory agreement with the limited data available. The present results for excitation to the higher levels are believed to be the only data available.

Differences in the cancer burden among foreign-born and US-born Arab Americans living in metropolitan Detroit.

PubMed

Khan, Fatima; Ruterbusch, Julie J; Gomez, Scarlett L; Schwartz, Kendra

2013-11-01

Migrant studies often provide clues for cancer etiology. We estimated the cancer burden among Arab Americans (ArA) by immigrant status in the metropolitan Detroit area, home to one of the highest concentrations of ArA in USA. A validated name algorithm was used to identify ArA cancer cases diagnosed 1990-2009 in the Detroit SEER database. Recorded birthplace was supplemented with imputation of nativity using birthdate and social security number. Age-adjusted, gender-specific proportional incidence ratios and 95 % confidence intervals were calculated comparing all ArA, foreign-born ArA, and US-born ArA, to non-Hispanic Whites (NHW). Foreign-born ArA males had higher proportions of multiple myeloma, leukemia, kidney, liver, stomach, and bladder cancer than NHW, while bladder cancer and leukemia were higher among US-born ArA males. For ArA women, gall bladder and thyroid cancers were proportionally higher among both foreign- and US-born compared with NHW. Stomach cancer was proportionally higher only among foreign-born women. Cancer proportional incidence patterns among ArA show some similarity to other migrant groups, with higher proportional incidences of stomach and liver cancers among foreign-born than US-born. Other patterns, such as tobacco-related cancers among ArA men and gall bladder and thyroid cancers among ArA women, will require more investigation of genetic, epigenetic, and environmental factors.

Understanding the quantum nature of low-energy C(3P j ) + He inelastic collisions.

PubMed

Bergeat, Astrid; Chefdeville, Simon; Costes, Michel; Morales, Sébastien B; Naulin, Christian; Even, Uzi; Kłos, Jacek; Lique, François

2018-05-01

Inelastic collisions that occur between open-shell atoms and other atoms or molecules, and that promote a spin-orbit transition, involve multiple interaction potentials. They are non-adiabatic by nature and cannot be described within the Born-Oppenheimer approximation; in particular, their theoretical modelling becomes very challenging when the collision energies have values comparable to the spin-orbit splitting. Here we study inelastic collisions between carbon in its ground state C( 3 P j=0 ) and helium atoms-at collision energies in the vicinity of spin-orbit excitation thresholds (~0.2 and 0.5 kJ mol -1 )-that result in spin-orbit excitation to C( 3 P j=1 ) and C( 3 P j=2 ). State-to-state integral cross-sections are obtained from crossed-beam experiments with a beam source that provides an almost pure beam of C( 3 P j=0 ) . We observe very good agreement between experimental and theoretical results (acquired using newly calculated potential energy curves), which validates our characterization of the quantum dynamical resonances that are observed. Rate coefficients at very low temperatures suitable for chemical modelling of the interstellar medium are also calculated.

Understanding the quantum nature of low-energy C(3Pj) + He inelastic collisions

NASA Astrophysics Data System (ADS)

Bergeat, Astrid; Chefdeville, Simon; Costes, Michel; Morales, Sébastien B.; Naulin, Christian; Even, Uzi; Kłos, Jacek; Lique, François

2018-05-01

Inelastic collisions that occur between open-shell atoms and other atoms or molecules, and that promote a spin-orbit transition, involve multiple interaction potentials. They are non-adiabatic by nature and cannot be described within the Born-Oppenheimer approximation; in particular, their theoretical modelling becomes very challenging when the collision energies have values comparable to the spin-orbit splitting. Here we study inelastic collisions between carbon in its ground state C(3Pj=0) and helium atoms—at collision energies in the vicinity of spin-orbit excitation thresholds ( 0.2 and 0.5 kJ mol-1)—that result in spin-orbit excitation to C(3Pj=1) and C(3Pj=2). State-to-state integral cross-sections are obtained from crossed-beam experiments with a beam source that provides an almost pure beam of C(3Pj=0) . We observe very good agreement between experimental and theoretical results (acquired using newly calculated potential energy curves), which validates our characterization of the quantum dynamical resonances that are observed. Rate coefficients at very low temperatures suitable for chemical modelling of the interstellar medium are also calculated.

Effect of void shape in Czochralski-Si wafers on the intensity of laser-scattering

NASA Astrophysics Data System (ADS)

Takahashi, J.; Kawakami, K.; Nakai, K.

2001-06-01

The shape effect of anisotropic-shaped microvoid defects in Czochralski-grown silicon wafers on the intensity of laser scattering has been investigated. The size and shape of the defects were examined by means of transmission electron microscopy. Octahedral voids in conventional (nitrogen-undoped) wafers showed an almost isotropic scattering property under the incident condition of a p-polarization beam. On the other hand, parallelepiped-plate-shaped voids in nitrogen-doped wafers showed an anisotropic scattering property on both p- and s-polarized components of scattered light, depending strongly on the incident laser direction. The measured results were explained not by scattering calculation using Born approximation but by calculation based on Rayleigh scattering. It was found that the s component is explained by an inclination of a dipole moment induced on a defect from the scattering plane. Furthermore, using numerical electromagnetic analysis it was shown that the asymmetric behavior of the s component on the parallelepiped-plate voids is ascribed to the parallelepiped shape effect. These results suggest that correction of the scattering intensity is necessary to evaluate the size and volume of anisotropic-shaped defects from the scattered intensity.

Dissociation energies of six NO2 isotopologues by laser induced fluorescence spectroscopy and zero point energy of some triatomic molecules.

PubMed

Michalski, G; Jost, R; Sugny, D; Joyeux, M; Thiemens, M

2004-10-15

We have measured the rotationless photodissociation threshold of six isotopologues of NO2 containing 14N, 15N, 16O, and 18O isotopes using laser induced fluorescence detection and jet cooled NO2 (to avoid rotational congestion). For each isotopologue, the spectrum is very dense below the dissociation energy while fluorescence disappears abruptly above it. The six dissociation energies ranged from 25 128.56 cm(-1) for 14N16O2 to 25 171.80 cm(-1) for 15N18O2. The zero point energy for the NO2 isotopologues was determined from experimental vibrational energies, application of the Dunham expansion, and from canonical perturbation theory using several potential energy surfaces. Using the experimentally determined dissociation energies and the calculated zero point energies of the parent NO2 isotopologue and of the NO product(s) we determined that there is a common De = 26 051.17+/-0.70 cm(-1) using the Born-Oppenheimer approximation. The canonical perturbation theory was then used to calculate the zero point energy of all stable isotopologues of SO2, CO2, and O3, which are compared with previous determinations.

Time-Dependent Density Functional Theory for Extreme Environments

NASA Astrophysics Data System (ADS)

Baczewski, Andrew; Magyar, Rudolph; Shulenburger, Luke

2013-10-01

In recent years, DFT-MD has been shown to be a powerful tool for calculating the equation of state and constitutive properties of warm dense matter (WDM). These studies are validated through a number of experiments, including recently developed X-Ray Thomson Scattering (XRTS) techniques. Here, electronic temperatures and densities of WDM are accessible through x-ray scattering data, which is related to the system's dynamic structure factor (DSF)-a quantity that is accessible through DFT-MD calculations. Previous studies predict the DSF within the Born-Oppenheimer approximation, with the electronic state computed using Mermin DFT. A capability for including more general coupled electron-ion dynamics is desirable, to study both the effect on XRTS observables and the broader problem of electron-ion energy transfer in extreme WDM conditions. Progress towards such a capability will be presented, in the form of an Ehrenfest MD framework using TDDFT. Computational challenges and open theoretical questions will be discussed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94AL85000.

Absolute cross sections for the ionization-excitation of helium by electron impact

NASA Astrophysics Data System (ADS)

Bellm, S.; Lower, J.; Weigold, E.; Bray, I.; Fursa, D. V.; Bartschat, K.; Harris, A. L.; Madison, D. H.

2008-09-01

In a recent publication we presented detailed experimental and theoretical results for the electron-impact-induced ionization of ground-state helium atoms. The purpose of that work was to refine theoretical approaches and provide further insight into the Coulomb four-body problem. Cross section ratios were presented for transitions leading to excited states, relative to those leading to the ground state, of the helium ion. We now build on that study by presenting individual relative triple-differential ionization cross sections (TDCSs) for an additional body of experimental data measured at lower values of scattered-electron energies. This has been facilitated through the development of new electron-gun optics which enables us to accurately characterize the spectrometer transmission at low energies. The experimental results are compared to calculations resulting from a number of different approaches. For ionization leading to He+(1s2)1S , cross sections are calculated by the highly accurate convergent close-coupling (CCC) method. The CCC data are used to place the relative experimental data on to an absolute scale. TDCSs describing transitions to the excited states are calculated through three different approaches, namely, through a hybrid distorted- wave+R -matrix (close-coupling) model, through the recently developed four-body distorted-wave model, and by a first Born approximation calculation. Comparison of the first- and second-order theories with experiment allows for the accuracy of the different theoretical approaches to be assessed and gives insight into which physical aspects of the problem are most important to accurately model.

Halogenation effects on electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3}

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

Freitas, T. C., E-mail: tcf03@fisica.ufpr.br; Lopes, A. R.; Bettega, M. H. F.

2016-04-28

We report differential and integral elastic cross sections for low-energy electron collisions with CF{sub 3}Cl, CF{sub 2}Cl{sub 2}, and CFCl{sub 3} molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)]more » and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ{sup ∗} resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.« less

Structural Growth Trajectories and Rates of Change in the First 3 Months of Infant Brain Development

PubMed Central

Holland, Dominic; Chang, Linda; Ernst, Thomas M.; Curran, Megan; Buchthal, Steven D.; Alicata, Daniel; Skranes, Jon; Johansen, Heather; Hernandez, Antonette; Yamakawa, Robyn; Kuperman, Joshua M.; Dale, Anders M.

2016-01-01

IMPORTANCE The very early postnatal period witnesses extraordinary rates of growth, but structural brain development in this period has largely not been explored longitudinally. Such assessment may be key in detecting and treating the earliest signs of neurodevelopmental disorders. OBJECTIVE To assess structural growth trajectories and rates of change in the whole brain and regions of interest in infants during the first 3 months after birth. DESIGN, SETTING, AND PARTICIPANTS Serial structural T1-weighted and/or T2-weighted magnetic resonance images were obtained for 211 time points from 87 healthy term-born or term-equivalent preterm-born infants, aged 2 to 90 days, between October 5, 2007, and June 12, 2013. MAIN OUTCOMES AND MEASURES We segmented whole-brain and multiple subcortical regions of interest using a novel application of Bayesian-based methods. We modeled growth and rate of growth trajectories nonparametrically and assessed left-right asymmetries and sexual dimorphisms. RESULTS Whole-brain volume at birth was approximately one-third of healthy elderly brain volume, and did not differ significantly between male and female infants (347 388 mm3 and 335 509 mm3, respectively, P = .12). The growth rate was approximately 1%/d, slowing to 0.4%/d by the end of the first 3 months, when the brain reached just more than half of elderly adult brain volume. Overall growth in the first 90 days was 64%. There was a significant age-by-sex effect leading to widening separation in brain sizes with age between male and female infants (with male infants growing faster than females by 200.4 mm3/d, SE = 67.2, P = .003). Longer gestation was associated with larger brain size (2215 mm3/d, SE = 284, P = 4×10−13). The expected brain size of an infant born one week earlier than average was 5% smaller than average; at 90 days it will not have caught up, being 2% smaller than average. The cerebellum grew at the highest rate, more than doubling in 90 days, and the hippocampus grew at the slowest rate, increasing by 47% in 90 days. There was left-right asymmetry in multiple regions of interest, particularly the lateral ventricles where the left was larger than the right by 462 mm3 on average (approximately 5% of lateral ventricular volume at 2 months). We calculated volume-by-age percentile plots for assessing individual development. CONCLUSIONS AND RELEVANCE Normative trajectories for early postnatal brain structural development can be determined from magnetic resonance imaging and could be used to improve the detection of deviant maturational patterns indicative of neurodevelopmental disorders. PMID:25111045

120 DEG C Cure, Durable, Corrosion Protection Powder Coatings for Temperature Sensitive Substrates

DTIC Science & Technology

2005-01-28

Extrudate was passed through water-cooled pinch-rolls and collected onto a stainless steel belt; from exit of the extruder, approximately 60 sec... stainless steel belt; from exit of the extruder, approximately 60 sec. was required to reach ambient temperature. Production scale processing at...inherently free from volatile organic compounds, chromates, and hazardous air pollutants. Relative to the incumbent solvent-borne urethane paint

Elastic and inelastic scattering of /sup 58/Ni+/sup 208/Pb at bombarding energies from 598 to 1011 MeV

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

Beckerman, M.; Auble, R.L.; Bertrand, F.E.

1987-08-01

High-resolution measurements have been made of elastic and inelastic scattering of /sup 58/Ni+ /sup 208/Pb at four bombarding energies from 10.3 to 17.4 MeV/nucleon. The considerable inelastic strength observed for excitation energies up to at least 7 MeV is dominated by Coulomb-driven quadrupole transitions. Analyses were done using both the distorted-wave Born approximation and coupled-channels models. At the highest bombarding energies the data can be described equally well by distorted-wave Born approximations and coupled channels analyses. We find that B(E2) = 0.062 e/sup 2/b/sup 2/ for the 1.454 MeV 2/sup +/ state in /sup 58/Ni and B(E2) = 0.34 e/supmore » 2/b/sup 2/ for the 4.09 MeV 2/sup +/ state in /sup 208/Pb.« less

u d b \\xAF b \\xAF tetraquark resonances with lattice QCD potentials and the Born-Oppenheimer approximation

NASA Astrophysics Data System (ADS)

Bicudo, Pedro; Cardoso, Marco; Peters, Antje; Pflaumer, Martin; Wagner, Marc

2017-09-01

We study tetraquark resonances with lattice QCD potentials computed for a static b ¯b ¯ pair in the presence of two lighter quarks u d , the Born-Oppenheimer approximation and the emergent wave method. As a proof of concept we focus on the system with isospin I =0 , but consider different relative angular momenta l of the heavy quarks b ¯b ¯. For l =0 a bound state has already been predicted with quantum numbers I (JP)=0 (1+). Exploring various angular momenta we now compute the phase shifts and search for S and T matrix poles in the second Riemann sheet. We predict a tetraquark resonance for l =1 , decaying into two B mesons, with quantum numbers I (JP)=0 (1-) , mass m =10 57 6-4+4 MeV and decay width Γ =11 2-103+90 MeV .

Higher-Order Extended Lagrangian Born-Oppenheimer Molecular Dynamics for Classical Polarizable Models.

PubMed

Albaugh, Alex; Head-Gordon, Teresa; Niklasson, Anders M N

2018-02-13

Generalized extended Lagrangian Born-Oppenheimer molecular dynamics (XLBOMD) methods provide a framework for fast iteration-free simulations of models that normally require expensive electronic ground state optimizations prior to the force evaluations at every time step. XLBOMD uses dynamically driven auxiliary degrees of freedom that fluctuate about a variationally optimized ground state of an approximate "shadow" potential which approximates the true reference potential. While the requirements for such shadow potentials are well understood, constructing such potentials in practice has previously been ad hoc, and in this work, we present a systematic development of XLBOMD shadow potentials that match the reference potential to any order. We also introduce a framework for combining friction-like dissipation for the auxiliary degrees of freedom with general-order integration, a combination that was not previously possible. These developments are demonstrated with a simple fluctuating charge model and point induced dipole polarization models.

Vibrationally averaged dipole moments of methane and benzene isotopologues.

PubMed

Arapiraca, A F C; Mohallem, J R

2016-04-14

DFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C6H3D3 is about twice as large as the measured dipole moment of C6H5D. Computational progress is advanced concerning applications to larger systems and the choice of appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.

Molecular epidemiology of tuberculosis in foreign-born persons living in San Francisco.

PubMed

Suwanpimolkul, Gompol; Jarlsberg, Leah G; Grinsdale, Jennifer A; Osmond, Dennis; Kawamura, L Masae; Hopewell, Philip C; Kato-Maeda, Midori

2013-05-01

In San Francisco, 70% of the tuberculosis cases occur among foreign-born persons, mainly from China, the Philippines, and Mexico. We postulate that there are differences in the characteristics and risk factors for tuberculosis among these populations. To determine the clinical, epidemiological and microbiological characteristics of tuberculosis caused by recent infection and rapid evolution in the major groups of foreign-born and the U.S.-born populations. We analyzed data from a 20-year prospective community-based study of the molecular epidemiology of tuberculosis in San Francisco. We included all culture-positive tuberculosis cases in the City during the study period. We calculated and compared incidence rates, clinical and microbiological characteristics, and risk factors for being a secondary case between the various foreign-born and U.S.-born tuberculosis populations. Between 1991 and 2010, there were 4,058 new cases of tuberculosis, of which 1,226 (30%) were U.S.-born and 2,832 (70%) were foreign-born. A total of 3,278 (81%) were culture positive, of which 2,419 (74%) had complete data for analysis. The incidence rate, including the incidence rate of tuberculosis due to recent infection and rapid evolution, decreased significantly in the U.S.-born and the major foreign-born populations. The clinical and microbiological characteristics and the risk factors for tuberculosis due to recent infection differed among the groups. There are differences in the characteristics and the risk factors for tuberculosis due to recent transmission among the major foreign-born and U.S.-born populations in San Francisco. These differences should be considered for the design of targeted tuberculosis control interventions.

Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

PubMed

Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

2011-11-02

The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

Electron emission perpendicular to the polarization direction in laser-assisted XUV atomic ionization

NASA Astrophysics Data System (ADS)

Gramajo, A. A.; Della Picca, R.; Arbó, D. G.

2017-08-01

We present a theoretical study of ionization of the hydrogen atom due to an XUV pulse in the presence of an infrared (IR) laser with both fields linearly polarized in the same direction. In particular, we study the energy distribution of photoelectrons emitted perpendicularly to the polarization direction. As we previously showed in Gramajo et al. [Phys. Rev. A 94, 053404 (2016), 10.1103/PhysRevA.94.053404] for parallel emission, by means of a very simple semiclassical model which considers electron trajectories born at different ionization times, the electron energy spectrum can be interpreted as the interplay of intra- and intercycle interferences. However, contrary to the case of parallel emission the intracycle interference pattern stems from the coherent superposition of four electron trajectories giving rise to (i) interference of electron trajectories born during the same half cycle (intra-half-cycle interference) and (ii) interference between electron trajectories born during the first half cycle with those born during the second half cycle (inter-half-cycle interference). The intercycle interference is responsible for the formation of the sidebands. We also show that the destructive inter-half-cycle interference for the absorption and emission of an even number of IR laser photons is responsible for the characteristic sidebands in the perpendicular direction separated by twice the IR photon energy. This contrasts with the emission along the polarization axis (all sideband orders are present) since intra-half-cycle interferences do not exist in that case. The intracycle interference pattern works as a modulation of the sidebands and, in the same way, it is modulated by the intra-half-cycle interference pattern. We analyze the dependence of the energy spectrum on the laser intensity and the time delay between the XUV pulse and the IR laser. Finally, we show that our semiclassical simulations are in very good agreement with quantum calculations within the strong-field approximation and the numerical solution of the time-dependent Schrödinger equation, giving rise to nonzero emission, in contraposition to other theories.

Current and Future Repellent Technologies: The Potential of Spatial Repellents and Their Place in Mosquito-Borne Disease Control.

PubMed

Norris, Edmund J; Coats, Joel R

2017-01-29

Every year, approximately 700,000 people die from complications associated with etiologic disease agents transmitted by mosquitoes. While insecticide-based vector control strategies are important for the management of mosquito-borne diseases, insecticide-resistance and other logistical hurdles may lower the efficacy of this approach, especially in developing countries. Repellent technologies represent another fundamental aspect of preventing mosquito-borne disease transmission. Among these technologies, spatial repellents are promising alternatives to the currently utilized contact repellents and may significantly aid in the prevention of mosquito-borne disease if properly incorporated into integrated pest management approaches. As their deployment would not rely on prohibitively expensive or impractical novel accessory technologies and resources, they have potential utility in developing countries where the burden of mosquito-borne disease is most prevalent. This review aims to describe the history of various repellent technologies, highlight the potential of repellent technologies in preventing the spread of mosquito-borne disease, and discuss currently known mechanisms that confer resistance to current contact and spatial repellents, which may lead to the failures of these repellents. In the subsequent section, current and future research projects aimed at exploring long-lasting non-pyrethroid spatial repellent molecules along with new paradigms and rationale for their development will be discussed.

Current and Future Repellent Technologies: The Potential of Spatial Repellents and Their Place in Mosquito-Borne Disease Control

PubMed Central

Norris, Edmund J.; Coats, Joel R.

2017-01-01

Every year, approximately 700,000 people die from complications associated with etiologic disease agents transmitted by mosquitoes. While insecticide-based vector control strategies are important for the management of mosquito-borne diseases, insecticide-resistance and other logistical hurdles may lower the efficacy of this approach, especially in developing countries. Repellent technologies represent another fundamental aspect of preventing mosquito-borne disease transmission. Among these technologies, spatial repellents are promising alternatives to the currently utilized contact repellents and may significantly aid in the prevention of mosquito-borne disease if properly incorporated into integrated pest management approaches. As their deployment would not rely on prohibitively expensive or impractical novel accessory technologies and resources, they have potential utility in developing countries where the burden of mosquito-borne disease is most prevalent. This review aims to describe the history of various repellent technologies, highlight the potential of repellent technologies in preventing the spread of mosquito-borne disease, and discuss currently known mechanisms that confer resistance to current contact and spatial repellents, which may lead to the failures of these repellents. In the subsequent section, current and future research projects aimed at exploring long-lasting non-pyrethroid spatial repellent molecules along with new paradigms and rationale for their development will be discussed. PMID:28146066

A national study of socioeconomic status and tuberculosis rates by country of birth, United States, 1996-2005.

PubMed

Olson, Nicole A; Davidow, Amy L; Winston, Carla A; Chen, Michael P; Gazmararian, Julie A; Katz, Dolores J

2012-05-18

Tuberculosis (TB) in developed countries has historically been associated with poverty and low socioeconomic status (SES). In the past quarter century, TB in the United States has changed from primarily a disease of native-born to primarily a disease of foreign-born persons, who accounted for more than 60% of newly-diagnosed TB cases in 2010. The purpose of this study was to assess the association of SES with rates of TB in U.S.-born and foreign-born persons in the United States, overall and for the five most common foreign countries of origin. National TB surveillance data for 1996-2005 was linked with ZIP Code-level measures of SES (crowding, unemployment, education, and income) from U.S. Census 2000. ZIP Codes were grouped into quartiles from low SES to high SES and TB rates were calculated for foreign-born and U.S.-born populations in each quartile. TB rates were highest in the quartiles with low SES for both U.S.-born and foreign-born populations. However, while TB rates increased five-fold or more from the two highest to the two lowest SES quartiles among the U.S.-born, they increased only by a factor of 1.3 among the foreign-born. Low SES is only weakly associated with TB among foreign-born persons in the United States. The traditional associations of TB with poverty are not sufficient to explain the epidemiology of TB among foreign-born persons in this country and perhaps in other developed countries. TB outreach and research efforts that focus only on low SES will miss an important segment of the foreign-born population.

Quantifying Fusion Born Ion Populations in Magnetically Confined Plasmas using Ion Cyclotron Emission

DOE PAGES

Carbajal, L.; Warwick Univ., Coventry; Dendy, R. O.; ...

2017-03-07

Ion cyclotron emission (ICE) offers unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity P ICE scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, n /n i , of fusion-born alpha-particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a longstanding question in the physics of fusion alpha particle confinement and stability in MCF plasmas. It confirms the MCI as the likely emissionmore » mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas.« less

Quantifying Fusion Born Ion Populations in Magnetically Confined Plasmas using Ion Cyclotron Emission

NASA Astrophysics Data System (ADS)

Carbajal, L.; Dendy, R. O.; Chapman, S. C.; Cook, J. W. S.

2017-03-01

Ion cyclotron emission (ICE) offers a unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity PICE scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, nα/ni, of fusion born alpha particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a long-standing question in the physics of fusion alpha-particle confinement and stability in magnetic confinement fusion plasmas. It confirms the magnetoacoustic cyclotron instability as the likely emission mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas.

Quantifying Fusion Born Ion Populations in Magnetically Confined Plasmas using Ion Cyclotron Emission.

PubMed

Carbajal, L; Dendy, R O; Chapman, S C; Cook, J W S

2017-03-10

Ion cyclotron emission (ICE) offers a unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity P_{ICE} scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, n_{α}/n_{i}, of fusion born alpha particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a long-standing question in the physics of fusion alpha-particle confinement and stability in magnetic confinement fusion plasmas. It confirms the magnetoacoustic cyclotron instability as the likely emission mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas.

Quantum Theory of (H,H{Sub 2}) Scattering: Approximate Treatments of Reactive Scattering

DOE R&D Accomplishments Database

Tang, K. T.; Karplus, M.

1970-10-01

A quantum mechanical study is made of reactive scattering in the (H, H{sub 2}) system. The problem is formulated in terms of a form of the distorted-wave Born approximation (DWBA) suitable for collisions in which all particles have finite mass. For certain incident energies, differential and total cross sections, as well as other attributes of the reactive collisions, (e.g. reaction configuration), are determined. Two limiting models in the DWBA formulation are compared; in one, the molecule is unperturbed by the incoming atom and in the other, the molecule adiabatically follows the incoming atom. For thermal incident energies and semi-empirical interaction potential employed, the adiabatic model seems to be more appropriate. Since the DWBA method is too complicated for a general study of the (H, H{sub 2}) reaction, a much simpler approximation method, the ?linear model? is developed. This model is very different in concept from treatments in which the three atoms are constrained to move on a line throughout the collision. The present model includes the full three-dimensional aspect of the collision and it is only the evaluation of the transition matrix element itself that is simplified. It is found that the linear model, when appropriately normalized, gives results in good agreement with that of the DWBA method. By application of this model, the energy dependence, rotational state of dependence and other properties of the total and differential reactions cross sections are determined. These results of the quantum mechanical treatment are compared with the classical calculation for the same potential surface. The most important result is that, in agreement with the classical treatment, the differential cross sections are strongly backward peaked at low energies and shifts in the forward direction as the energy increases. Finally, the implications of the present calculations for a theory of chemical kinetics are discussed.

VLF Trimpi modelling on the path NWC-Dunedin using both finite element and 3D Born modelling

NASA Astrophysics Data System (ADS)

Nunn, D.; Hayakawa, K. B. M.

1998-10-01

This paper investigates the numerical modelling of VLF Trimpis, produced by a D region inhomogeneity on the great circle path. Two different codes are used to model Trimpis on the path NWC-Dunedin. The first is a 2D Finite Element Method Code (FEM), whose solutions are rigorous and valid in the strong scattering or non-Born limit. The second code is a 3D model that invokes the Born approximation. The predicted Trimpis from these codes compare very closely, thus confirming the validity of both models. The modal scattering matrices for both codes are analysed in some detail and are found to have a comparable structure. They indicate strong scattering between the dominant TM modes. Analysis of the scattering matrix from the FEM code shows that departure from linear Born behaviour occurs when the inhomogeneity has a horizontal scale size of about 100 km and a maximum electron density enhancement at 75 km altitude of about 6 electrons.

Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation

NASA Astrophysics Data System (ADS)

Tao, Guohua

2017-07-01

A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schrödinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent to Hamilton dynamics or Heisenberg equation based on a new multistate Meyer-Miller (MM) model. The derived MST formalism incorporates both diabatic and adiabatic representations as limiting cases and reduces to Ehrenfest or Born-Oppenheimer dynamics in the mean-field or the single-state limits, respectively. In the general multistate formalism, nuclear dynamics is represented in terms of a set of individual state-specific trajectories, while in the active state trajectory (AST) approximation, only one single nuclear trajectory on the active state is propagated with its augmented images running on all other states. The AST approximation combines the advantages of consistent nuclear-coupled electronic dynamics in the MM model and the single nuclear trajectory in the trajectory surface hopping (TSH) treatment and therefore may provide a potential alternative to both Ehrenfest and TSH methods. The resulting algorithm features in a consistent description of coupled electronic-nuclear dynamics and excellent numerical stability. The implementation of the MST approach to several benchmark systems involving multiple nonadiabatic transitions and conical intersection shows reasonably good agreement with exact quantum calculations, and the results in both representations are similar in accuracy. The AST treatment also reproduces the exact results reasonably, sometimes even quantitatively well, with a better performance in the adiabatic representation.

Approximate error conjugation gradient minimization methods

DOEpatents

Kallman, Jeffrey S

2013-05-21

In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

Thermodynamics of a Higher Dimensional Noncommutative Inspired Anti-de Sitter-Einstein-Born-Infeld Black Hole

NASA Astrophysics Data System (ADS)

González, Angélica; Linares, Román; Maceda, Marco; Sánchez-Santos, Oscar

2018-04-01

We analyze noncommutative deformations of a higher dimensional anti-de Sitter-Einstein-Born-Infeld black hole. Two models based on noncommutative inspired distributions of mass and charge are discussed and their thermodynamical properties such as the equation of state are explicitly calculated. In the (3 + 1)-dimensional case the Gibbs energy function of each model is used to discuss the presence of phase transitions.

Asymptotic form for the cross section for the Coulomb interacting rearrangement collisions

NASA Technical Reports Server (NTRS)

Omidvar, K.

1973-01-01

It is shown that in a rearrangement collision leading to the formation of the highly excited hydrogenlike states the cross section in all orders of the Born approximation behaves as 1/n sq, with n the principal quantum number, thus invalidating the Brinkman-Kramers approximation for large n. Similarly, in high energy inelastic electron-hydrogenlike atom collisions the exchange cross section for sufficiently large n dominates the direct excitation cross section.

Topologically nontrivial black holes in Lovelock-Born-Infeld gravity

NASA Astrophysics Data System (ADS)

Farhangkhah, N.

2018-04-01

We present the black hole solutions possessing horizon with nonconstant-curvature and additional scalar restrictions on the base manifold in Lovelock gravity coupled to Born-Infeld (BI) nonlinear electrodynamics. The asymptotic and near origin behavior of the metric is presented and we analyze different behaviors of the singularity. We find that, in contrast to the case of black hole solutions of BI-Lovelock gravity with constant curvature horizon and Maxwell-Lovelock gravity with non constant horizon which have only timelike singularities, spacelike, and timelike singularities may exist for BI-Lovelock black holes with nonconstant curvature horizon. By calculating the thermodynamic quantities, we study the effects of nonlinear electrodynamics via the Born-Infeld action. Stability analysis shows that black holes with positive sectional curvature, κ , possess an intermediate unstable phase and large and small black holes are stable. We see that while Ricci flat Lovelock-Born-Infeld black holes having exotic horizons are stable in the presence of Maxwell field or either Born Infeld field with large born Infeld parameter β , unstable phase appears for smaller values of β , and therefore nonlinearity brings in the instability.

Parental Rheumatoid Arthritis and Autism Spectrum Disorders in Offspring: A Danish Nationwide Cohort Study.

PubMed

Rom, Ane Lilleøre; Wu, Chun Sen; Olsen, Jørn; Jawaheer, Damini; Hetland, Merete Lund; Mørch, Lina Steinrud

2018-01-01

Maternal rheumatoid arthritis (RA) has been associated with an increased risk of autism spectrum disorder (ASD) in the offspring. We assessed the potential influence of both maternal and paternal RA on the risk of ASD in offspring to disentangle the influence of genetic inheritance from other conditions potentially leading to fetal programming. The nationwide cohort study included all children born alive from 1977 to 2008 in Denmark (N = 1,917,723). Cox regression models were used to calculate hazard rate ratios (HR) of ASD in offspring exposed to maternal or paternal RA, compared to unexposed children. Maternal RA was associated with an approximately 30% increased risk of ASD in the offspring (HR = 1.31 and 95% CI = 1.06-1.63). Also, paternal RA seemed to increase the risk of ASD by approximately 30% (HR = 1.33, 95% CI = 0.97-1.82). Our findings suggest maternal as well as paternal RA to be associated with an increased risk of ASD in the offspring, indicating that genetic factors associated with RA may also play a role in the etiology of ASD in children of parents with RA. Copyright © 2017 American Academy of Child and Adolescent Psychiatry. Published by Elsevier Inc. All rights reserved.

Molecular Epidemiology of Tuberculosis in Foreign-Born Persons Living in San Francisco

PubMed Central

Suwanpimolkul, Gompol; Jarlsberg, Leah G.; Grinsdale, Jennifer A.; Osmond, Dennis; Kawamura, L. Masae; Hopewell, Philip C.

2013-01-01

Rationale: In San Francisco, 70% of the tuberculosis cases occur among foreign-born persons, mainly from China, the Philippines, and Mexico. We postulate that there are differences in the characteristics and risk factors for tuberculosis among these populations. Objectives: To determine the clinical, epidemiological and microbiological characteristics of tuberculosis caused by recent infection and rapid evolution in the major groups of foreign-born and the U.S.-born populations. Methods: We analyzed data from a 20-year prospective community-based study of the molecular epidemiology of tuberculosis in San Francisco. We included all culture-positive tuberculosis cases in the City during the study period. Measurements and Main Results: We calculated and compared incidence rates, clinical and microbiological characteristics, and risk factors for being a secondary case between the various foreign-born and U.S.-born tuberculosis populations. Between 1991 and 2010, there were 4,058 new cases of tuberculosis, of which 1,226 (30%) were U.S.-born and 2,832 (70%) were foreign-born. A total of 3,278 (81%) were culture positive, of which 2,419 (74%) had complete data for analysis. The incidence rate, including the incidence rate of tuberculosis due to recent infection and rapid evolution, decreased significantly in the U.S.-born and the major foreign-born populations. The clinical and microbiological characteristics and the risk factors for tuberculosis due to recent infection differed among the groups. Conclusions: There are differences in the characteristics and the risk factors for tuberculosis due to recent transmission among the major foreign-born and U.S.-born populations in San Francisco. These differences should be considered for the design of targeted tuberculosis control interventions. PMID:23471470

Race differences in infant mortality from endogenous causes: a population-based study in North Carolina.

PubMed

Michielutte, R; Moore, M L; Meis, P J; Ernest, J M; Wells, H B

1994-02-01

This study examines the associations between race, birth weight, and mortality from endogenous causes for all singleton births born in 1984-1987 in a 20-county region of North Carolina. A more detailed analysis of preterm low birth weight infants examines these associations according to the proximate medical causes (medical etiology) of the preterm birth. Overall, black infants were found to have approximately twice the mortality risk of white infants. Most of the excess black mortality risk is explained by the larger proportion of black infants born at lower birth weights. The pattern of race differences in infant mortality by birth weight generally replicates the results of earlier studies, but the relative risk ratios within specific birth weight categories are smaller than previously reported. Among preterm low birth weight infants, the association between race and endogenous mortality differs within categories of medical etiology. The mortality risk is the same for black and white infants born preterm due to premature rupture of the membranes (PROM), lower for black infants born preterm due to medical problems, and higher for black infants born preterm due to idiopathic premature labor (IPL).

Regional teleseismic body-wave tomography with component-differential finite-frequency sensitivity kernels

NASA Astrophysics Data System (ADS)

Yu, Y.; Shen, Y.; Chen, Y. J.

2015-12-01

By using ray theory in conjunction with the Born approximation, Dahlen et al. [2000] computed 3-D sensitivity kernels for finite-frequency seismic traveltimes. A series of studies have been conducted based on this theory to model the mantle velocity structure [e.g., Hung et al., 2004; Montelli et al., 2004; Ren and Shen, 2008; Yang et al., 2009; Liang et al., 2011; Tang et al., 2014]. One of the simplifications in the calculation of the kernels is the paraxial assumption, which may not be strictly valid near the receiver, the region of interest in regional teleseismic tomography. In this study, we improve the accuracy of traveltime sensitivity kernels of the first P arrival by eliminating the paraxial approximation. For calculation efficiency, the traveltime table built by the Fast Marching Method (FMM) is used to calculate both the wave vector and the geometrical spreading at every grid in the whole volume. The improved kernels maintain the sign, but with different amplitudes at different locations. We also find that when the directivity of the scattered wave is being taken into consideration, the differential sensitivity kernel of traveltimes measured at the vertical and radial component of the same receiver concentrates beneath the receiver, which can be used to invert for the structure inside the Earth. Compared with conventional teleseismic tomography, which uses the differential traveltimes between two stations in an array, this method is not affected by instrument response and timing errors, and reduces the uncertainty caused by the finite dimension of the model in regional tomography. In addition, the cross-dependence of P traveltimes to S-wave velocity anomaly is significant and sensitive to the structure beneath the receiver. So with the component-differential finite-frequency sensitivity kernel, the anomaly of both P-wave and S-wave velocity and Vp/Vs ratio can be achieved at the same time.

The Thermochemical Stability of Ionic Noble Gas Compounds.

ERIC Educational Resources Information Center

Purser, Gordon H.

1988-01-01

Presents calculations that suggest stoichiometric, ionic, and noble gas-metal compounds may be stable. Bases calculations on estimated values of electron affinity, anionic radius for the noble gases and for the Born exponents of resulting crystals. Suggests the desirability of experiments designed to prepare compounds containing anionic,…

An approximate inverse scattering technique for reconstructing blockage profiles in water pipelines using acoustic transients.

PubMed

Jing, Liwen; Li, Zhao; Wang, Wenjie; Dubey, Amartansh; Lee, Pedro; Meniconi, Silvia; Brunone, Bruno; Murch, Ross D

2018-05-01

An approximate inverse scattering technique is proposed for reconstructing cross-sectional area variation along water pipelines to deduce the size and position of blockages. The technique allows the reconstructed blockage profile to be written explicitly in terms of the measured acoustic reflectivity. It is based upon the Born approximation and provides good accuracy, low computational complexity, and insight into the reconstruction process. Numerical simulations and experimental results are provided for long pipelines with mild and severe blockages of different lengths. Good agreement is found between the inverse result and the actual pipe condition for mild blockages.

Accounting for Location Error in Kalman Filters: Integrating Animal Borne Sensor Data into Assimilation Schemes

PubMed Central

Sengupta, Aritra; Foster, Scott D.; Patterson, Toby A.; Bravington, Mark

2012-01-01

Data assimilation is a crucial aspect of modern oceanography. It allows the future forecasting and backward smoothing of ocean state from the noisy observations. Statistical methods are employed to perform these tasks and are often based on or related to the Kalman filter. Typically Kalman filters assumes that the locations associated with observations are known with certainty. This is reasonable for typical oceanographic measurement methods. Recently, however an alternative and abundant source of data comes from the deployment of ocean sensors on marine animals. This source of data has some attractive properties: unlike traditional oceanographic collection platforms, it is relatively cheap to collect, plentiful, has multiple scientific uses and users, and samples areas of the ocean that are often difficult of costly to sample. However, inherent uncertainty in the location of the observations is a barrier to full utilisation of animal-borne sensor data in data-assimilation schemes. In this article we examine this issue and suggest a simple approximation to explicitly incorporate the location uncertainty, while staying in the scope of Kalman-filter-like methods. The approximation stems from a Taylor-series approximation to elements of the updating equation. PMID:22900005

A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program.

PubMed

Gonçalves, Cristina P; Mohallem, José R

2004-11-15

We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born-Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples.

Few-body quark dynamics for doubly heavy baryons and tetraquarks

NASA Astrophysics Data System (ADS)

Richard, Jean-Marc; Valcarce, Alfredo; Vijande, Javier

2018-03-01

We discuss the adequate treatment of the three- and four-body dynamics for the quark model picture of double-charm baryons and tetraquarks. We stress that the variational and Born-Oppenheimer approximations give energies very close to the exact ones, while the diquark approximation might be somewhat misleading. The Hall-Post inequalities also provide very useful lower bounds that exclude the possibility of stable tetraquarks for some mass ratios and some color wave functions.

Environmental effects on long term behavior of composite laminates

NASA Astrophysics Data System (ADS)

Singhal, S. N.; Chamis, C. C.

Model equations are presented for approximate methods simulating the long-term behavior of composite materials and structures in hot/humid service environments. These equations allow laminate property upgradings with time, and can account for the effects of service environments on creep response. These methodologies are illustrated for various individual and coupled temperature/moisture, longitudinal/transverse, and composite material type cases. Creep deformation is noted to rise dramatically for cases of matrix-borne, but not of fiber-borne, loading in hot, humid environments; the coupled influence of temperature and moisture is greater than a mere combination of their individual influences.

Environmental effects on long term behavior of composite laminates

NASA Technical Reports Server (NTRS)

Singhal, S. N.; Chamis, C. C.

1992-01-01

Model equations are presented for approximate methods simulating the long-term behavior of composite materials and structures in hot/humid service environments. These equations allow laminate property upgradings with time, and can account for the effects of service environments on creep response. These methodologies are illustrated for various individual and coupled temperature/moisture, longitudinal/transverse, and composite material type cases. Creep deformation is noted to rise dramatically for cases of matrix-borne, but not of fiber-borne, loading in hot, humid environments; the coupled influence of temperature and moisture is greater than a mere combination of their individual influences.

Balloon borne Antarctic frost point measurements and their impact on polar stratospheric cloud theories

NASA Technical Reports Server (NTRS)

Rosen, James M.; Hofmann, D. J.; Carpenter, J. R.; Harder, J. W.; Oltsmans, S. J.

1988-01-01

Balloon-borne frost point measurements were performed over Antarctica during September-October 1987 as part of the NOZE II effort at McMurdo. The results show water mixing ratios on the order of 2 ppmv in the 20 km region, suggesting that models of the springtime Antarctic stratosphere should be based on approximately 2 ppmv water vapor. Evidence indicating that some PSCs form at temperatures higher than the frost point in the 15 to 20 km region is discussed. This supports the binary HNO3-H2O theory of PSC composition.

Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

NASA Astrophysics Data System (ADS)

Heshmat, Mojgan; Privalov, Timofei

2017-09-01

Using Born-Oppenheimer molecular dynamics (BOMD), we explore the nature of interactions between H2 and the activated carbonyl carbon, C(carbonyl), of the acetone-B(C6F5)3 adduct surrounded by an explicit solvent (1,4-dioxane). BOMD simulations at finite (non-zero) temperature with an explicit solvent produced long-lasting instances of significant vibrational perturbation of the H—H bond and H2-polarization at C(carbonyl). As far as the characteristics of H2 are concerned, the dynamical transient state approximates the transition-state of the heterolytic H2-cleavage. The culprit is the concerted interactions of H2 with C(carbonyl) and a number of Lewis basic solvent molecules—i.e., the concerted C(carbonyl)⋯H2⋯solvent interactions. On one hand, the results presented herein complement the mechanistic insight gained from our recent transition-state calculations, reported separately from this article. But on the other hand, we now indicate that an idea of the sufficiency of just one simple reaction coordinate in solution-phase reactions can be too simplistic and misleading. This article goes in the footsteps of the rapidly strengthening approach of investigating molecular interactions in large molecular systems via "computational experimentation" employing, primarily, ab initio molecular dynamics describing reactants-interaction without constraints of the preordained reaction coordinate and/or foreknowledge of the sampling order parameters.

Magnetoelectric properties of Pb free Bi2FeTiO6: A theoretical investigation

NASA Astrophysics Data System (ADS)

Patra, Lokanath; Ravindran, P.

2018-05-01

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural optimization using total energy calculations for different potential structures show a minimum energy for a non-centrosymmetric rhombohedral structure with R3c space group. Bi2FeTiO6 is found to be an antiferromagnetic insulator with C-type magnetic ordering with bandgap value of 0.3 eV. The calculated magnetic moment of 3.52 μB at Fe site shows the high spin arrangement of 3d electrons which is also confirmed by our orbital projected density of states analysis. We have analyzed the characteristics of bonding present between the constituents of Bi2FeTiO6 with the help of calculated partial density of states and Born effective charges. The ground state of the nearest centrosymmetric structure is found to be a G-type antiferromagnet with half metallicity showing that by the application of external electric field we can not only get a polarized state but also change the magnetic ordering and electronic structure in the present compound indicating strong magnetoelectric coupling. The cation sites the coexistence of Bi 6s lone pair (bring disproportionate charge distribution) and Ti4+ d0 ions which brings covalency produces off-center displacement and favors a non-centrosymmetric ground state and thus ferroelectricity. Our Berry phase calculation gives a polarization of 48 µCcm-2 for Bi2FeTiO6.

Cluster-collision frequency. I. The long-range intercluster potential

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

Amadon, A.S.; Marlow, W.H.

1991-05-15

In recent years, gas-borne atomic and molecular clusters have emerged as subjects of basic physical and chemical interest and are gaining recognition for their importance in numerous applications. To calculate the evolution of the mass distribution of these clusters, their thermal collision rates are required. For computing these collision rates, the long-range interaction energy between clusters is required and is the subject of this paper. Utilizing a formulation of the iterated van der Waals interaction over discrete molecules that can be shown to converge with increasing numbers of atoms to the Lifshitz--van der Waals interaction for condensed matter, we calculatemore » the interaction energy as a function of center-of-mass separation for identical pairs of clusters of 13, 33, and 55 molecules of carbon tetrachloride in icosahedral and dodecahedral configurations. Two different relative orientations are chosen for each pair of clusters, and the energies are compared with energies calculated from the standard formula for continuum matter derived by summing over pair interactions with the Hamaker constant calculated according to Lifshitz theory. The results of these calculations give long-range interaction energies that assume typical adhesion-type values at cluster contact, unlike the unbounded results for the Lifshitz-Hamaker model. The relative difference between the discrete molecular energies and the continuum energies vanishes for {ital r}{sup *}{approx}2, where {ital r}{sup *} is the center-of-mass separation distance in units of cluster diameter. For larger separations, the relative difference changes sign, showing a value of approximately 15%, with the difference diminishing for increasing-sized clusters.« less

Season of death and birth predict patterns of mortality in Burkina Faso.

PubMed

Kynast-Wolf, Gisela; Hammer, Gaël P; Müller, Olaf; Kouyaté, Bocar; Becher, Heiko

2006-04-01

Mortality in developing countries has multiple causes. Some of these causes are linked to climatic conditions that differ over the year. Data on season-specific mortality are sparse. We analysed longitudinal data from a population of approximately 35,000 individuals in Burkina Faso. During the observation period 1993-2001, a total number of 4,098 deaths were recorded. The effect of season on mortality was investigated separately by age group as (i) date of death and (ii) date of birth. For (i), age-specific death rates by month of death were calculated. The relative effect of each month was assessed using the floating relative risk method and modelled continuously. For (ii), age-specific death rates by month of birth were calculated and the mean date of birth among deaths and survivors was compared. Overall mortality was found to be consistently higher during the dry season (November to May). The pattern was seen in all age groups except in infants where a peak was seen around the end of the rainy season. In infants we found a strong association between high mortality and being born during the time period September to February. No effect was seen for the other age groups. The observed excess mortality in young children at or around the end of the rainy season can be explained by the effects of infectious diseases and, in particular, malaria during this time period. In contrast, the excess mortality seen in older children and adults during the early dry season remains largely unexplained although specific infectious diseases such as meningitis and pneumonia are possible main causes. The association between high infant mortality and being born at around the end of the rainy season is probably explained by most of the malaria deaths in areas of high transmission intensity occurring in the second half of infancy.

Absolute cross section measurements for the scattering of low- and intermediate-energy electrons from PF3. I. Elastic scattering

NASA Astrophysics Data System (ADS)

Hishiyama, N.; Hoshino, M.; Blanco, F.; García, G.; Tanaka, H.

2017-12-01

We report absolute elastic differential cross sections (DCSs) for electron collisions with phosphorus trifluoride, PF3, molecules (e- + PF3) in the impact energy range of 2.0-200 eV and over a scattering angle range of 10°-150°. Measured angular distributions of scattered electron intensities were normalized by reference to the elastic DCSs of He. Corresponding integral and momentum-transfer cross sections were derived by extrapolating the angular range from 0° to 180° with the help of a modified phase-shift analysis. In addition, due to the large dipole moment of the considered molecule, the dipole-Born correction for the forward scattering angles has also been applied. As a part of this study, independent atom model calculations in combination with screening corrected additivity rule were also performed for elastic and inelastic (electronic excitation plus ionization) scattering using a complex optical potential method. Rotational excitation cross sections have been estimated with a dipole-Born approximation procedure. Vibrational excitations are not considered in this calculation. Theoretical data, at the differential and integral levels, were found to reasonably agree with the present experimental results. Furthermore, we explore the systematics of the elastic DCSs for the four-atomic trifluoride molecules of XF3 (X = B, N, and P) and central P-atom in PF3, showing that, owing to the comparatively small effect of the F-atoms, the present angular distributions of elastic DCSs are essentially dominated by the characteristic of the central P-atom at lower impact energies. Finally, these quantitative results for e- - PF3 collisions were compiled together with the previous data available in the literature in order to obtain a cross section dataset for modeling purposes. To comprehensively describe such a considerable amount of data, we proceed by first discussing, in this paper, the vibrationally elastic scattering processes whereas vibrational and electronic excitation shall be the subject of our following paper devoted to inelastic collisions.

Vibrationally averaged dipole moments of methane and benzene isotopologues

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

Arapiraca, A. F. C.; Centro Federal de Educação Tecnológica de Minas Gerais, Coordenação de Ciências, CEFET-MG, Campus I, 30.421-169 Belo Horizonte, MG; Mohallem, J. R., E-mail: rachid@fisica.ufmg.br

DFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C{sub 6}H{sub 3}D{sub 3} is about twice as large as the measured dipole moment of C{sub 6}H{sub 5}D. Computational progress is advanced concerning applications to larger systems and the choice ofmore » appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.« less

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Disparities in vaccinations and cancer screening among U.S.- and foreign-born Arab and European American non-Hispanic White women.

PubMed

Dallo, Florence J; Kindratt, Tiffany B

2015-01-01

Disparities in vaccinations and cancer screening exist when comparing foreign-born and U.S.-born women collectively and disaggregated by race and ethnicity. The purpose of this study was to estimate and compare the age-adjusted prevalence of not receiving a flu or pneumonia vaccine, clinical breast examination, mammogram or Pap smear among U.S.- and foreign-born White women by region of birth and examine associations while controlling for potential confounders. We pooled 12 years of National Health Interview Survey data (n = 117,893). To approximate an "Arab-American" ethnicity, we identified 15 "Arab" countries from the Middle East region that comprise the Arab Nations. Data was requested from the National Center for Health Statistics Research Data Center. We used the χ(2) statistic to compare descriptive statistics and odds ratios (ORs) with 95% CIs were used for inferential statistics. Compared to U.S.-born, foreign-born Whites from the Arab Nations had higher estimates of not receiving recommended vaccinations and cancer screenings. In crude and adjusted analyses, foreign-born Arab-American women were less likely to report receiving a flu vaccine (OR, 0.34; 95% CI, 0.21-0.58), pneumonia vaccine (OR, 0.14; 95% CI, 0.06-0.32), Pap smear (OR, 0.13; 95% CI, 0.05-0.31), or clinical breast examination (OR, 0.16; 95% CI, 0.07-0.37) compared with U.S.-born White women. There were no differences for mammography. This national study examining uptake of flu and pneumonia vaccines and preventive cancer screenings suggests that estimates are lower for foreign-born Arab-American women compared with U.S.-born White women. Future studies should collect qualitative data that assess the cultural context surrounding prevention and screening behaviors among Arab-American women. Copyright © 2015 Jacobs Institute of Women's Health. Published by Elsevier Inc. All rights reserved.

Binary-encounter electrons observed at 0 degree in collisions of 1--2-MeV/amu H sup + , C sup 6+ , N sup 7+ , O sup 8+ , and F sup 9+ ions with H sub 2 and He targets

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

Lee, D.H.; Richard, P.; Zouros, T.J.M.

The energy distribution of binary-encounter electrons (BEE) produced in collisions of 1--2 MeV/amu H{sup +} and bare C, N, O, and F ions with H{sub 2} and He gas targets is reported at 0{degree} with respect to the beam direction. These electrons result from ionization of the target due to hard collisions with the projectile and can thus be considered to be produced in a process analogous to elastic scattering of a free electron from a highly charged ion. An impulse-approximation (IA) model has been developed to describe this process in which quasifree'' target electrons undergo 180{degree} Rutherford scattering inmore » the projectile frame. The measured BEE double-differential production cross sections for bare ions were well described by this model and were found to scale with {ital Z}{sub {ital p}}{sup 2} and {ital E}{sub {ital p}}{sup {minus}({similar to}2.6--2.7)} where {ital Z}{sub {ital p}} and {ital E}{sub {ital p}} are the charge and energy of the projectile, respectively. An energy shift of the BEE below 4{ital t}, where {ital t} is the cusp electron energy, is observed and is also predicted by the IA treatment. A plane-wave Born approximation (PWBA) calculation for BEE production is also found to be in overall agreement with our data. However, the energy shift of the BEE peak could not be fully accounted for within this PWBA calculation.« less

Testicular cancer risk and maternal parity: a population-based cohort study.

PubMed

Westergaard, T; Andersen, P K; Pedersen, J B; Frisch, M; Olsen, J H; Melbye, M

1998-04-01

The aim was to study, in a population-based cohort design, whether first-born sons run a higher risk of testicular cancer than later born sons; to investigate whether this difference in risk was affected by birth cohort, age of the son, maternal age, interval to previous delivery and other reproductive factors; and, finally, to evaluate to what extent changes in women's parity over time might explain the increasing incidence of testicular cancer. By using data from the Civil Registration System, a database was established of all women born in Denmark since 1935 and all their children alive in 1968 or born later. Sons with testicular cancer were identified in the Danish Cancer Registry. Among 1015994 sons followed for 15981 967 person-years, 626 developed testicular cancer (443 non-seminomas, 183 seminomas). Later born sons had a decreased risk of testicular cancer (RR = 0.80, 95% CI = 0.67-0.95) compared with first-born sons. The RR was 0.79 (95% CI = 0.64-0.98) for non-seminomas and 0.81 (95% CI = 0.58-1.13) for seminomas. There was no association between testicular cancer risk and overall parity of the mother, maternal or paternal age at the birth of the son, or maternal age at first birth. The decreased risk of testicular cancer among later born sons was not modified by age, birth cohort, interval to the previous birth, sex of the first-born child, or maternal age at birth of the son or at first birth. The increased proportion of first-borns from birth cohort 1946 to birth cohort 1969 only explained around 3% of an approximated two-fold increase in incidence between the cohorts. Our data document a distinctly higher risk of testicular cancer in first-born compared with later born sons and suggest that the most likely explanation should be sought among exposures in utero. The increase in the proportion of first-borns in the population has only contributed marginally to the increase in testicular cancer incidence.

Sub-Coulomb He 3 transfer and its use to extract three-particle asymptotic normalization coefficients

DOE PAGES

Avila, M. L.; Baby, L. T.; Belarge, J.; ...

2018-01-22

In this work, data for the 13C( 6Li,t) 16O reaction, obtained in inverse kinematics at a 13C incident energy of 7.72 MeV, are presented. A distorted wave Born approximation (DWBA) analysis was used to extract spectroscopic factors and asymptotic normalization coefficients (ANCs) for the < 16O | 13C + 3He> overlaps, subject to the assumption of a fixed < 6Li | 3He + 3H> overlap. The variation of the extracted spectroscopic factors and ANCs as a function of various inputs to the DWBA calculations was explored. The extracted ANCs were found to vary as a cubic function of the radiusmore » of the potential well binding the transferred 3He to the 13C core while the spectroscopic factors varied as a quartic function of the radius. Finally, the ANC values could be determined to within a factor of two for this system.« less

The Impact of Social Security on Return Migration among Latin American Elderly in the U.S.

PubMed Central

Vega, Alma

2014-01-01

International migration has long been considered the preserve of working-age adults. However, the rapid diversification of the elderly population calls for increased attention to the migration patterns of this group and its possible motivations. This study examines whether Latin American immigrants who are primary Social Security beneficiaries are more likely to return to their home countries during later life if they receive lower Social Security benefits. Using a regression discontinuity approach on restricted data from the U.S. Social Security Administration (N=1,515), this study presents the results of a natural experiment whereby the Social Security Administration unexpectedly lowered the Social Security benefits of the 1917-1921 birth cohorts due to a miscalculation in the benefit-calculation formula. Results suggest that approximately 10% of primary Social Security beneficiaries from Latin America born close to these dates return migrated, the probability of which was not affected by Social Security benefit levels. PMID:26279596

All-theoretical prediction of cabin noise due to impingement of propeller vortices on a wing structure

NASA Technical Reports Server (NTRS)

Martinez, R.; Cole, J. E., III; Martini, K.; Westagard, A.

1987-01-01

Reported calculations of structure-borne cabin noise for a small twin engine aircraft powered by tractor propellers rely on the following three-stage methodological breakup of the problem: (1) the unsteady-aerodynamic prediction of wing lift harmonics caused by the whipping action of the vortex system trailed from each propeller; (2) the associated wing/fuselage structural response; (3) the cabin noise field for the computed wall vibration. The first part--the estimate of airloads--skirts a full-fledged aeroelastic situation by assuming the wing to be fixed in space while cancelling the downwash field of the cutting vortices. The model is based on an approximate high-frequency lifting-surface theory justified by the blade rate and flight Mach number of application. Its results drive a finite-element representation of the wing accounting for upper and lower skin surfaces, spars, ribs, and the presence of fuel. The fuselage, modeled as a frame-stiffened cylindrical shell, is bolted to the wing.

Damping of quasiparticles in a Bose-Einstein condensate coupled to an optical cavity

NASA Astrophysics Data System (ADS)

Kónya, G.; Szirmai, G.; Domokos, P.

2014-07-01

We present a general theory for calculating the damping rate of elementary density-wave excitations in a Bose-Einstein condensate strongly coupled to a single radiation field mode of an optical cavity. Thereby we give a detailed derivation of the huge resonant enhancement in the Beliaev damping of a density-wave mode, predicted recently by Kónya et al. [Phys. Rev. A 89, 051601(R) (2014), 10.1103/PhysRevA.89.051601]. The given density-wave mode constitutes the polaritonlike soft mode of the self-organization phase transition. The resonant enhancement takes place, in both the normal and the ordered phases, outside the critical region. We show that the large damping rate is accompanied by a significant frequency shift of this polariton mode. Going beyond the Born-Markov approximation and determining the poles of the retarded Green's function of the polariton, we reveal a strong coupling between the polariton and a collective mode in the phonon bath formed by the other density-wave modes.

Sub-Coulomb He 3 transfer and its use to extract three-particle asymptotic normalization coefficients

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

Avila, M. L.; Baby, L. T.; Belarge, J.

In this work, data for the 13C( 6Li,t) 16O reaction, obtained in inverse kinematics at a 13C incident energy of 7.72 MeV, are presented. A distorted wave Born approximation (DWBA) analysis was used to extract spectroscopic factors and asymptotic normalization coefficients (ANCs) for the < 16O | 13C + 3He> overlaps, subject to the assumption of a fixed < 6Li | 3He + 3H> overlap. The variation of the extracted spectroscopic factors and ANCs as a function of various inputs to the DWBA calculations was explored. The extracted ANCs were found to vary as a cubic function of the radiusmore » of the potential well binding the transferred 3He to the 13C core while the spectroscopic factors varied as a quartic function of the radius. Finally, the ANC values could be determined to within a factor of two for this system.« less

Optically adjustable valley Hall current in single-layer transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Pavlidis, Dimitris; Shi, Junxia

2018-02-01

The illumination of a single-layer transition metal dichalcogenide with an elliptically polarized light beam is shown to give rise to a differential rate of inter-band carrier excitation between the valence and conduction states around the valley edges, K and K' . This rate with a linear dependence on the beam ellipticity and inverse of the optical gap manifests as an asymmetric Fermi distribution between the valleys or a non-equilibrium population which under an external field and a Berry curvature induced anomalous velocity, results in an externally tunable finite valley Hall current. Surface imperfections that influence the excitation rates are included through the self-consistent Born approximation. Further, we describe applications centered around circular dichroism, quantum computing, and spin torque via optically excited spin currents within the framework of the suggested formalism. A closing summary points to the possibility of extending the calculations to composite charged particles like trions. The role of the substrate in renormalizing the fundamental band gap and moderating the valley Hall current is also discussed.

Sub-Coulomb 3He transfer and its use to extract three-particle asymptotic normalization coefficients

NASA Astrophysics Data System (ADS)

Avila, M. L.; Baby, L. T.; Belarge, J.; Keeley, N.; Kemper, K. W.; Koshchiy, E.; Kuchera, A. N.; Rogachev, G. V.; Rusek, K.; Santiago-Gonzalez, D.

2018-01-01

Data for the 13C(6Li,t )16O reaction, obtained in inverse kinematics at a 13C incident energy of 7.72 MeV, are presented. A distorted wave Born approximation (DWBA) analysis was used to extract spectroscopic factors and asymptotic normalization coefficients (ANCs) for the 〈" close="〉6Li∣3He +3H 〉">16O∣13C +3He overlaps, subject to the assumption of a fixed Nuclear interference in the Coulomb explosion of H2+ in short vuv laser fields.

PubMed

Førre, Morten; Barmaki, Samira; Bachau, Henri

2009-03-27

We report ab initio calculations of H2+ three-photon ionization by vuv/fs 10(12) W/cm(2) laser pulses including electronic and vibrational degrees of freedom in the Born-Oppenheimer approximation. The initial nuclear wave packet of H2+(1ssigma(g)) is assumed to be equal to the H2 vibrational ground state. For pulse durations longer than 10 fs, we find an unexpected modulation in the kinetic energy spectra of the correlated fragments (H++H+). It is shown that the structures in the spectra originate from the interference between a direct and a sequential dissociation channel. While the first channel is open even for relatively short pulses, the sequential one only opens for pulse durations longer than 10 fs. In the latter case we show that interference between the two components results in a modulated kinetic energy release spectrum in the dissociation channel 3dsigma(g), which is reflected in the ionization spectrum.

Investigation of discrete states and quasidiscrete structures observed in 150Sm and 152Sm using the ( p,tγ) reaction

DOE PAGES

Peter, Humby; Simon, Anna; Beausang, C. W.; ...

2016-01-01

New levels and γ-ray transitions were identified in 150,152Sm utilizing the (p,t) reaction and particle-γ coincidence data. A large, peak-like structure observed between 2.3–3.0 MeV in excitation energy in the triton energy spectra was also investigated. The orbital angular-momentum transfer was probed by comparing the experimental angular distributions of the outgoing tritons to calculated distorted wave Born approximation curves. The angular distributions of the outgoing tritons populating the peak-like structure are remarkably similar in the two reactions and are significantly different from the angular distributions associated with the nearby continuum region. Relative partial cross sections for the observed levels, anglemore » averaged between 34 and 58 degrees, were measured. In 150Sm, 39(4)% of the strength of the peak-like structure could be accounted for by the observed discrete states. This compares with a value of 93(15)% for 152Sm« less

Investigation of discrete states and quasidiscrete structures observed in 150Sm and 152Sm using the ( p,tγ) reaction

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

Peter, Humby; Simon, Anna; Beausang, C. W.

New levels and γ-ray transitions were identified in 150,152Sm utilizing the (p,t) reaction and particle-γ coincidence data. A large, peak-like structure observed between 2.3–3.0 MeV in excitation energy in the triton energy spectra was also investigated. The orbital angular-momentum transfer was probed by comparing the experimental angular distributions of the outgoing tritons to calculated distorted wave Born approximation curves. The angular distributions of the outgoing tritons populating the peak-like structure are remarkably similar in the two reactions and are significantly different from the angular distributions associated with the nearby continuum region. Relative partial cross sections for the observed levels, anglemore » averaged between 34 and 58 degrees, were measured. In 150Sm, 39(4)% of the strength of the peak-like structure could be accounted for by the observed discrete states. This compares with a value of 93(15)% for 152Sm« less

Extended Lagrangian Excited State Molecular Dynamics.

PubMed

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Electron scattering on molecules: search for semi-empirical indications

NASA Astrophysics Data System (ADS)

Fedus, Kamil; Karwasz, Grzegorz P.

2017-06-01

Reliable cross-sections for electron-molecule collisions are urgently needed for numerical modeling of various processes important from technological point of view. Unfortunately, a significant progress in theory and experiment over the last decade is not usually accompanied by the convergence of cross-sections measured at different laboratories and calculated with different methods. Moreover the most advanced contemporary theories involve such large basis sets and complicated equations that they are not easily applied to each specific molecule for which data are needed. For these reasons the search for semi-empirical indications in angular and energy dependencies of scattering cross-section becomes important. In this paper we make a brief review of the applicability of the Born-dipole approximation for elastic, rotational, vibrational and ionization processes that can occur during electron-molecule collisions. We take into account the most recent experimental findings as the reference points. Contribution to the Topical Issue "Atomic and Molecular Data and Their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.

Kerr effect from diffractive skew scattering in chiral px +/- ipy superconductors

NASA Astrophysics Data System (ADS)

König, Elio; Levchenko, Alex

We calculate the temperature dependent anomalous ac Hall conductance σH (Ω , T) for a two-dimensional chiral p-wave superconductor. This quantity determines the polar Kerr effect, as it was observed in Sr2RuO4. We concentrate on a single band model with arbitrary isotropic dispersion relation subjected to rare, weak impurities treated in the Born approximation. As we explicitly show by detailed computation, previously omitted contributions to extrinsic part of an anomalous Hall response, physically originating from diffractive skew scattering on quantum impurity complexes, appear to the leading order in impurity concentration. By direct comparison with published results from the literature we demonstrate the relevance of our findings for the interpretation of the Kerr effect measurements in superconductors. This work was financially supported in part by NSF Grants No. DMR-1606517 and ECCS-1560732 and at U of Wisconsin by the Office of the Vice Chancellor for Research and Graduate Education with funding from the Wisconsin Alumni Research Foundation.

Influence of external extrusion on stability of hydrogen molecule and its chaotic behavior

NASA Astrophysics Data System (ADS)

Jarosik, M. W.; SzczÈ©śniak, R.; Durajski, A. P.; Kalaga, J. K.; Leoński, W.

2018-01-01

We have determined the stability conditions of the hydrogen molecule under the influence of an external force of harmonic-type explicitly dependent on the amplitude (A) and frequency (Ω). The ground state of the molecule has been determined in the framework of the Born-Oppenheimer approximation, whereas the energy of the electronic subsystem has been calculated using the Hubbard model including all two-site electron interactions. The diagram of RT0(A ,Ω) , where RT0 denotes the distance between protons after the fixed initial time T0, allowed us to visualize the area of the instability with the complicated structure. We have shown that the vibrations of the hydrogen molecule have a chaotic nature for some points of the instability region. In addition to the amplitude and frequency of the extrusion, the control parameter of the stability of the molecule is the external force associated with pressure. The increase in its value causes the disappearance of the area of the instability and chaotic vibrations.

Interplay between topology and disorder in a two-dimensional semi-Dirac material

NASA Astrophysics Data System (ADS)

Sriluckshmy, P. V.; Saha, Kush; Moessner, Roderich

2018-01-01

We investigate the role of disorder in a two-dimensional semi-Dirac material characterized by a linear dispersion in one direction and a parabolic dispersion in the orthogonal direction. Using the self-consistent Born approximation, we show that disorder can drive a topological Lifshitz transition from an insulator to a semimetal, as it generates a momentum-independent off-diagonal contribution to the self-energy. Breaking time-reversal symmetry enriches the topological phase diagram with three distinct regimes—single-node trivial, two-node trivial, and two-node Chern. We find that disorder can drive topological transitions from both the single- and two-node trivial to the two-node Chern regime. We further analyze these transitions in an appropriate tight-binding Hamiltonian of an anisotropic hexagonal lattice by calculating the real-space Chern number. Additionally, we compute the disorder-averaged entanglement entropy which signals both the topological Lifshitz and Chern transition as a function of the anisotropy of the hexagonal lattice. Finally, we discuss experimental aspects of our results.

Quantum-mechanical predictions of electron-induced ionization cross sections of DNA components

NASA Astrophysics Data System (ADS)

Champion, Christophe

2013-05-01

Ionization of biomolecules remains still today rarely investigated on both the experimental and the theoretical sides. In this context, the present work appears as one of the first quantum mechanical approaches providing a multi-differential description of the electron-induced ionization process of the main DNA components for impact energies ranging from the target ionization threshold up to about 10 keV. The cross section calculations are here performed within the 1st Born approximation framework in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered electrons are both described by a plane wave. The biological targets of interest, namely, the DNA nucleobases and the sugar-phosphate backbone, are here described by means of the GAUSSIAN 09 system using the restricted Hartree-Fock method with geometry optimization. The theoretical predictions also obtained have shown a reasonable agreement with the experimental total ionization cross sections while huge discrepancies have been pointed out with existing theoretical models, mainly developed within a semi-classical framework.

Coherent electron emission from O2 in collisions with fast electrons

NASA Astrophysics Data System (ADS)

Chowdhury, Madhusree Roy; Stia, Carlos R.; Tachino, Carmen A.; Fojón, Omar A.; Rivarola, Roberto D.; Tribedi, Lokesh C.

2017-08-01

Absolute double differential cross sections (DDCS) of secondary electrons emitted in ionization of O2 by fast electrons have been measured for different emission angles. Theoretical calculations of atomic DDCS were obtained using the first Born approximation with an asymptotic charge of Z T = 1. The measured molecular DDCS were divided by twice the theoretical atomic DDCS to detect the presence of interference effects which was the aim of the experiment. The experimental to theoretical DDCS ratios showed clear signature of first order interference oscillation for all emission angles. The ratios were fitted by a first order Cohen-Fano type model. The variation of the oscillation amplitudes as a function of the electron emission angle showed a parabolic behaviour which goes through a minimum at 90°. The single differential and total ionization cross sections have also been deduced, besides the KLL Auger cross sections. In order to make a comparative study, we have discussed these results along with our recent experimental data obtained for N2 molecule.

Transient carrier dynamics in a Mott insulator with antiferromagnetic order

NASA Astrophysics Data System (ADS)

Iyoda, Eiki; Ishihara, Sumio

2014-03-01

We study transient dynamics of hole carriers injected into a Mott insulator with antiferromagnetic long-range order. This "dynamical hole doping" contrasts with chemical hole doping. The theoretical framework for the transient carrier dynamics is presented based on the two-dimensional t-J model. The time dependencies of the optical conductivity spectra, as well as the one-particle excitation spectra, are calculated based on the Keldysh Green's function formalism at zero temperature combined with the self-consistent Born approximation. In the early stage after dynamical hole doping, the Drude component appears, and then incoherent components originating from hole-magnon scattering start to grow. Fast oscillatory behavior owing to coherent magnon and slow relaxation dynamics are confirmed in the spectra. The time profiles are interpreted as doped bare holes being dressed by magnon clouds and relaxed into spin polaron quasiparticle states. The characteristic relaxation times for Drude and incoherent peaks strongly depend on the momentum of the dynamically doped hole and the exchange constant. Implications for recent pump-probe experiments are discussed.

Remote sensing of Earth terrain

NASA Technical Reports Server (NTRS)

Kong, Jin AU; Yueh, Herng-Aung

1990-01-01

The layered random medium model is used to investigate the fully polarimetric scattering of electromagnetic waves from vegetation. The vegetation canopy is modeled as an anisotropic random medium containing nonspherical scatterers with preferred alignment. The underlying medium is considered as a homogeneous half space. The scattering effect of the vegetation canopy are characterized by 3-D correlation functions with variances and correlation lengths respectively corresponding to the fluctuation strengths and the physical geometries of the scatterers. The strong fluctuation theory is used to calculate the anisotropic effective permittivity tensor of the random medium and the distorted Born approximation is then applied to obtain the covariance matrix which describes the fully polarimetric scattering properties of the vegetation field. This model accounts for all the interaction processes between the boundaries and the scatterers and includes all the coherent effects due to wave propagation in different directions such as the constructive and destructive interferences. For a vegetation canopy with low attenuation, the boundary between the vegetation and the underlying medium can give rise to significant coherent effects.

Effect of impurity resonant states on optical and thermoelectric properties on the surface of a topological insulator.

PubMed

Zhong, Min; Li, Shuai; Duan, Hou-Jian; Hu, Liang-Bin; Yang, Mou; Wang, Rui-Qiang

2017-06-21

We investigate the thermoelectric effect on a topological insulator surface with particular interest in impurity-induced resonant states. To clarify the role of the resonant states, we calculate the dc and ac conductivities and the thermoelectric coefficients along the longitudinal direction within the full Born approximation. It is found that at low temperatures, the impurity resonant state with strong energy de-pendence can lead to a zero-energy peak in the dc conductivity, whose height is sensitively dependent on the strength of scattering potential, and even can reverse the sign of the thermopower, implying the switching from n- to p-type carriers. Also, we exhibit the thermoelectric signatures for the filling process of a magnetic band gap by the resonant state. We further study the impurity effect on the dynamic optical conductivity, and find that the resonant state also generates an optical conductivity peak at the absorption edge for the interband transition. These results provide new perspectives for understanding the doping effect on topological insulator materials.

Simple prescription for computing the interparticle potential energy for D-dimensional gravity systems

NASA Astrophysics Data System (ADS)

Accioly, Antonio; Helayël-Neto, José; Barone, F. E.; Herdy, Wallace

2015-02-01

A straightforward prescription for computing the D-dimensional potential energy of gravitational models, which is strongly based on the Feynman path integral, is built up. Using this method, the static potential energy for the interaction of two masses is found in the context of D-dimensional higher-derivative gravity models, and its behavior is analyzed afterwards in both ultraviolet and infrared regimes. As a consequence, two new gravity systems in which the potential energy is finite at the origin, respectively, in D = 5 and D = 6, are found. Since the aforementioned prescription is equivalent to that based on the marriage between quantum mechanics (to leading order, i.e., in the first Born approximation) and the nonrelativistic limit of quantum field theory, and bearing in mind that the latter relies basically on the calculation of the nonrelativistic Feynman amplitude ({{M}NR}), a trivial expression for computing {{M}NR} is obtained from our prescription as an added bonus.

Receiver Design, Performance Analysis, and Evaluation for Space-Borne Laser Altimeters and Space-to-Space Laser Ranging Systems

NASA Technical Reports Server (NTRS)

Davidson, Frederic M.; Sun, Xiaoli; Field, Christopher T.

1996-01-01

This progress report consists of two separate reports. The first one describes our work on the use of variable gain amplifiers to increase the receiver dynamic range of space borne laser altimeters such as NASA's Geoscience Laser Altimeter Systems (GLAS). The requirement of the receiver dynamic range was first calculated. A breadboard variable gain amplifier circuit was made and the performance was fully characterized. The circuit will also be tested in flight on board the Shuttle Laser Altimeter (SLA-02) next year. The second report describes our research on the master clock oscillator frequency calibration for space borne laser altimeter systems using global positioning system (GPS) receivers.

Towards Accurate Ab Initio Predictions of the Spectrum of Methane

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2001-01-01

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

Beyond-Born-Oppenheimer effects in sub-kHz-precision photoassociation spectroscopy of ytterbium atoms

NASA Astrophysics Data System (ADS)

Borkowski, Mateusz; Buchachenko, Alexei A.; Ciuryło, Roman; Julienne, Paul S.; Yamada, Hirotaka; Kikuchi, Yuu; Takahashi, Kakeru; Takasu, Yosuke; Takahashi, Yoshiro

2017-12-01

We present high-resolution two-color photoassociation spectroscopy of Bose-Einstein condensates of ytterbium atoms. The use of narrow Raman resonances and careful examination of systematic shifts enabled us to measure 13 bound-state energies for three isotopologues of the ground-state ytterbium molecule with standard uncertainties of the order of 500 Hz. The atomic interactions are modeled using an ab initio based mass-scaled Born-Oppenheimer potential whose long-range van der Waals parameters and total WKB phase are fitted to experimental data. We find that the quality of the fit of this model, of about 112.9 kHz (rms) can be significantly improved by adding the recently calculated beyond-Born-Oppenheimer (BBO) adiabatic corrections [J. J. Lutz and J. M. Hutson, J. Mol. Spectrosc. 330, 43 (2016), 10.1016/j.jms.2016.08.007] and by partially treating the nonadiabatic effects using distance-dependent reduced masses. Our BBO interaction model represents the experimental data to within about 30.2 kHz on average, which is 3.7 times better than the "reference" Born-Oppenheimer model. We calculate the s -wave scattering lengths for bosonic isotopic pairs of ytterbium atoms with error bars over two orders of magnitude smaller than previous determinations. For example, the s -wave scattering length for 174Yb is +5.55812 (50 ) nm.

Benefits and risks of emerging technologies: integrating life cycle assessment and decision analysis to assess lumber treatment alternatives.

PubMed

Tsang, Michael P; Bates, Matthew E; Madison, Marcus; Linkov, Igor

2014-10-07

Assessing the best options among emerging technologies (e.g., new chemicals, nanotechnologies) is complicated because of trade-offs across benefits and risks that are difficult to quantify given limited and fragmented availability of information. This study demonstrates the integration of multicriteria decision analysis (MCDA) and life cycle assessment (LCA) to address technology alternative selection decisions. As a case study, prioritization of six lumber treatment alternatives [micronized copper quaternary (MCQ); alkaline copper quaternary (ACQ); water-borne copper naphthenate (CN); oil-borne copper naphthenate (CNo); water-borne copper quinolate (CQ); and water-borne zinc naphthenate (ZN)] for military use are considered. Multiattribute value theory (MAVT) is used to derive risk and benefit scores. Risk scores are calculated using a cradle-to-gate LCA. Benefit scores are calculated by scoring of cost, durability, and corrosiveness criteria. Three weighting schemes are used, representing Environmental, Military and Balanced stakeholder perspectives. Aggregated scores from all three perspectives show CQ to be the least favorable alterative. MCQ is identified as the most favorable alternative from the Environmental stakeholder perspective. From the Military stakeholder perspective, ZN is determined to be the most favorable alternative, followed closely by MCQ. This type of scoring and ranking of multiple heterogeneous criteria in a systematic and transparent way facilitates better justification of technology selection and regulation.

A 2.5-dimensional method for the prediction of structure-borne low-frequency noise from concrete rail transit bridges.

PubMed

Li, Qi; Song, Xiaodong; Wu, Dingjun

2014-05-01

Predicting structure-borne noise from bridges subjected to moving trains using the three-dimensional (3D) boundary element method (BEM) is a time consuming process. This paper presents a two-and-a-half dimensional (2.5D) BEM-based procedure for simulating bridge-borne low-frequency noise with higher efficiency, yet no loss of accuracy. The two-dimensional (2D) BEM of a bridge with a constant cross section along the track direction is adopted to calculate the spatial modal acoustic transfer vectors (MATVs) of the bridge using the space-wave number transforms of its 3D modal shapes. The MATVs calculated using the 2.5D method are then validated by those computed using the 3D BEM. The bridge-borne noise is finally obtained through the MATVs and modal coordinate responses of the bridge, considering time-varying vehicle-track-bridge dynamic interaction. The presented procedure is applied to predict the sound pressure radiating from a U-shaped concrete bridge, and the computed results are compared with those obtained from field tests on Shanghai rail transit line 8. The numerical results match well with the measured results in both time and frequency domains at near-field points. Nevertheless, the computed results are smaller than the measured ones for far-field points, mainly due to the sound radiation from adjacent spans neglected in the current model.

Suburban migration and the birth outcome of Chicago-born white and African-American women: the merit of the healthy migrant theory?

PubMed

Collins, James W; Rankin, Kristin M; Janowiak, Christine M

2013-11-01

The healthy migrant theory posits that women who migrate before pregnancy are intrinsically healthier and therefore have better birth outcomes than those who don't move. Objective. To determine whether migration to the suburbs is associated with lower rates of preterm (<37 weeks) birth among Chicago-born White and African-American mothers. We performed stratified and multilevel logistic regression analyses on an Illinois transgenerational dataset of non-Latino White and African-American infants (1989-1991) and their mothers (1956-1976) with appended US census income information. Forty percent of Chicago-born White mothers (N = 45,135) migrated to Suburban Cook County and 30 % migrated to the more geographically distant collar counties. In contrast, 10 % of Chicago-born African-American mothers (N = 41,221) migrated to Suburban Cook and only two percent migrated to the collar counties. Chicago-born White and African-American migrant mothers to Suburban Cook County had lower preterm birth rates than their non-migrant counterparts; RR = 0.8 (0.8-0.9) and 0.8 (0.7-0.8), respectively. When neighborhood income was singularly taken into account, the protective association of suburban migration and preterm birth disappeared among Chicago-born Whites. In race-specific multilevel multivariate regression models which included neighborhood income, the adjusted odds ratio of preterm birth, low birth weight, and small for gestational-age for Chicago-born White and African-American migrant (compared to non-migrant) mothers approximated unity. Neighborhood income underlies the protective association of suburban migration and birth outcome among Chicago-born White and African-American mothers. These findings do not support the healthy migrant hypothesis of reproductive outcome.

Students' Moral Reasoning as Related to Cultural Background and Educational Experience.

ERIC Educational Resources Information Center

Bar-Yam, Miriam; And Others

The relationship between moral development and cultural and educational background is examined. Approximately 120 Israeli youth representing different social classes, sex, religious affiliation, and educational experience were interviewed. The youth interviewed included urban middle and lower class students, Kibbutz-born, Youth Aliyah…

Research notes : pavement markings using waterborne paint and Visibeads in Region 2.

DOT National Transportation Integrated Search

1995-01-01

In order to address the problems associated with solvent-borne patins, ODOT Region 2 staff bought sufficient waterborne paint to place approximately 760 linear miles of stripes. This enabled the Region staff to evaluate state-of-the-art materials and...

Aharonov-Casher effect and quantum transport in graphene based nano rings: A self-consistent Born approximation

NASA Astrophysics Data System (ADS)

Ghaderzadeh, A.; Rahbari, S. H. Ebrahimnazhad; Phirouznia, A.

2018-03-01

In this study, Rashba coupling induced Aharonov-Casher effect in a graphene based nano ring is investigated theoretically. The graphene based nano ring is considered as a central device connected to semi-infinite graphene nano ribbons. In the presence of the Rashba spin-orbit interaction, two armchair shaped edge nano ribbons are considered as semi-infinite leads. The non-equilibrium Green's function approach is utilized to obtain the quantum transport characteristics of the system. The relaxation and dephasing mechanisms within the self-consistent Born approximation is scrutinized. The Lopez-Sancho method is also applied to obtain the self-energy of the leads. We unveil that the non-equilibrium current of the system possesses measurable Aharonov-Casher oscillations with respect to the Rashba coupling strength. In addition, we have observed the same oscillations in dilute impurity regimes in which amplitude of the oscillations is shown to be suppressed as a result of the relaxations.

Quantitative determination of the lateral density and intermolecular correlation between proteins anchored on the membrane surfaces using grazing incidence small-angle X-ray scattering and grazing incidence X-ray fluorescence.

PubMed

Abuillan, Wasim; Vorobiev, Alexei; Hartel, Andreas; Jones, Nicola G; Engstler, Markus; Tanaka, Motomu

2012-11-28

As a physical model of the surface of cells coated with densely packed, non-crystalline proteins coupled to lipid anchors, we functionalized the surface of phospholipid membranes by coupling of neutravidin to biotinylated lipid anchors. After the characterization of fine structures perpendicular to the plane of membrane using specular X-ray reflectivity, the same membrane was characterized by grazing incidence small angle X-ray scattering (GISAXS). Within the framework of distorted wave Born approximation and two-dimensional Percus-Yevick function, we can analyze the form and structure factors of the non-crystalline, membrane-anchored proteins for the first time. As a new experimental technique to quantify the surface density of proteins on the membrane surface, we utilized grazing incidence X-ray fluorescence (GIXF). Here, the mean intermolecular distance between proteins from the sulfur peak intensities can be calculated by applying Abelé's matrix formalism. The characteristic correlation distance between non-crystalline neutravidin obtained by the GISAXS analysis agrees well with the intermolecular distance calculated by GIXF, suggesting a large potential of the combination of GISAXS and GIXF in probing the lateral density and correlation of non-crystalline proteins displayed on the membrane surface.

The Experimental Study of Nuclear Astrophysics Reaction Rate of 93Zr(n,γ)94Zr

NASA Astrophysics Data System (ADS)

Gan, L.; Li, Z. H.; Su, J.; Yan, S. Q.; Guo, B.; Du, X. C.; Wu, Z. D.; Zeng, S.; Jin, S. J.; Wang, Y. B.; Bai, X. X.; Zhang, W. J.; Sun, H. B.; Li, E. T.

The slow neutron capture (s-) process plays a very important role in the nucleosynthesis, which produces about half of the elements heavier than iron. 94Zr is mainly from 93Zr(n,γ)94Zr in the s-process, and the direct component of the 93Zr(n,γ)94Zr capture reaction can be derived from the neutron spectroscopic factor of 94Zr. As the existing neutron spectroscopic factors of 94Zr vary from each other up to 60%, a new work should be adopted to measure it exactly. In the present work, the angular distributions of 94Zr(13C,13C)94Zr, 94Zr(12C,12C)94Zr and 94Zr(12C,13C)93Zr were obtained using the highprecision Q3D magnetic spectrograph. In addition, distorted-wave Born approximation (DWBA) calculations of the transfer differential cross sections were performed. The calculated result displays a good agreement with the experiment data, and a value of 2.60±0.20 for the neutron spectroscopic factor of 94Zr was extracted, and the direct capture cross section versus neutron energy of 93Zr(n,γ)94Zr for the ground state of 94Zr was obtained too.

The Evolution of the Galactic Thick Disk with the LAMOST Survey

NASA Astrophysics Data System (ADS)

Li, Chengdong; Zhao, Gang

2017-11-01

We select giant stars from LAMOST data release 3 (hereafter DR3) based on their spectral properties and atmospheric parameters in order to detect the structure and kinematic properties of the Galactic thick disk. The spatial motions of our sample stars are calculated. We obtain 2035 thick-disk giant stars by using a kinematic criterion. We confirm the existence of the metal-weak thick disk. The most metal-deficient star in our sample has [{Fe}/{{H}}]=-2.34. We derive the radial and vertical metallicity gradients, which are +0.035 ± 0.010 and -0.164 ± 0.010 dex kpc-1respectively. Then we estimate the scale length and scale height of the thick disk using the Jeans equation, and the results are {h}R=3.0+/- 0.1 {kpc} and {h}Z=0.9+/- 0.1 {kpc}. The scale length of the thick disk is approximately equal to that of the thin disk from several previous works. Finally, we calculate the orbital parameters of our sample stars, and discuss the formation scenario of the thick disk. Our result for the distribution of stellar orbital eccentricity excludes the accretion scenario. We conclude that the thick disk stars are mainly born inside the Milky Way.

Evaluation of computational models and cross sections used by MCNP6 for simulation of characteristic X-ray emission from thick targets bombarded by kiloelectronvolt electrons

NASA Astrophysics Data System (ADS)

Poškus, A.

2016-09-01

This paper evaluates the accuracy of the single-event (SE) and condensed-history (CH) models of electron transport in MCNP6.1 when simulating characteristic Kα, total K (=Kα + Kβ) and Lα X-ray emission from thick targets bombarded by electrons with energies from 5 keV to 30 keV. It is shown that the MCNP6.1 implementation of the CH model for the K-shell impact ionization leads to underestimation of the K yield by 40% or more for the elements with atomic numbers Z < 15 and overestimation of the Kα yield by more than 40% for the elements with Z > 25. The Lα yields are underestimated by more than an order of magnitude in CH mode, because MCNP6.1 neglects X-ray emission caused by electron-impact ionization of L, M and higher shells in CH mode (the Lα yields calculated in CH mode reflect only X-ray fluorescence, which is mainly caused by photoelectric absorption of bremsstrahlung photons). The X-ray yields calculated by MCNP6.1 in SE mode (using ENDF/B-VII.1 library data) are more accurate: the differences of the calculated and experimental K yields are within the experimental uncertainties for the elements C, Al and Si, and the calculated Kα yields are typically underestimated by (20-30)% for the elements with Z > 25, whereas the Lα yields are underestimated by (60-70)% for the elements with Z > 49. It is also shown that agreement of the experimental X-ray yields with those calculated in SE mode is additionally improved by replacing the ENDF/B inner-shell electron-impact ionization cross sections with the set of cross sections obtained from the distorted-wave Born approximation (DWBA), which are also used in the PENELOPE code system. The latter replacement causes a decrease of the average relative difference of the experimental X-ray yields and the simulation results obtained in SE mode to approximately 10%, which is similar to accuracy achieved with PENELOPE. This confirms that the DWBA inner-shell impact ionization cross sections are significantly more accurate than the corresponding ENDF/B cross sections when energy of incident electrons is of the order of the binding energy.

A flexible Bayesian hierarchical model of preterm birth risk among US Hispanic subgroups in relation to maternal nativity and education

PubMed Central

2011-01-01

Background Previous research has documented heterogeneity in the effects of maternal education on adverse birth outcomes by nativity and Hispanic subgroup in the United States. In this article, we considered the risk of preterm birth (PTB) using 9 years of vital statistics birth data from New York City. We employed finer categorizations of exposure than used previously and estimated the risk dose-response across the range of education by nativity and ethnicity. Methods Using Bayesian random effects logistic regression models with restricted quadratic spline terms for years of completed maternal education, we calculated and plotted the estimated posterior probabilities of PTB (gestational age < 37 weeks) for each year of education by ethnic and nativity subgroups adjusted for only maternal age, as well as with more extensive covariate adjustments. We then estimated the posterior risk difference between native and foreign born mothers by ethnicity over the continuous range of education exposures. Results The risk of PTB varied substantially by education, nativity and ethnicity. Native born groups showed higher absolute risk of PTB and declining risk associated with higher levels of education beyond about 10 years, as did foreign-born Puerto Ricans. For most other foreign born groups, however, risk of PTB was flatter across the education range. For Mexicans, Central Americans, Dominicans, South Americans and "Others", the protective effect of foreign birth diminished progressively across the educational range. Only for Puerto Ricans was there no nativity advantage for the foreign born, although small numbers of foreign born Cubans limited precision of estimates for that group. Conclusions Using flexible Bayesian regression models with random effects allowed us to estimate absolute risks without strong modeling assumptions. Risk comparisons for any sub-groups at any exposure level were simple to calculate. Shrinkage of posterior estimates through the use of random effects allowed for finer categorization of exposures without restricting joint effects to follow a fixed parametric scale. Although foreign born Hispanic women with the least education appeared to generally have low risk, this seems likely to be a marker for unmeasured environmental and behavioral factors, rather than a causally protective effect of low education itself. PMID:21504612

A flexible Bayesian hierarchical model of preterm birth risk among US Hispanic subgroups in relation to maternal nativity and education.

PubMed

Kaufman, Jay S; MacLehose, Richard F; Torrone, Elizabeth A; Savitz, David A

2011-04-19

Previous research has documented heterogeneity in the effects of maternal education on adverse birth outcomes by nativity and Hispanic subgroup in the United States. In this article, we considered the risk of preterm birth (PTB) using 9 years of vital statistics birth data from New York City. We employed finer categorizations of exposure than used previously and estimated the risk dose-response across the range of education by nativity and ethnicity. Using Bayesian random effects logistic regression models with restricted quadratic spline terms for years of completed maternal education, we calculated and plotted the estimated posterior probabilities of PTB (gestational age < 37 weeks) for each year of education by ethnic and nativity subgroups adjusted for only maternal age, as well as with more extensive covariate adjustments. We then estimated the posterior risk difference between native and foreign born mothers by ethnicity over the continuous range of education exposures. The risk of PTB varied substantially by education, nativity and ethnicity. Native born groups showed higher absolute risk of PTB and declining risk associated with higher levels of education beyond about 10 years, as did foreign-born Puerto Ricans. For most other foreign born groups, however, risk of PTB was flatter across the education range. For Mexicans, Central Americans, Dominicans, South Americans and "Others", the protective effect of foreign birth diminished progressively across the educational range. Only for Puerto Ricans was there no nativity advantage for the foreign born, although small numbers of foreign born Cubans limited precision of estimates for that group. Using flexible Bayesian regression models with random effects allowed us to estimate absolute risks without strong modeling assumptions. Risk comparisons for any sub-groups at any exposure level were simple to calculate. Shrinkage of posterior estimates through the use of random effects allowed for finer categorization of exposures without restricting joint effects to follow a fixed parametric scale. Although foreign born Hispanic women with the least education appeared to generally have low risk, this seems likely to be a marker for unmeasured environmental and behavioral factors, rather than a causally protective effect of low education itself.

Forces on nuclei moving on autoionizing molecular potential energy surfaces.

PubMed

Moiseyev, Nimrod

2017-01-14

Autoionization of molecular systems occurs in diatomic molecules and in small biochemical systems. Quantum chemistry packages enable calculation of complex potential energy surfaces (CPESs). The imaginary part of the CPES is associated with the autoionization decay rate, which is a function of the molecular structure. Molecular dynamics simulations, within the framework of the Born-Oppenheimer approximation, require the definition of a force field. The ability to calculate the forces on the nuclei in bio-systems when autoionization takes place seems to rely on an understanding of radiative damages in RNA and DNA arising from the release of slow moving electrons which have long de Broglie wavelengths. This work addresses calculation of the real forces on the nuclei moving on the CPES. By using the transformation of the time-dependent Schrödinger equation, previously used by Madelung, we proved that the classical forces on nuclei moving on the CPES correlated with the gradient of the real part of the CPES. It was proved that the force on the nuclei of the metastable molecules is time independent although the probability to detect metastable molecules exponentially decays. The classical force is obtained from the transformed Schrödinger equation when ℏ=0 and the Schrödinger equation is reduced to the classical (Newtonian) equations of motion. The forces on the nuclei regardless on what potential energy surface they move (parent CPES or product real PESs) vary in time due to the autoionization process.

The fading American dream: Trends in absolute income mobility since 1940.

PubMed

Chetty, Raj; Grusky, David; Hell, Maximilian; Hendren, Nathaniel; Manduca, Robert; Narang, Jimmy

2017-04-28

We estimated rates of "absolute income mobility"-the fraction of children who earn more than their parents-by combining data from U.S. Census and Current Population Survey cross sections with panel data from de-identified tax records. We found that rates of absolute mobility have fallen from approximately 90% for children born in 1940 to 50% for children born in the 1980s. Increasing Gross Domestic Product (GDP) growth rates alone cannot restore absolute mobility to the rates experienced by children born in the 1940s. However, distributing current GDP growth more equally across income groups as in the 1940 birth cohort would reverse more than 70% of the decline in mobility. These results imply that reviving the "American dream" of high rates of absolute mobility would require economic growth that is shared more broadly across the income distribution. Copyright © 2017, American Association for the Advancement of Science.

Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

NASA Astrophysics Data System (ADS)

Shamasundar, K. R.

2018-06-01

We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

A multiplex serologic platform for diagnosis of tick-borne diseases.

PubMed

Tokarz, Rafal; Mishra, Nischay; Tagliafierro, Teresa; Sameroff, Stephen; Caciula, Adrian; Chauhan, Lokendrasingh; Patel, Jigar; Sullivan, Eric; Gucwa, Azad; Fallon, Brian; Golightly, Marc; Molins, Claudia; Schriefer, Martin; Marques, Adriana; Briese, Thomas; Lipkin, W Ian

2018-02-16

Tick-borne diseases are the most common vector-borne diseases in the United States, with serology being the primary method of diagnosis. We developed the first multiplex, array-based assay for serodiagnosis of tick-borne diseases called the TBD-Serochip. The TBD-Serochip was designed to discriminate antibody responses to 8 major tick-borne pathogens present in the United States, including Anaplasma phagocytophilum, Babesia microti, Borrelia burgdorferi, Borrelia miyamotoi, Ehrlichia chaffeensis, Rickettsia rickettsii, Heartland virus and Powassan virus. Each assay contains approximately 170,000 12-mer linear peptides that tile along the protein sequence of the major antigens from each agent with 11 amino acid overlap. This permits accurate identification of a wide range of specific immunodominant IgG and IgM epitopes that can then be used to enhance diagnostic accuracy and integrate differential diagnosis into a single assay. To test the performance of the TBD-Serochip, we examined sera from patients with confirmed Lyme disease, babesiosis, anaplasmosis, and Powassan virus disease. We identified a wide range of specific discriminatory epitopes that facilitated accurate diagnosis of each disease. We also identified previously undiagnosed infections. Our results indicate that the TBD-Serochip is a promising tool for a differential diagnosis not available with currently employed serologic assays for TBDs.

Electrical excitability: a spectrum of properties in the progeny of a single embryonic neuroblast.

PubMed Central

Goodman, C S; Pearson, K G; Spitzer, N C

1980-01-01

We have examined the range of some properties of the progeny of a single embryonic precursor cell in the grasshopper. The approximately 100 progeny of this single neuroblast share certain features such as their transmitter and some aspects of their morphology; at the same time, however, they demonstrate a broad spectrum of electrical properties, from spiking to non-spiking neurons. The first-born progeny are spiking neurons with peripheral axons. Many of the progeny, including all of the last-born, do not generate action potentials. The nonspiking progeny are local intraganglionic neurons and appear to compose a major proportion of the progeny of this neuroblast. All of the nonspiking neurons have calcium inward current channels and can make action potentials when outward current channels are blocked. We propose a model for grasshopper neurogenesis based on cell lineage such that (i) certain features (e.g., transmitter) are shared by the progeny of all cell divisions from a single neuroblast, and (ii) other features (e.g., electrical properties) are shared by the progeny of a given birth position (e.g., first versus last born) from all of the neuroblasts. According to this model, the first-born progeny from all neuroblasts are spiking neurons, whereas the last-born are nonspiking. Images PMID:6246499

Language functions in preterm-born children: a systematic review and meta-analysis.

PubMed

van Noort-van der Spek, Inge L; Franken, Marie-Christine J P; Weisglas-Kuperus, Nynke

2012-04-01

Preterm-born children (<37 weeks' gestation) have higher rates of language function problems compared with term-born children. It is unknown whether these problems decrease, deteriorate, or remain stable over time. The goal of this research was to determine the developmental course of language functions in preterm-born children from 3 to 12 years of age. Computerized databases Embase, PubMed, Web of Knowledge, and PsycInfo were searched for studies published between January 1995 and March 2011 reporting language functions in preterm-born children. Outcome measures were simple language function assessed by using the Peabody Picture Vocabulary Test and complex language function assessed by using the Clinical Evaluation of Language Fundamentals. Pooled effect sizes (in terms of Cohen's d) and 95% confidence intervals (CI) for simple and complex language functions were calculated by using random-effects models. Meta-regression was conducted with mean difference of effect size as the outcome variable and assessment age as the explanatory variable. Preterm-born children scored significantly lower compared with term-born children on simple (d = -0.45 [95% CI: -0.59 to -0.30]; P < .001) and on complex (d = -0.62 [95% CI: -0.82 to -0.43]; P < .001) language function tests, even in the absence of major disabilities and independent of social economic status. For complex language function (but not for simple language function), group differences between preterm- and term-born children increased significantly from 3 to 12 years of age (slope = -0.05; P = .03). While growing up, preterm-born children have increasing difficulties with complex language function.

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

NASA Astrophysics Data System (ADS)

Guo, Guang-Yu; Ishibashi, Shoji; Tamura, Tomoyuki; Terakura, Kiyoyuki

2007-03-01

Since the discovery of carbon nanotubes (CNTs) in 1991 by Iijima, carbon and other nanotubes have attracted considerable interest worldwide because of their unusual properties and also great potentials for technological applications. Though CNTs continue to attract great interest, other nanotubes such as BN nanotubes (BN-NTs) may offer different opportunities that CNTs cannot provide. In this contribution, we present the results of our recent systematic ab initio calculations of the static dielectric constant, electric polarizability, Born dynamical charge, electrostriction coefficient and piezoelectric constant of BN-NTs using the latest crystalline finite electric field theory [1]. [1] I. Souza, J. Iniguez, and D. Vanderbilt, Phys. Rev. Lett. 89, 117602 (2002); P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002).

Recovering refractive index correlation function from measurement of tissue scattering phase function (Conference Presentation)

NASA Astrophysics Data System (ADS)

Rogers, Jeremy D.

2016-03-01

Numerous methods have been developed to quantify the light scattering properties of tissue. These properties are of interest in diagnostic and screening applications due to sensitivity to changes in tissue ultrastructure and changes associated with disease such as cancer. Tissue is considered a weak scatterer because that the mean free path is much larger than the correlation length. When this is the case, all scattering properties can be calculated from the refractive index correlation function Bn(r). Direct measurement of Bn(r) is challenging because it requires refractive index measurement at high resolution over a large tissue volume. Instead, a model is usually assumed. One particularly useful model, the Whittle-Matern function includes several realistic function types such as mass fractal and exponential. Optical scattering properties for weakly scattering media can be determined analytically from Bn(r) by applying the Rayleigh-Gans-Debye (RGD) or Born Approximation, and so measured scattering properties are used to fit parameters of the model function. Direct measurement of Bn(r) would provide confirmation that the function is a good representation of tissue or help in identifying the length scale at which changes occur. The RGD approximation relates the scattering phase function to the refractive index correlation function through a Fourier transform. This can be inverted without approximation, so goniometric measurement of the scattering can be converted to Bn(r). However, geometric constraints of the measurement of the phase function, angular resolution, and wavelength result in a band limited measurement of Bn(r). These limits are discussed and example measurements are described.

Enhanced Solar Energy Absorption by Internally-mixed Black Carbon in Snow Grains

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

Flanner, M. G.; Liu, Xiaohong; Zhou, Cheng

2012-05-30

Here we explore light absorption by snowpack containing black carbon (BC) particles residing within ice grains. Basic considerations of particle volumes and BC/snow mass concentrations show that there are generally 0:05-109 BC particles for each ice grain. This suggests that internal BC is likely distributed as multiple inclusions within ice grains, and thus the dynamic effective medium approximation (DEMA) (Chylek and Srivastava, 1983) is a more appropriate optical representation for BC/ice composites than coated-sphere or standard mixing approximations. DEMA calculations show that the 460 nm absorption cross-section of BC/ice composites, normalized to the mass of BC, is typically enhanced bymore » factors of 1.8-2.1 relative to interstitial BC. BC effective radius is the dominant cause of variation in this enhancement, compared with ice grain size and BC volume fraction. We apply two atmospheric aerosol models that simulate interstitial and within-hydrometeor BC lifecycles. Although only {approx}2% of the atmospheric BC burden is cloud-borne, 71-83% of the BC deposited to global snow and sea-ice surfaces occurs within hydrometeors. Key processes responsible for within-snow BC deposition are development of hydrophilic coatings on BC, activation of liquid droplets, and subsequent snow formation through riming or ice nucleation by other species and aggregation/accretion of ice particles. Applying deposition fields from these aerosol models in offline snow and sea-ice simulations, we calculate that 32-73% of BC in global surface snow resides within ice grains. This fraction is smaller than the within-hydrometeor deposition fraction because meltwater flux preferentially removes internal BC, while sublimation and freezing within snowpack expose internal BC. Incorporating the DEMA into a global climate model, we simulate increases in BC/snow radiative forcing of 43-86%, relative to scenarios that apply external optical properties to all BC. We show that snow metamorphism driven by diffusive vapor transfer likely proceeds too slowly to alter the mass of internal BC while it is radiatively active, but neglected processes like wind pumping and convection may play much larger roles. These results suggest that a large portion of BC in surface snowpack may reside within ice grains and increase BC/snow radiative forcing, although measurements to evaluate this are lacking. Finally, previous studies of BC/snow forcing that neglected this absorption enhancement are not necessarily biased low, because of application of absorption-enhancing sulfate coatings to hydrophilic BC, neglect of coincident absorption by dust in snow, and implicit treatment of cloud-borne BC resulting in longer-range transport.« less

Does the Hispanic Paradox in U.S. Adult Mortality Extend to Disability?

PubMed Central

Hummer, Robert A.; Chiu, Chi-Tsun; González-González, César; Wong, Rebeca

2015-01-01

Studies consistently document a Hispanic paradox in U.S. adult mortality, whereby Hispanics have similar or lower mortality rates than non-Hispanic whites despite lower socioeconomic status. This study extends this line of inquiry to disability, especially among foreign-born Hispanics, since their advantaged mortality seemingly should be paired with health advantages more generally. We also assess whether the paradox extends to U.S.-born Hispanics to evaluate the effect of nativity. We calculate multistate life tables of life expectancy with disability to assess whether racial/ethnic and nativity differences in the length of disability-free life parallel differences in overall life expectancy. Our results document a Hispanic paradox in mortality for foreign-born and U.S.-born Hispanics. However, Hispanics’ low mortality rates are not matched by low disability rates. Their disability rates are substantially higher than those of non-Hispanic whites and generally similar to those of non-Hispanic blacks. The result is a protracted period of disabled life expectancy for Hispanics, both foreign- and U.S.-born. PMID:25821283

Notes on Born-Infeld-type electrodynamics

NASA Astrophysics Data System (ADS)

Kruglov, S. I.

2017-11-01

We propose a new model of nonlinear electrodynamics (NLED) with three parameters. Born-Infeld (BI) electrodynamics and exponential electrodynamics are particular cases of this model. The phenomenon of vacuum birefringence in the external magnetic field is studied. We show that there is no singularity of the electric field at the origin of point-like charged particles. The corrections to Coulomb’s law at r →∞ are obtained. We calculate the total electrostatic energy of charges, for different parameters of the model, which is finite.

Eckert, Wallace John (1902-71)

NASA Astrophysics Data System (ADS)

Murdin, P.

2000-11-01

Computer scientist and astronomer. Born in Pittsburgh, PA, Eckert was a pioneer of the use of IBM punched card equipment for astronomical calculations. As director of the US Nautical Almanac Office he introduced computer methods to calculate and print tables instead of relying on human `computers'. When, later, he became director of the Watson Scientific Computing Laboratory at Columbia Universit...

Towards accurate ab initio predictions of the vibrational spectrum of methane

NASA Technical Reports Server (NTRS)

Schwenke, David W.

2002-01-01

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

Predictability of tick-borne encephalitis fluctuations.

PubMed

Zeman, P

2017-10-01

Tick-borne encephalitis is a serious arboviral infection with unstable dynamics and profound inter-annual fluctuations in case numbers. A dependable predictive model has been sought since the discovery of the disease. The present study demonstrates that four superimposed cycles, approximately 2·4, 3, 5·4, and 10·4 years long, can account for three-fifths of the variation in the disease fluctuations over central Europe. Using harmonic regression, these cycles can be projected into the future, yielding forecasts of sufficient accuracy for up to 4 years ahead. For the years 2016-2018, this model predicts elevated incidence levels in most parts of the region.

The extreme ultraviolet spectrograph: A radial groove grating, sounding rocket-borne, astronomical instrument

NASA Technical Reports Server (NTRS)

Wilkinson, Erik; Green, James C.; Cash, Webster

1993-01-01

The design, calibration, and sounding rocket flight performance of a novel spectrograph suitable for moderate-resolution EUV spectroscopy are presented. The sounding rocket-borne instrument uses a radial groove grating to maintain a high system efficiency while controlling the aberrations induced when doing spectroscopy in a converging beam. The instrument has a resolution of approximately 2 A across the 200-330 A bandpass with an average effective area of 2 sq cm. The instrument, called the Extreme Ultraviolet Spectrograph, acquired the first EUV spectra in this wavelength region of the hot white dwarf G191-B2B and the late-type star Capella.

Full-Genome Characterisation of Orungo, Lebombo and Changuinola Viruses Provides Evidence for Co-Evolution of Orbiviruses with Their Arthropod Vectors

PubMed Central

Mohd Jaafar, Fauziah; Belhouchet, Mourad; Belaganahalli, Manjunatha; Tesh, Robert B.; Mertens, Peter P. C.; Attoui, Houssam

2014-01-01

The complete genomes of Orungo virus (ORUV), Lebombo virus (LEBV) and Changuinola virus (CGLV) were sequenced, confirming that they each encode 11 distinct proteins (VP1-VP7 and NS1-NS4). Phylogenetic analyses of cell-attachment protein ‘outer-capsid protein 1′ (OC1), show that orbiviruses fall into three large groups, identified as: VP2(OC1), in which OC1 is the 2nd largest protein, including the Culicoides transmitted orbiviruses; VP3(OC1), which includes the mosquito transmitted orbiviruses; and VP4(OC1) which includes the tick transmitted viruses. Differences in the size of OC1 between these groups, places the T2 ‘subcore-shell protein’ as the third largest protein ‘VP3(T2)’ in the first of these groups, but the second largest protein ‘VP3(T2)’ in the other two groups. ORUV, LEBV and CGLV all group with the Culicoides-borne VP2(OC1)/VP3(T2) viruses. The G+C content of the ORUV, LEBV and CGLV genomes is also similar to that of the Culicoides-borne, rather than the mosquito-borne, or tick borne orbiviruses. These data suggest that ORUV and LEBV are Culicoides- rather than mosquito-borne. Multiple isolations of CGLV from sand flies suggest that they are its primary vector. OC1 of the insect-borne orbiviruses is approximately twice the size of the equivalent protein of the tick borne viruses. Together with internal sequence similarities, this suggests its origin by duplication (concatermerisation) of a smaller OC1 from an ancestral tick-borne orbivirus. Phylogenetic comparisons showing linear relationships between the dates of evolutionary-separation of their vector species, and genetic-distances between tick-, mosquito- or Culicoides-borne virus-groups, provide evidence for co-evolution of the orbiviruses with their arthropod vectors. PMID:24475112

Development skills of children born premature with low and very low birth weight.

PubMed

Ribeiro, Camila da Costa; Pachelli, Mariane Regina de Oliveira; Amaral, Natalie Camillo de Oliveira; Lamônica, Dionísia Aparecida Cusin

2017-01-30

To compare the performance of children born premature with low birth weight (LBW) and very low birth-weight (VLBW) with that of children born at term, within the age range of one to three years, regarding child development in the gross motor, fine motor-adaptive, personal-social and language domains. This is a cross-sectional study in a cohort of 150 infants born premature (experimental group) and at term (control group) divided into eight groups with respect to weight (low birth weight: <2500 grams and very low birth weight: <1500 grams) and age range (aged 12 to 24 and 25 to 36 months). The control groups were paired with the experimental groups as for gender, chronological age, and socioeconomic level. Assessment comprised the application of anamnesis protocol, socioeconomic classification, and Denver Developmental Screening Test (DDST-II). Corrected age was calculated for premature children up to 24 months of age. Descriptive statistical analysis and the Student's t-test were used. No statistically significant difference was found in the comparison between the groups of infants born premature and at term for all domains evaluated. The performance of infants born premature was lower than that of infants born at term regarding the gross motor, fine motor-adaptive, personal-social and language domains. In this study, the preterm groups presented different performances, i.e., normative, average, and below average performances were observed within the same group.

Infant born preterm have delayed development of adaptive postural control in the first 5 months of life.

PubMed

Dusing, Stacey C; Thacker, Leroy R; Galloway, James C

2016-08-01

Infants born preterm are at increased risk of developmental disabilities, that may be attributed to their early experiences and ability to learn. The purpose of this paper was to evaluate the ability of infants born preterm to adapt their postural control to changing task demands. This study included 18 infants born at 32 weeks of gestation or less whose posture was compared in supine under 2 conditions, with and without a visual stimulus presented. The postural variability, measured with root mean squared displacement of the center of pressure, and postural complexity, measured with the approximate entropy of the center of pressure displacement were measured longitudinally from 2.5 to 5 months of age. The infants looked at the toys in midline for several months prior to adapting their postural variability in a manner similar to full term infants. Only after postural variability was reduced in both the caudal cephalic and medial lateral direction in the toy condition did the infants learn to reach for the toy. Postural complexity did not vary between conditions. These findings suggest that infants used a variety of strategies to control their posture. In contrast to research with infants born full term, the infants born preterm in this study did not identify the successful strategy of reducing movement of the center of pressure until months after showing interest in the toy. This delayed adaptation may impact the infants ability to learn over time. Copyright © 2016 Elsevier Inc. All rights reserved.

THE NATIONAL CHILDREN'S STUDY: BEGINNING THE IMPLEMENTATION OF A NATIONAL-PROBABILITY SAMPLE

EPA Science Inventory

Introduction: The National Children's Study (NCS) is a longitudinal cohort study that will follow a sample of approximately 100,000 children born in the United States from before birth until 21 years of age. The NCS will investigate the separate and combined effects of environmen...

Helping Young Hispanic Learners

ERIC Educational Resources Information Center

Garcia, Eugene E.; Jensen, Bryant

2007-01-01

Hispanics are the largest and youngest ethnic group in the United States. Moreover, young Hispanic children make up approximately 80 percent of the U.S. English language learner population. They are a heterogeneous group, born both inside and outside the United States and having origins in Mexico, Cuba, Central America, South America, and the…

Johanna and Tommy: Two Preschoolers in Sweden with Brittle Bones.

ERIC Educational Resources Information Center

Millde, Kristina; Brodin, Jane

Information is presented for caregivers of Swedish children with osteogenesis imperfecta (brittle bones) and their families. Approximately five children with brittle bones are born in Sweden annually. Two main types of brittle bone disease have been identified: congenita and tarda. Typical symptoms include numerous and unexpected fractures, bluish…

Earth Observation

NASA Image and Video Library

2014-05-31

ISS040-E-006165 (31 May 2014 ) --- One of the Expedition 40 crew members aboard the International Space Station photographed this nadir image of the volcanic-born Banks Peninsula, on the east coast of the South Island of New Zealand on May 31, 2014. Banks Peninsula covers an area of approximately 1,150 square kilometers.

Leucine is a major regulator of muscle protein synthesis in neonates

USDA-ARS?s Scientific Manuscript database

Approximately 10 % of infants born in the United States are of low birth weight. Growth failure during the neonatal period is a common occurrence in low birth weight infants due to their inability to tolerate full feeds, concerns about advancing protein supply, and high nutrient requirements for gro...

More on approximations of Poisson probabilities

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

Kao, C

1980-05-01

Calculation of Poisson probabilities frequently involves calculating high factorials, which becomes tedious and time-consuming with regular calculators. The usual way to overcome this difficulty has been to find approximations by making use of the table of the standard normal distribution. A new transformation proposed by Kao in 1978 appears to perform better for this purpose than traditional transformations. In the present paper several approximation methods are stated and compared numerically, including an approximation method that utilizes a modified version of Kao's transformation. An approximation based on a power transformation was found to outperform those based on the square-root type transformationsmore » as proposed in literature. The traditional Wilson-Hilferty approximation and Makabe-Morimura approximation are extremely poor compared with this approximation. 4 tables. (RWR)« less

A Model with Ellipsoidal Scatterers for Polarimetric Remote Sensing of Anisotropic Layered Media

NASA Technical Reports Server (NTRS)

Nghiem, S. V.; Kwok, R.; Kong, J. A.; Shin, R. T.

1993-01-01

This paper presents a model with ellipsoidal scatterers for applications to polarimetric remote sensing of anisotropic layered media at microwave frequencies. The physical configuration includes an isotropic layer covering an anisotropic layer above a homogeneous half space. The isotropic layer consists of randomly oriented spheroids. The anisotropic layer contains ellipsoidal scatterers with a preferential vertical alignment and random azimuthal orientations. Effective permittivities of the scattering media are calculated with the strong fluctuation theory extended to account for the nonspherical shapes and the scatterer orientation distributions. On the basis of the analytic wave theory, dyadic Green's functions for layered media are used to derive polarimetric backscattering coefficients under the distorted Born approximation. The ellipsoidal shape of the scatterers gives rise to nonzero cross-polarized returns from the untilted anisotropic medium in the first-order approximation. Effects of rough interfaces are estimated by an incoherent addition method. Theoretical results and experimental data are matched at 9 GHz for thick first-year sea ice with a bare surface and with a snow cover at Point Barrow, Alaska. The model is then used to study the sensitivity of polarimetric backscattering coefficients with respect to correlation lengths representing the geometry of brine inclusions. Polarimetric signatures of bare and snow-covered sea ice are also simulated based on the model to investigate effects of different scattering mechanisms.

Gaussian closure technique applied to the hysteretic Bouc model with non-zero mean white noise excitation

NASA Astrophysics Data System (ADS)

Waubke, Holger; Kasess, Christian H.

2016-11-01

Devices that emit structure-borne sound are commonly decoupled by elastic components to shield the environment from acoustical noise and vibrations. The elastic elements often have a hysteretic behavior that is typically neglected. In order to take hysteretic behavior into account, Bouc developed a differential equation for such materials, especially joints made of rubber or equipped with dampers. In this work, the Bouc model is solved by means of the Gaussian closure technique based on the Kolmogorov equation. Kolmogorov developed a method to derive probability density functions for arbitrary explicit first-order vector differential equations under white noise excitation using a partial differential equation of a multivariate conditional probability distribution. Up to now no analytical solution of the Kolmogorov equation in conjunction with the Bouc model exists. Therefore a wide range of approximate solutions, especially the statistical linearization, were developed. Using the Gaussian closure technique that is an approximation to the Kolmogorov equation assuming a multivariate Gaussian distribution an analytic solution is derived in this paper for the Bouc model. For the stationary case the two methods yield equivalent results, however, in contrast to statistical linearization the presented solution allows to calculate the transient behavior explicitly. Further, stationary case leads to an implicit set of equations that can be solved iteratively with a small number of iterations and without instabilities for specific parameter sets.

South Asian-White health inequalities in Canada: intersections with gender and immigrant status.

PubMed

Veenstra, Gerry; Patterson, Andrew C

2016-12-01

We apply intersectionality theory to health inequalities in Canada by investigating whether South Asian-White health inequalities are conditioned by gender and immigrant status in a synergistic way. Our dataset comprised 10 cycles (2001-2013) of the Canadian Community Health Survey. Using binary logistic regression modeling, we examined South Asian-White inequalities in self-rated health, diabetes, hypertension and asthma before and after controlling for potentially explanatory factors. Models were calculated separately in subsamples of native-born women, native-born men, immigrant women and immigrant men. South Asian immigrants had higher odds of fair/poor self-rated health, diabetes and hypertension than White immigrants. Native-born South Asian men had higher odds of fair/poor self-rated health than native-born White men and native-born South Asian women had lower odds of hypertension than native-born White women. Education, household income, smoking, physical activity and body mass index did little to explain these associations. The three-way interaction between racial identity, gender and immigrant status approached statistical significance for hypertension but not for self-rated health and asthma. Our findings provide modest support for the intersectionally inspired principle that combinations of identities derived from race, gender and nationality constitute sui generis categories in the manifestation of health outcomes.

Suicide of first-generation immigrants in Australia, 1974-2006.

PubMed

Ide, Naoko; Kõlves, Kairi; Cassaniti, Maria; De Leo, Diego

2012-12-01

This study analysed suicide rates among first-generation immigrants in Australia from 1974 to 2006, and compared their suicide risks against the Australian-born population. It also examined the associations between the suicide rates of immigrants from 23 selected countries of birth during 2001-2006, and in their home countries. Age-standardised suicide rates (15+ years) and rate ratios, with a 95 % confidence interval, during 1974-2006 were calculated for country of birth (COB) groups. Spearman's rank correlation coefficient was calculated between COB-specific immigrant suicide rates during 2001-2006 in Australia and in their homelands. Suicide rates showed a decreasing time-trend among all COB groups for both genders in Australia. The lowest suicide rates were found during 2004-2006, compared to other year groups. Throughout the study period, males born in Eastern, Northern and Western Europe and New Zealand had the highest suicide rates in Australia. For females, the highest rates were among those born in Western Europe and the UK (including Ireland). Male and female migrants born in North Africa and the Middle East, Southern and Central Asia and South East Asia showed the lowest suicide rates. There was a significant correlation between male immigrant suicide rates by COB and the rates of their home countries. The patterns of suicide rates in immigrants were influenced by the social and cultural norms of their COB. The overall decrease in suicide risk among immigrants was particularly evident in males.

Modelling the Wind-Borne Spread of Highly Pathogenic Avian Influenza Virus between Farms

PubMed Central

Ssematimba, Amos; Hagenaars, Thomas J.; de Jong, Mart C. M.

2012-01-01

A quantitative understanding of the spread of contaminated farm dust between locations is a prerequisite for obtaining much-needed insight into one of the possible mechanisms of disease spread between farms. Here, we develop a model to calculate the quantity of contaminated farm-dust particles deposited at various locations downwind of a source farm and apply the model to assess the possible contribution of the wind-borne route to the transmission of Highly Pathogenic Avian Influenza virus (HPAI) during the 2003 epidemic in the Netherlands. The model is obtained from a Gaussian Plume Model by incorporating the dust deposition process, pathogen decay, and a model for the infection process on exposed farms. Using poultry- and avian influenza-specific parameter values we calculate the distance-dependent probability of between-farm transmission by this route. A comparison between the transmission risk pattern predicted by the model and the pattern observed during the 2003 epidemic reveals that the wind-borne route alone is insufficient to explain the observations although it could contribute substantially to the spread over short distance ranges, for example, explaining 24% of the transmission over distances up to 25 km. PMID:22348042

Modelling the wind-borne spread of highly pathogenic avian influenza virus between farms.

PubMed

Ssematimba, Amos; Hagenaars, Thomas J; de Jong, Mart C M

2012-01-01

A quantitative understanding of the spread of contaminated farm dust between locations is a prerequisite for obtaining much-needed insight into one of the possible mechanisms of disease spread between farms. Here, we develop a model to calculate the quantity of contaminated farm-dust particles deposited at various locations downwind of a source farm and apply the model to assess the possible contribution of the wind-borne route to the transmission of Highly Pathogenic Avian Influenza virus (HPAI) during the 2003 epidemic in the Netherlands. The model is obtained from a Gaussian Plume Model by incorporating the dust deposition process, pathogen decay, and a model for the infection process on exposed farms. Using poultry- and avian influenza-specific parameter values we calculate the distance-dependent probability of between-farm transmission by this route. A comparison between the transmission risk pattern predicted by the model and the pattern observed during the 2003 epidemic reveals that the wind-borne route alone is insufficient to explain the observations although it could contribute substantially to the spread over short distance ranges, for example, explaining 24% of the transmission over distances up to 25 km.

Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Pike, Nicholas; van Troeye, Benoit; Dewandre, Antoine; Gonze, Xavier; Verstraete, Matthieu

Our recent first-principles calculations of the electronic and vibrational properties of the hexagonal transition-metal dichalcogenides reveal that their Born effective charges display a counterintuitive sign when compared to most other materials or transition-metal dichalcogenides with trigonal symmetry. We determine the origin of this counterintuitive sign by calculating the electronic, vibrational, and optical properties of these systems. We show that the sign of the Born effective charge is directly related to the electric field response of the electronic density, and, in turn, to the bonding characteristics of the material.There is a filled anti-bonding molecular orbital at the Fermi level, which is localized on the transition-metal atom and corresponds to a form of solid state π back-bonding in these material. We propose a method of determining if other materials display a similar counterintuitive sign, based on their bonding characteristics, and propose experiments which could measure the sign of the Born effective charge using different spectroscopies. The authors acknowledge the Belgian Fonds National de la Recherche Scientifique FNRS under PDR T.1077.15-1/7, a FRIA Grant, ULg, and from the Communauté Française de Belgique (ARC AIMED 15/19-09).

Cancer mortality by country of birth, sex, and socioeconomic position in Sweden, 1961-2009.

PubMed

Abdoli, Gholamreza; Bottai, Matteo; Moradi, Tahereh

2014-01-01

In 2010, cancer deaths accounted for more than 15% of all deaths worldwide, and this fraction is estimated to rise in the coming years. Increased cancer mortality has been observed in immigrant populations, but a comprehensive analysis by country of birth has not been conducted. We followed all individuals living in Sweden between 1961 and 2009 (7,109,327 men and 6,958,714 women), and calculated crude cancer mortality rates and age-standardized rates (ASRs) using the world population for standardization. We observed a downward trend in all-site ASRs over the past two decades in men regardless of country of birth but no such trend was found in women. All-site cancer mortality increased with decreasing levels of education regardless of sex and country of birth (p for trend <0.001). We also compared cancer mortality rates among foreign-born (13.9%) and Sweden-born (86.1%) individuals and determined the effect of education level and sex estimated by mortality rate ratios (MRRs) using multivariable Poisson regression. All-site cancer mortality was slightly higher among foreign-born than Sweden-born men (MRR = 1.05, 95% confidence interval 1.04-1.07), but similar mortality risks was found among foreign-born and Sweden-born women. Men born in Angola, Laos, and Cambodia had the highest cancer mortality risk. Women born in all countries except Iceland, Denmark, and Mexico had a similar or smaller risk than women born in Sweden. Cancer-specific mortality analysis showed an increased risk for cervical and lung cancer in both sexes but a decreased risk for colon, breast, and prostate cancer mortality among foreign-born compared with Sweden-born individuals. Further studies are required to fully understand the causes of the observed inequalities in mortality across levels of education and countries of birth.

Factors Related to Pertussis and Tetanus Vaccination Status Among Foreign-Born Adults Living in the United States.

PubMed

Sánchez-González, Liliana; Rodriguez-Lainz, Alfonso; O'Halloran, Alissa; Rowhani-Rahbar, Ali; Liang, Jennifer L; Lu, Peng-Jun; Houck, Peter M; Verguet, Stephane; Williams, Walter W

2017-06-01

Pertussis is a common vaccine-preventable disease (VPD) worldwide. Its reported incidence has increased steadily in the United States, where it is endemic. Tetanus is a rare but potentially fatal VPD. Foreign-born adults have lower tetanus-diphtheria-pertussis (Tdap) and tetanus-diphtheria (Td) vaccination coverage than do U.S.-born adults. We studied the association of migration-related, socio-demographic, and access-to-care factors with Tdap and Td vaccination among foreign-born adults living in the United States. The 2012 and 2013 National Health Interview Survey data for foreign-born respondents were analyzed. Multivariable logistic regression was conducted to calculate prevalence ratios and 95% confidence intervals, and to identify variables independently associated with Tdap and Td vaccination among foreign-born adults. Tdap and Td vaccination status was available for 9316 and 12,363 individuals, respectively. Overall vaccination coverage was 9.1% for Tdap and 49.8% for Td. Younger age, higher education, having private health insurance (vs. public insurance or uninsured), having visited a doctor in the previous year, and region of residence were independently associated with Tdap and Td vaccination. Among those reporting a doctor visit, two-thirds had not received Tdap. This study provides further evidence of the need to enhance access to health care and immunization services and reduce missed opportunities for Tdap and Td vaccination for foreign-born adults in the United States. These findings apply to all foreign-born, irrespective of their birthplace, citizenship, language and years of residence in the United States. Addressing vaccination disparities among the foreign-born will help achieve national vaccination goals and protect all communities in the United States.

Another Mexican birthweight paradox? The role of residential enclaves and neighborhood poverty in the birthweight of Mexican-origin infants.

PubMed

Osypuk, Theresa L; Bates, Lisa M; Acevedo-Garcia, Dolores

2010-02-01

Examining whether contextual factors influence the birth outcomes of Mexican-origin infants in the US may contribute to assessing rival explanations for the so-called Mexican health paradox. We examined whether birthweight among infants born to Mexican-origin women in the US was associated with Mexican residential enclaves and exposure to neighborhood poverty, and whether these associations were modified by nativity (i.e. mother's place of birth). We calculated metropolitan indices of neighborhood exposure to Mexican-origin population and poverty for the Mexican-origin population, and merged with individual-level, year 2000 natality data (n=490,332). We distinguished between neighborhood exposure to US-born Mexican-origin population (i.e. ethnic enclaves) and neighborhood exposure to foreign-born (i.e. Mexico-born) Mexican-origin population (i.e. immigrant enclaves). We used 2-level hierarchical linear regression models adjusting for individual, metropolitan, and regional covariates and stratified by nativity. We found that living in metropolitan areas with high residential segregation of US-born Mexican-origin residents (i.e. high prevalence of ethnic enclaves) was associated with lower birthweight for infants of US-born Mexican-origin mothers before and after covariate adjustment. When simultaneously adjusting for exposure to ethnic and immigrant enclaves, the latter became positively associated with birthweight and the negative effect of the former increased, among US-born mothers. We found no contextual birthweight associations for mothers born in Mexico in adjusted models. Our findings highlight a differential effect of context by nativity, and the potential health effects of ethnic enclaves, which are possibly a marker of downward assimilation, among US-born Mexican-origin women. Copyright 2009 Elsevier Ltd. All rights reserved.

Predicting U.S. tuberculosis case counts through 2020.

PubMed

Woodruff, Rachel S Y E L K; Winston, Carla A; Miramontes, Roque

2013-01-01

In 2010, foreign-born persons accounted for 60% of all tuberculosis (TB) cases in the United States. Understanding which national groups make up the highest proportion of TB cases will assist TB control programs in concentrating limited resources where they can provide the greatest impact on preventing transmission of TB disease. The objective of our study was to predict through 2020 the numbers of U.S. TB cases among U.S.-born, foreign-born and foreign-born persons from selected countries of birth. TB case counts reported through the National Tuberculosis Surveillance System from 2000-2010 were log-transformed, and linear regression was performed to calculate predicted annual case counts and 95% prediction intervals for 2011-2020. Data were analyzed in 2011 before 2011 case counts were known. Decreases were predicted between 2010 observed and 2020 predicted counts for total TB cases (11,182 to 8,117 [95% prediction interval 7,262-9,073]) as well as TB cases among foreign-born persons from Mexico (1,541 to 1,420 [1,066-1,892]), the Philippines (740 to 724 [569-922]), India (578 to 553 [455-672]), Vietnam (532 to 429 [367-502]) and China (364 to 328 [249-433]). TB cases among persons who are U.S.-born and foreign-born were predicted to decline 47% (4,393 to 2,338 [2,113-2,586]) and 6% (6,720 to 6,343 [5,382-7,476]), respectively. Assuming rates of declines observed from 2000-2010 continue until 2020, a widening gap between the numbers of U.S.-born and foreign-born TB cases was predicted. TB case count predictions will help TB control programs identify needs for cultural competency, such as languages and interpreters needed for translating materials or engaging in appropriate community outreach.

Immunological control of ticks and tick-borne diseases that impact cattle health and production.

PubMed

Almazan, Consuelo; Tipacamu, Gabriela Aguilar; Rodriguez, Sergio; Mosqueda, Juan; Perez de Leon, Adalberto

2018-03-01

The cattle industry is one of the most important agroeconomic activities in Mexico. The national herd is estimated to include approximately 33.5. million head of cattle. Ticks and tick-borne diseases are principal factors with a negative impact on cattle health and production. The most economically important tick species parasitizing cattle in Mexico are Rhipicephalus microplus , R. annulatus , and Amblyomma mixtum . Parasitism by ticks affects cattle health and production directly. Morbidity and mortality caused by tick-borne diseases augment the detrimental effect of tick infestation in cattle. Bovine babesiosis and anaplasmosis are the most important tick-borne diseases of cattle, which are caused by infectious agents transmitted by R. microplus and R. annulatus . However, there are no prophylactic therapies to control bovine babesiosis and anaplasmosis. Chemical control is the most common way to treat animals against ticks, and the use of acaricides can also help manage tick-borne diseases. However, the evolution of resistance to acaricides among cattle tick populations renders chemical control ineffective; which represents a challenge for sustainable ticks and tick-borne diseases control. The only anti-tick vaccine commercially available globally is based on the recombinant antigen Bm86. Because of its mode of immunity against R. microplus and R. annulatus , the Bm86-based vaccine also decreases the exposition of bovines to babesiosis and anaplasmosis. Research with Bm86-based vaccines documented high efficacy against R. annulatus , the efficacy levels against R. microplus varies according to the geographic origin of tick populations, and there is not effect against other ticks species such as Amblyomma spp. The impact of ticks and tick-borne diseases, the problem of chemical control due to acaricide resistance, and progress with anti-tick vaccine research efforts in Mexico are reviewed herein.

Rotational-vibrational coupling in the theory of electron-molecule scattering

NASA Technical Reports Server (NTRS)

Temkin, A.; Sullivan, E. C.

1974-01-01

The adiabatic-nuclei approximation of vibrational-rotational excitation of homonuclear diatomic molecules can be simply augmented to describe the vibrational-rotational coupling by including the dependence of the vibrational wave function on j. Appropriate formulas are given, and the theory, is applied to e-H2 excitation, whereby it is shown that deviations from the simple Born-Oppenheimer approximation measured by Wong and Schultz can be explained. More important, it can be seen that the inclusion of the j-dependent centrifugal term is essential for transitions involving high-rotational quantum numbers.

Next generation extended Lagrangian first principles molecular dynamics

NASA Astrophysics Data System (ADS)

Niklasson, Anders M. N.

2017-08-01

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

Next generation extended Lagrangian first principles molecular dynamics.

PubMed

Niklasson, Anders M N

2017-08-07

Extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] is formulated for general Hohenberg-Kohn density-functional theory and compared with the extended Lagrangian framework of first principles molecular dynamics by Car and Parrinello [Phys. Rev. Lett. 55, 2471 (1985)]. It is shown how extended Lagrangian Born-Oppenheimer molecular dynamics overcomes several shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while improving or maintaining important features of Car-Parrinello simulations. The accuracy of the electronic degrees of freedom in extended Lagrangian Born-Oppenheimer molecular dynamics, with respect to the exact Born-Oppenheimer solution, is of second-order in the size of the integration time step and of fourth order in the potential energy surface. Improved stability over recent formulations of extended Lagrangian Born-Oppenheimer molecular dynamics is achieved by generalizing the theory to finite temperature ensembles, using fractional occupation numbers in the calculation of the inner-product kernel of the extended harmonic oscillator that appears as a preconditioner in the electronic equations of motion. Material systems that normally exhibit slow self-consistent field convergence can be simulated using integration time steps of the same order as in direct Born-Oppenheimer molecular dynamics, but without the requirement of an iterative, non-linear electronic ground-state optimization prior to the force evaluations and without a systematic drift in the total energy. In combination with proposed low-rank and on the fly updates of the kernel, this formulation provides an efficient and general framework for quantum-based Born-Oppenheimer molecular dynamics simulations.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Onsets of hierarchy truncation and self–consistent Born approximation with quantum mechanics prescriptions invariance

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

Zhang, Hou-Dao; Yan, YiJing, E-mail: yyan@ust.hk; iChEM and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026

2015-12-07

The issue of efficient hierarchy truncation is related to many approximate theories. In this paper, we revisit this issue from both the numerical efficiency and quantum mechanics prescription invariance aspects. The latter requires that the truncation approximation made in Schrödinger picture, such as the quantum master equations and their self–consistent–Born–approximation improvements, should be transferable to their Heisenberg–picture correspondences, without further approximations. We address this issue with the dissipaton equation of motion (DEOM), which is a unique theory for the dynamics of not only reduced systems but also hybrid bath environments. We also highlight the DEOM theory is not only aboutmore » how its dynamical variables evolve in time, but also the underlying dissipaton algebra. We demonstrate this unique feature of DEOM with model systems and report some intriguing nonlinear Fano interferences characteristics that are experimentally measurable.« less

Mosquito-borne viruses circulating in Kinshasa, Democratic Republic of the Congo.

PubMed

Mbanzulu, Kennedy Makola; Wumba, Roger; Mukendi, Jean-Pierre Kambala; Zanga, Josué Kikana; Shija, Fortunate; Bobanga, Thierry Lengu; Aloni, Michel Ntetani; Misinzo, Gerald

2017-04-01

Diseases caused by mosquito-borne viruses are among the most important emerging diseases that threaten human and animal health, particularly in Africa. However, little attention has been paid to these diseases in the Democratic Republic of the Congo (DRC). The present cross-sectional study was undertaken between March and May 2014 to investigate the presence of mosquito-borne viruses in mosquitoes collected from five municipalities of Kinshasa, DRC. Mosquitoes were collected using BG-Sentinel traps and battery-powered aspirators. Female mosquitoes were pooled according to their genera and sampling locations, preserved in RNAlater, and later screened for viruses using reverse transcription PCR (RT-PCR) assays. A total of 2922 mosquitoes were collected and 29 pools of female mosquitoes, containing approximately 30 mosquitoes each, were tested. Twelve of the 29 (41.4%) mosquito pools were found to be infected with at least one arbovirus, with eight (27.5%) pools positive for Alphavirus, nine (31%) for Flavivirus, and five (17.2%) for Bunyaviridae. Chikungunya, o'nyong'nyong, and Rift valley fever viruses were detected. The present study shows that mosquitoes in Kinshasa carry mosquito-borne viruses that may have serious public health implications. Further investigations on the presence of mosquito-borne viruses in the human and livestock populations of Kinshasa and DRC are recommended. Copyright © 2017 The Author(s). Published by Elsevier Ltd.. All rights reserved.

Pleural mesothelioma and lung cancer risks in relation to occupational history and asbestos lung burden

PubMed Central

Gilham, Clare; Rake, Christine; Burdett, Garry; Nicholson, Andrew G; Davison, Leslie; Franchini, Angelo; Carpenter, James; Hodgson, John; Darnton, Andrew; Peto, Julian

2016-01-01

Background We have conducted a population-based study of pleural mesothelioma patients with occupational histories and measured asbestos lung burdens in occupationally exposed workers and in the general population. The relationship between lung burden and risk, particularly at environmental exposure levels, will enable future mesothelioma rates in people born after 1965 who never installed asbestos to be predicted from their asbestos lung burdens. Methods Following personal interview asbestos fibres longer than 5 µm were counted by transmission electron microscopy in lung samples obtained from 133 patients with mesothelioma and 262 patients with lung cancer. ORs for mesothelioma were converted to lifetime risks. Results Lifetime mesothelioma risk is approximately 0.02% per 1000 amphibole fibres per gram of dry lung tissue over a more than 100-fold range, from 1 to 4 in the most heavily exposed building workers to less than 1 in 500 in most of the population. The asbestos fibres counted were amosite (75%), crocidolite (18%), other amphiboles (5%) and chrysotile (2%). Conclusions The approximate linearity of the dose–response together with lung burden measurements in younger people will provide reasonably reliable predictions of future mesothelioma rates in those born since 1965 whose risks cannot yet be seen in national rates. Burdens in those born more recently will indicate the continuing occupational and environmental hazards under current asbestos control regulations. Our results confirm the major contribution of amosite to UK mesothelioma incidence and the substantial contribution of non-occupational exposure, particularly in women. PMID:26715106

Rate of new HIV diagnoses among Latinos living in Florida: disparities by country/region of birth.

PubMed

Sheehan, Diana M; Trepka, Mary Jo; Fennie, Kristopher P; Maddox, Lorene M

2015-01-01

HIV incidence in the USA is three times higher for Latinos than for non-Latino whites. Latinos differ in educational attainment, poverty, insurance coverage, and health-care access, factors that affect HIV knowledge, risk behaviors, and testing. The purpose of this study was to identify differences in demographics, risk factors, and rate of new HIV diagnoses by birth country/region among Latinos in Florida to guide the targeting of primary and secondary prevention programs. Using Florida HIV/AIDS surveillance data from 2007 to 2011 and the American Community Survey, we compared demographic and risk factors, and calculated annual and five-year age-adjusted rates of new HIV diagnoses for 5801 Latinos by birth country/region. Compared to US-born Latinos, those born in Cuba and South America were significantly more likely to report the HIV transmission mode of MSM; those born in the Dominican Republic (DR) heterosexual transmission; and those born in Puerto Rico injection drug use. Mexican- and Central American-born Latinos were more likely to be diagnosed with AIDS within a month of HIV diagnosis. The rate of new HIV diagnoses among Latinos declined 33% from 2007 to 2011. HIV diagnoses over time decreased significantly for Latinos born in Mexico and increased nonsignificantly for those born in the DR. Although this study was limited to Latinos living in Florida, results suggest that tailoring HIV primary prevention and testing initiatives to specific Latino groups may be warranted.

Towards universal potentials for (H2)2 and isotopic variants: post-Born-Oppenheimer contributions.

PubMed

Diniz, Leonardo G; Mohallem, José R

2008-06-07

Adiabatic corrections are evaluated for the interaction of two hydrogen molecules (H(2))(2) and isotopic variants. Their contribution to the cluster formation amount up to 10% of the interaction energy. Added to the best ab initio Born-Oppenheimer isotropic potential, they correct especially its short range repulsive part. Calculations of second virial coefficients are improved in general, with an impressive agreement with experiments for gaseous D(2) in a large range of temperatures. The potentials are available in both analytical and numerical forms.

Handle with Care

ERIC Educational Resources Information Center

Merrill, Margaret C.

2006-01-01

The Centers for Disease Control estimates that every year 76 million Americans get some kind of food poisoning, more than 300,000 are hospitalized, and approximately 5,000 people die. A 2004 analysis by the Center for Science in the Public Interest indicates that contaminated produce is responsible for the greatest number of food-borne illnesses.…

Transitioning Young Adults with Autism: Hopes & Challenges for Parents

ERIC Educational Resources Information Center

Mookerjee, Veera

2012-01-01

Data generated by the Center for Disease Control (CDC) from the 2010 census indicates that out of four million children born in the United States "approximately 36,500 children will eventually be diagnosed with an [Autism Spectrum Disorder] ASD" ("http://www.cdc.gov/ncbddd/autism/data.html"). The process of caring for an…

A Cartoon in One Dimension of the Hydrogen Molecular Ion

ERIC Educational Resources Information Center

Dutta, Sourav; Ganguly, Shreemoyee; Dutta-Roy, Binayak

2008-01-01

To illustrate the basic methodology involved in the quantum mechanics of molecules, a one-dimensional caricature of the hydrogen molecular ion (H[superscript +][subscript 2]) is presented, which is exactly solvable, in the Born-Oppenheimer approximation, in terms of elementary functions. The purpose of the exercise is to elucidate in a simple…

Dietary Patterns and Intelligence in Early and Middle Childhood

ERIC Educational Resources Information Center

Theodore, Reremoana F.; Thompson, John M. D.; Waldie, Karen E.; Wall, Clare; Becroft, David M. O.; Robinson, Elizabeth; Wild, Chris J.; Clark, Philippa M.; Mitchell, Ed A.

2009-01-01

The association between intelligence and diet at 3.5 and 7 years was examined in 591 children of European descent. Approximately half of the children were born small-for-gestational age (birth weight @?10th percentile). The relationship between IQ and diet (measured by food frequency) was investigated using multiple regression analyses. Eating…

Magnetic Resonance Imaging--Insights into Brain Injury and Outcomes in Premature Infants

ERIC Educational Resources Information Center

Mathur, Amit; Inder, Terrie

2009-01-01

Preterm birth is a major public-health issue because of its increasing incidence combined with the frequent occurrence of subsequent behavioral, neurological, and psychiatric challenges faced by surviving infants. Approximately 10-15% of very preterm children (born less than 30 weeks gestational age) develop cerebral palsy, and 30-60% of them…

Lessons in Learning: More Education, Less Employment--Immigrants and the Labour Market

ERIC Educational Resources Information Center

Canadian Council on Learning, 2008

2008-01-01

Nearly one out of five Canadian residents was born outside of Canada and approximately two-thirds of Canada's population growth results from net international migration. Only Australia, where immigrants represent 24% of the population, has a greater percentage of immigrants than Canada (18%). Immigration is a major factor in Canada's economic…

Microbial profiling, neural network and semantic web: an integrated information system for human pathogen risk management, prevention and surveillance in food safety

USDA-ARS?s Scientific Manuscript database

It is estimated that food-borne pathogens cause approximately 76 million cases of gastrointestinal illnesses, 325,000 hospitalizations, and 5,000 deaths in the United States annually. Genomic, proteomic, and metabolomic studies, particularly, genome sequencing projects are providing valuable inform...

Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

PubMed Central

Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

2013-01-01

Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory. PMID:24790954

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

NASA Astrophysics Data System (ADS)

Boström, E.; Hopjan, M.; Kartsev, A.; Verdozzi, C.; Almbladh, C.-O.

2016-03-01

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

Multiple outer-shell ionization effect in inner-shell x-ray production by light ions

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

Lapicki, G.; Mehta, R.; Duggan, J.L.

1986-11-01

L-shell x-ray production cross sections by 0.25--2.5-MeV /sub 2//sup 4/He/sup +/ ions in /sub 28/Ni, /sub 29/Cu, /sub 32/Ge, /sub 33/As, /sub 37/Rb, /sub 38/Sr, /sub 39/Y, /sub 40/Zr, and /sub 46/Pd are reported. The data are compared to the first Born approximation and the ECPSSR theory that accounts for the projectile energy loss (E) and Coulomb deflection (C) as well as the perturbed-stationary-state (PSS) and relativistic (R) effects in the treatment of the target L-shell electron. Surprisingly, the first Born approximation appears to converge to the data while the ECPSSR predictions underestimate them in the low-velocity limit. This ismore » explained as the result of improper use of single-hole fluorescence yields. A heuristic formula is proposed to account for multiple ionizations in terms of a classical probability for these phenomena and, after it is applied, the ECPSSR theory of L-shell ionization is found to be in good agreement with the data.« less

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

Carbajal, L.; Warwick Univ., Coventry; Dendy, R. O.

Ion cyclotron emission (ICE) offers unique promise as a diagnostic of the fusion born alpha-particle population in magnetically confined plasmas. Pioneering observations from JET and TFTR found that ICE intensity P ICE scales approximately linearly with the measured neutron flux from fusion reactions, and with the inferred concentration, n /n i , of fusion-born alpha-particles confined within the plasma. We present fully nonlinear self-consistent kinetic simulations that reproduce this scaling for the first time. This resolves a longstanding question in the physics of fusion alpha particle confinement and stability in MCF plasmas. It confirms the MCI as the likely emissionmore » mechanism and greatly strengthens the basis for diagnostic exploitation of ICE in future burning plasmas.« less

The PoGO+ Ballon-Borne Hard X-ray Polarimetry Mission

NASA Astrophysics Data System (ADS)

Friis, Mette; Kiss, Mózsi; Mikhalev, Victor; Pearce, Mark; Takahashi, Hiromitsu

2018-03-01

The PoGO mission, including the PoGOLite Pathfinder and PoGO+, aims to provide polarimetric measurements of the Crab system and Cygnus X-1 in the hard X-ray band. Measurements are conducted from a stabilized balloon-borne platform, launched on a 1 million cubic meter balloon from the Esrange Space Center in Sweden to an altitude of approximately 40 km. Several flights have been conducted, resulting in two independent measurements of the Crab polarization and one of Cygnus X-1. Here, a review of the PoGO mission is presented, including a description of the payload and the flight campaigns, and a discussion of some of the scientific results obtained to date.

2-D Fused Image Reconstruction approach for Microwave Tomography: a theoretical assessment using FDTD Model.

PubMed

Bindu, G; Semenov, S

2013-01-01

This paper describes an efficient two-dimensional fused image reconstruction approach for Microwave Tomography (MWT). Finite Difference Time Domain (FDTD) models were created for a viable MWT experimental system having the transceivers modelled using thin wire approximation with resistive voltage sources. Born Iterative and Distorted Born Iterative methods have been employed for image reconstruction with the extremity imaging being done using a differential imaging technique. The forward solver in the imaging algorithm employs the FDTD method of solving the time domain Maxwell's equations with the regularisation parameter computed using a stochastic approach. The algorithm is tested with 10% noise inclusion and successful image reconstruction has been shown implying its robustness.

Are Canadian-born Major League Baseball players more likely to bat left-handed? A partial test of the hockey-influence on batting hypothesis.

PubMed

Cairney, John; Chirico, Daniele; Li, Yao-Chuen; Bremer, Emily; Graham, Jeffrey D

2018-01-01

It has been suggested that Canadian-born Major League Baseball (MLB) players are more likely to bat left-handed, possibly owing to the fact that they learn to play ice hockey before baseball, and that there is no clear hand-preference when shooting with a hockey stick; approximately half of all ice hockey players shoot left. We constructed a database on active (i.e., October, 2016) MLB players from four countries/regions based on place of birth (Canada, United States of America [USA], Dominican Republic and South Asia [i.e., Japan, Taiwan and South Korea]), including information on which hand they use to bat and throw. We also extracted information on all Canadian-born MLB players, dating back to 1917. Our results confirm that the proportion of left-handed batters born in Canada is higher when compared to the other countries selected; also, since 1917, the proportion of Canadian MLB players who bat left has been consistently higher than the league average. We also compared the proportion of left-handed batters in Canada with players born in states in the USA grouped into high, average and low based on hockey participation. The proportion of MLB players born in states with a high level of hockey participation were more likely to bat left, although the differences were significant at trend level only (p < .10). Lastly, we found that while Canadians were more likely to bat left-handed, this did not correspond with a greater left-hand dominance, as determined by throwing hand. In conclusion, the present study confirms that Canadian-born MLB players are more likely to bat left-handed when compared to American, Dominican Republic and South Asian-born MLB players, providing partial support for the hockey influence on batting hypothesis.

Women in Free Clinics: An Assessment of Health-Related Quality of Life for Prevention and Health Education.

PubMed

Kamimura, Akiko; Myers, Kyl; Ashby, Jeanie; Trinh, Ha Ngoc; Nourian, Maziar M; Reel, Justine J

2015-08-01

Understanding gender influences on health-related quality of life (HRQoL) is important to improve women's health when considering diseases that afflict women specifically. The target population of this study was uninsured female free clinic patients who are low socio-economic status and lack access to healthcare resources. Free clinics provide free or reduced fee healthcare to individuals who lack access to primary care and are socio-economically disadvantaged. While approximately half of free clinic patients are women, there is a paucity of comprehensive health-related data for female free clinic patients. US born English, non-US born English, and Spanish speaking female free clinic patients completed a self-administered survey using a standardized women's HRQoL measure in Fall 2014 (N = 389). Female free clinic patients reported lower HRQoL on all aspects of women's health compared to the US baseline scores, and were less likely to utilize preventive care including: mammograms, Pap smear, and HPV vaccination compared to the US general population. Spanish speakers reported a higher percentage of having had mammography and Pap smear, and heard about HPV compared to the other two groups. US born English speakers reported lower levels of HRQoL in vasomotor symptoms and sleep symptoms, and the lowest percentage of breast health and Pap smear screenings compared to non-US born English and Spanish speakers. Non-US born English speakers reported higher preference for female physician compared to US born English speakers and Spanish speakers. Free clinic female patients need preventative interventions and educational opportunities to improve their overall HRQoL.

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Electron-Phonon and Electron-Electron Interactions in Individual Suspended Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Cronin, Stephen

2010-03-01

The fabrication of pristine, nearly defect-free, suspended carbon nanotubes (CNTs) enables the observation of several phenomena not seen before in carbon nanotubes, including breakdown of the Born-Oppenheimer approximation^1, mode selective electron-phonon coupling^2, and a Mott insulator transition^3. Raman spectroscopy of these nanotubes under applied gate and bias potentials reveals exceptionally strong electron-phonon coupling, arising from Kohn anomalies, which result in mode selective electron-phonon coupling, negative differential conductance (NDC), and non-equilibrium phonon populations^2,4. Due to the extremely long electron lifetimes, we observe a breakdown of the Born-Oppenheimer approximation, as deduced from the gate voltage-induced changes in the vibrational energies of suspended carbon nanotubes^1. We also report strikingly large variations in the Raman intensity of pristine metallic CNTs in response to gate voltages, which are attributed to a Mott insulating state of the strongly correlated electrons^3. As will be shown, preparing clean, defect-free devices is an essential prerequisite for studying the rich low-dimensional physics of CNTs. (1.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Direct Observation of Born-Oppenheimer Approximation Breakdown in Carbon Nanotubes.'' Nano Letters, 9, 607 (2009). (2.) Bushmaker, A.W., Deshpande, V.V., Bockrath, M.W., and Cronin, S.B., ``Direct Observation of Mode Selective Electron-Phonon Coupling in Suspended Carbon Nanotubes.'' Nano Letters, 7, 3618 (2007) (3.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Large Modulations in the Intensity of Raman-Scattered Light from Pristine Carbon Nanotubes.'' Physical Review Letters, 103, 067401 (2009). (4.) Bushmaker, A.W., Deshpande, V.V., Hsieh, S., Bockrath, M.W., and Cronin, S.B., ``Gate Voltage Controlled Non-Equilibrium and Non-Ohmic Behavior in Suspended Carbon Nanotubes.'' Nano Letters, 9, 2862 (2009)

Hypertrophic pyloric stenosis in infants following pertussis prophylaxis with erythromycin--Knoxville, Tennessee, 1999.

PubMed

1999-12-17

In February 1999, pertussis was diagnosed in six neonates born at hospital A in Knoxville, Tennessee. Because a health-care worker at hospital A was most likely the source of exposure, the local health department recommended on February 25, 1999, that erythromycin be prescribed as postexposure prophylaxis for the approximately 200 infants born at hospital A during February 1-24, 1999. In March 1999, local pediatric surgeons noticed an increased number of cases of infantile hypertrophic pyloric stenosis (IHPS) in the area, with seven cases occurring during a 2-week period. All seven IHPS cases were in infants born in hospital A during February who were given erythromycin orally for prophylaxis following possible exposure to pertussis, although none had pertussis diagnosed. The Tennessee Department of Health and CDC investigated the cluster of IHPS cases and its possible association with use of erythromycin. This report summarizes the results of the investigation, which suggest a causal role of erythromycin in this cluster of IHPS cases.

Neonatal infrared axillary thermometry.

PubMed

Seguin, J; Terry, K

1999-01-01

The authors compared axillary skin temperatures (AT) measured with an infrared (IR) thermometer (Lightouch Neonate, Exergen Corp) with rectal temperatures (RT) in 16 newly born term infants under radiant warmers (RW) and in cribs. Twelve stable, growing premature infants in incubators were also studied. This new device may be useful because of safety and rapid results (1 second), but clinical accuracy is unknown. For term infants, mean (SD) RT-AT difference was 0.1 (0.48) degree C under RW and 0.25 (0.17) degree C 2 hours later in cribs. For premature infants in incubators the mean RT-AT difference was 0.09 (0.16) degree C. Axillary temperatures measured by IR thermometer approximate RT for newly born term infants in cribs and stable premature infants in incubators. For newly born term infants under RW, RT-AT differences vary more widely, limiting clinical usefulness in this setting. The device, the unique age of this population, and the RW environment may play a role.

Relation of neural structure to persistently low academic achievement: a longitudinal study of children with differing birth weights.

PubMed

Clark, Caron A C; Fang, Hua; Espy, Kimberly Andrews; Filipek, Pauline A; Juranek, Jenifer; Bangert, Barbara; Hack, Maureen; Taylor, H Gerry

2013-05-01

This study examined the relation of cerebral tissue reductions associated with VLBW to patterns of growth in core academic domains. Children born <750 g, 750 to 1,499 g, or >2,500 g completed measures of calculation, mathematical problem solving, and word decoding at time points spanning middle childhood and adolescence. K. A. Espy, H. Fang, D. Charak, N. M. Minich, and H. G. Taylor (2009, Growth mixture modeling of academic achievement in children of varying birth weight risk, Neuropsychology, Vol. 23, pp. 460-474) used growth mixture modeling to identify two growth trajectories (clusters) for each academic domain: an average achievement trajectory and a persistently low trajectory. In this study, 97 of the same participants underwent magnetic resonance imaging (MRI) in late adolescence, and cerebral tissue volumes were used to predict the probability of low growth cluster membership for each domain. Adjusting for whole brain volume (wbv), each 1-cm(3) reduction in caudate volume was associated with a 1.7- to 2.1-fold increase in the odds of low cluster membership for each domain. Each 1-mm(2) decrease in corpus callosum surface area increased these odds approximately 1.02-fold. Reduced cerebellar white matter volume was associated specifically with low calculation and decoding growth, and reduced cerebral white matter volume was associated with low calculation growth. Findings were similar when analyses were confined to the VLBW groups. Reduced volume of structures involved in connectivity, executive attention, and motor control may contribute to heterogeneous academic trajectories among children with VLBW.

Virtual screening using molecular simulations.

PubMed

Yang, Tianyi; Wu, Johnny C; Yan, Chunli; Wang, Yuanfeng; Luo, Ray; Gonzales, Michael B; Dalby, Kevin N; Ren, Pengyu

2011-06-01

Effective virtual screening relies on our ability to make accurate prediction of protein-ligand binding, which remains a great challenge. In this work, utilizing the molecular-mechanics Poisson-Boltzmann (or Generalized Born) surface area approach, we have evaluated the binding affinity of a set of 156 ligands to seven families of proteins, trypsin β, thrombin α, cyclin-dependent kinase (CDK), cAMP-dependent kinase (PKA), urokinase-type plasminogen activator, β-glucosidase A, and coagulation factor Xa. The effect of protein dielectric constant in the implicit-solvent model on the binding free energy calculation is shown to be important. The statistical correlations between the binding energy calculated from the implicit-solvent approach and experimental free energy are in the range of 0.56-0.79 across all the families. This performance is better than that of typical docking programs especially given that the latter is directly trained using known binding data whereas the molecular mechanics is based on general physical parameters. Estimation of entropic contribution remains the barrier to accurate free energy calculation. We show that the traditional rigid rotor harmonic oscillator approximation is unable to improve the binding free energy prediction. Inclusion of conformational restriction seems to be promising but requires further investigation. On the other hand, our preliminary study suggests that implicit-solvent based alchemical perturbation, which offers explicit sampling of configuration entropy, can be a viable approach to significantly improve the prediction of binding free energy. Overall, the molecular mechanics approach has the potential for medium to high-throughput computational drug discovery. Copyright © 2011 Wiley-Liss, Inc.

Thick target bremsstrahlung spectra for 1.00-, 1.25-, and 1.40-Mev electrons

USGS Publications Warehouse

Miller, W.; Motz, J.W.; Cialella, C.

1954-01-01

The spectrum of radiation produced by 1.0-, 1.25-, and 1.40-Mev electrons incident on a thick tungsten target was measured at 0A????and 90A????with the incident beam by a method involving the magnetic analysis of Compton electrons. The effects of electron scattering and energy loss in the target preclude any simple interpretation of this data to yield a differential bremsstrahlung cross section. However, an estimate of the spectra to be expected at 0A????and 90A????was obtained by combining the Sauter expression for the bremsstrahlung cross section with the available information on electron scatter and energy loss in the target and backscatter from the target. The reliability of the estimate is limited because the Sauter formula was calculated by using the Born approximation, the electron scattering calculations are applicable to an infinite medium only, and the backscatter was estimated empirically from Bothe's experimental data which were obtained with lower energy electrons (370 kev). Furthermore electron energy straggling was neglected. Nevertheless, the predicted spectral shapes at 0A????and 90A????and the relative intensities at these two angles are in qualitative agreement with the measured values. The absolute magnitudes of the measured intensities at both angles are about a factor of two greater than the predicted values. ?? 1954 The American Physical Society.

Tiny Stowaways: Analyzing the Economic Benefits of a U.S. Environmental Protection Agency Permit Regulating Ballast Water Discharges

NASA Astrophysics Data System (ADS)

Lovell, Sabrina J.; Drake, Lisa A.

2009-03-01

The U.S. Environmental Protection Agency has proposed permitting ballast water discharges—a benefit of which would be to reduce the economic damages associated with the introduction and spread of aquatic invasive species. Research on ship-borne aquatic invasive species has been conducted in earnest for decades, but determining the economic damages they cause remains troublesome. Furthermore, with the exception of harmful algal blooms, the economic consequences of microscopic invaders have not been studied, despite their potentially great negative effects. In this paper, we show how to estimate the economic benefits of preventing the introduction and spread of harmful bacteria, microalgae, and viruses delivered in U.S. waters. Our calculations of net social welfare show the damages from a localized incident, cholera-causing bacteria found in shellfish in the Gulf of Mexico, to be approximately 706,000 (2006). On a larger scale, harmful algal species have the potential to be transported in ships’ ballast tanks, and their effects in the United States have been to reduce commercial fisheries landings and impair water quality. We examine the economic repercussions of one bloom-forming species. Finally, we consider the possible translocation within the Great Lakes of a virus that has the potential to harm commercial and recreational fisheries. These calculations illustrate an approach to quantifying the benefits of preventing invasive aquatic microorganisms from controls on ballast water discharges.

Tiny stowaways: analyzing the economic benefits of a U.S. Environmental Protection Agency permit regulating ballast water discharges.

PubMed

Lovell, Sabrina J; Drake, Lisa A

2009-03-01

The U.S. Environmental Protection Agency has proposed permitting ballast water discharges--a benefit of which would be to reduce the economic damages associated with the introduction and spread of aquatic invasive species. Research on ship-borne aquatic invasive species has been conducted in earnest for decades, but determining the economic damages they cause remains troublesome. Furthermore, with the exception of harmful algal blooms, the economic consequences of microscopic invaders have not been studied, despite their potentially great negative effects. In this paper, we show how to estimate the economic benefits of preventing the introduction and spread of harmful bacteria, microalgae, and viruses delivered in U.S. waters. Our calculations of net social welfare show the damages from a localized incident, cholera-causing bacteria found in shellfish in the Gulf of Mexico, to be approximately $706,000 (2006$). On a larger scale, harmful algal species have the potential to be transported in ships' ballast tanks, and their effects in the United States have been to reduce commercial fisheries landings and impair water quality. We examine the economic repercussions of one bloom-forming species. Finally, we consider the possible translocation within the Great Lakes of a virus that has the potential to harm commercial and recreational fisheries. These calculations illustrate an approach to quantifying the benefits of preventing invasive aquatic microorganisms from controls on ballast water discharges.

Analysis of density effects in plasmas and their influence on electron-impact cross sections

NASA Astrophysics Data System (ADS)

Belkhiri, M.; Poirier, M.

2014-12-01

Density effects in plasmas are analyzed using a Thomas-Fermi approach for free electrons. First, scaling properties are determined for the free-electron potential and density. For hydrogen-like ions, the first two terms of an analytical expansion of this potential as a function of the plasma coupling parameter are obtained. In such ions, from these properties and numerical calculations, a simple analytical fit is proposed for the plasma potential, which holds for any electron density, temperature, and atomic number, at least assuming that Maxwell-Boltzmann statistics is applicable. This allows one to analyze perturbatively the influence of the plasma potential on energies, wave functions, transition rates, and electron-impact collision rates for single-electron ions. Second, plasmas with an arbitrary charge state are considered, using a modified version of the Flexible Atomic Code (FAC) package with a plasma potential based on a Thomas-Fermi approach. Various methods for the collision cross-section calculations are reviewed. The influence of plasma density on these cross sections is analyzed in detail. Moreover, it is demonstrated that, in a given transition, the radiative and collisional-excitation rates are differently affected by the plasma density. Some analytical expressions are proposed for hydrogen-like ions in the limit where the Born or Lotz approximation applies and are compared to the numerical results from the FAC.

Polarimetric scattering from layered media with multiple species of scatterers

NASA Technical Reports Server (NTRS)

Nghiem, S. V.; Kwok, R.; Yueh, S. H.; Kong, J. A.; Hsu, C. C.; Tassoudji, M. A.; Shin, R. T.

1995-01-01

Geophysical media are usually heterogeneous and contain multiple species of scatterers. In this paper a model is presented to calculate effective permittivities and polarimetric backscattering coefficients of multispecies-layered media. The same physical description is consistently used in the derivation of both permittivities and scattering coefficients. The strong permittivity fluctuation theory is extended to account for the multiple species of scatterers with a general ellipsoidal shape whose orientations are randomly distributed. Under the distorted Born approximation, polarimetric scattering coefficients are obtained. These calculations are applicable to the special cases of spheroidal and spherical scatterers. The model is used to study effects of scatterer shapes and multispecies mixtures on polarimetric signatures of heterogeneous media. The multispecies model accounts for moisture content in scattering media such as snowpack in an ice sheet. The results indicate a high sensitivity of backscatter to moisture with a stronger dependence for drier snow and ice grain size is important to the backscatter. For frost-covered saline ice, model results for bare ice are compared with measured data at C band and then the frost flower formation is simulated with a layer of fanlike ice crystals including brine infiltration over a rough interface. The results with the frost cover suggest a significant increase in scattering coefficients and a polarimetric signature closer to isotropic characteristics compared to the thin saline ice case.

Possible changes to arable crop yields by 2050

PubMed Central

Jaggard, Keith W.; Qi, Aiming; Ober, Eric S.

2010-01-01

By 2050, the world population is likely to be 9.1 billion, the CO2 concentration 550 ppm, the ozone concentration 60 ppb and the climate warmer by ca 2°C. In these conditions, what contribution can increased crop yield make to feeding the world? CO2 enrichment is likely to increase yields of most crops by approximately 13 per cent but leave yields of C4 crops unchanged. It will tend to reduce water consumption by all crops, but this effect will be approximately cancelled out by the effect of the increased temperature on evaporation rates. In many places increased temperature will provide opportunities to manipulate agronomy to improve crop performance. Ozone concentration increases will decrease yields by 5 per cent or more. Plant breeders will probably be able to increase yields considerably in the CO2-enriched environment of the future, and most weeds and airborne pests and diseases should remain controllable, so long as policy changes do not remove too many types of crop-protection chemicals. However, soil-borne pathogens are likely to be an increasing problem when warmer weather will increase their multiplication rates; control is likely to need a transgenic approach to breeding for resistance. There is a large gap between achievable yields and those delivered by farmers, even in the most efficient agricultural systems. A gap is inevitable, but there are large differences between farmers, even between those who have used the same resources. If this gap is closed and accompanied by improvements in potential yields then there is a good prospect that crop production will increase by approximately 50 per cent or more by 2050 without extra land. However, the demands for land to produce bio-energy have not been factored into these calculations. PMID:20713388

Possible changes to arable crop yields by 2050.

PubMed

Jaggard, Keith W; Qi, Aiming; Ober, Eric S

2010-09-27

By 2050, the world population is likely to be 9.1 billion, the CO(2) concentration 550 ppm, the ozone concentration 60 ppb and the climate warmer by ca 2 degrees C. In these conditions, what contribution can increased crop yield make to feeding the world? CO(2) enrichment is likely to increase yields of most crops by approximately 13 per cent but leave yields of C4 crops unchanged. It will tend to reduce water consumption by all crops, but this effect will be approximately cancelled out by the effect of the increased temperature on evaporation rates. In many places increased temperature will provide opportunities to manipulate agronomy to improve crop performance. Ozone concentration increases will decrease yields by 5 per cent or more. Plant breeders will probably be able to increase yields considerably in the CO(2)-enriched environment of the future, and most weeds and airborne pests and diseases should remain controllable, so long as policy changes do not remove too many types of crop-protection chemicals. However, soil-borne pathogens are likely to be an increasing problem when warmer weather will increase their multiplication rates; control is likely to need a transgenic approach to breeding for resistance. There is a large gap between achievable yields and those delivered by farmers, even in the most efficient agricultural systems. A gap is inevitable, but there are large differences between farmers, even between those who have used the same resources. If this gap is closed and accompanied by improvements in potential yields then there is a good prospect that crop production will increase by approximately 50 per cent or more by 2050 without extra land. However, the demands for land to produce bio-energy have not been factored into these calculations.

Interpretation of ES, CS, and IOS approximations within a translational-internal coupling scheme. II. Application to atom--diatom kinetic cross sections

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

Coombe, D.A.; Snider, R.F.

1980-02-15

ES, CS, and IOS approximations to atom--diatom kinetic cross sections are derived. In doing so, reduced S-matrices in a translational-internal coupling scheme are stressed. This entails the insertion of recently obtained approximate reduced S-matrices in the translational-internal coupling scheme into previously derived general expressions for the kinetic cross sections. Of special interest is the structure (rotational j quantum number dependence) of the kinetic cross sections associated with the Senftleben Beenakker effects and of pure internal state relaxation phenomena. The viscomagnetic effect is used as an illustrative example. It is found in particular that there is a great similarity of structuremore » between the energy sudden (and IOS) approximation and the previously derived distorted wave Born results.« less

Strong potential wave functions with elastic channel distortion

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

Macek, J.; Taulbjerg, K.

1989-06-01

The strong-potential Born approximation is analyzed in a channel-distorted-wave approach. Channel-distorted SPB wave functions are reduced to a conventional form in which the standard off-energy-shell factor /ital g/ has been replaced by a modified factor ..gamma.., which represents a suitable average of /ital g/ over the momentum distribution of the distorted-channel function. The modified factor is evaluated in a physically realistic model for the distortion potential, and it is found that ..gamma.. is well represented by a slowly varying phase factor. The channel-distorted SPB approximation is accordingly identical to the impulse approximation if the phase variation of ..gamma.. can bemore » ignored. This is generally the case in applications to radiative electron capture and to a good approximation for ordinary capture at not too small velocities.« less

Mode of delivery and neonatal death in 17,587 infants presenting by the breech.

PubMed

Kiely, J L

1991-09-01

To study the effects of caesarean section on neonatal mortality in infants presenting by the breech. Population-based non-experimental comparison of infants presenting by the breech born vaginally with those born by caesarean section. Neonatal mortality rates were calculated for 250 g birthweight intervals. Weight-specific relative risks (RRs) were further adjusted for birthweight in 50 g categories. New York City, 1978-1983. Data came from the Department of Health's computerized vital records on livebirths and infant deaths. 17,587 singleton breech livebirths greater than or equal to 500 g birthweight, with congenital anomaly deaths excluded. 6178 were born vaginally and 11409 were born by caesarean section. Birthweight-specific and birthweight-adjusted neonatal mortality. At birthweights of 501 to 1750 g, the risk of neonatal death for breech infants born vaginally was significantly higher than the risk for those born by caesarean section (weight-adjusted RR = 1.7). For breech infants with birthweights over 3000 g, the weight-adjusted risk was 5.6 times greater for a vaginal birth compared with caesarean section. The addition of 16 additional control variables in multiple logistic regression analyses did not change these RRs. Population-based studies indicate that an increase in the caesarean section rate among breech singletons may be associated with increased neonatal survival, but a large multicentre randomized trial of management of breech presentation would answer the question much more definitively.

Hidden Breast Cancer Disparities in Asian Women: Disaggregating Incidence Rates by Ethnicity and Migrant Status

PubMed Central

Quach, Thu; Horn-Ross, Pamela L.; Pham, Jane T.; Cockburn, Myles; Chang, Ellen T.; Keegan, Theresa H. M.; Glaser, Sally L.; Clarke, Christina A.

2010-01-01

Objectives. We estimated trends in breast cancer incidence rates for specific Asian populations in California to determine if disparities exist by immigrant status and age. Methods. To calculate rates by ethnicity and immigrant status, we obtained data for 1998 through 2004 cancer diagnoses from the California Cancer Registry and imputed immigrant status from Social Security Numbers for the 26% of cases with missing birthplace information. Population estimates were obtained from the 1990 and 2000 US Censuses. Results. Breast cancer rates were higher among US- than among foreign-born Chinese (incidence rate ratio [IRR] = 1.84; 95% confidence interval [CI] = 1.72, 1.96) and Filipina women (IRR = 1.32; 95% CI = 1.20, 1.44), but similar between US- and foreign-born Japanese women. US-born Chinese and Filipina women who were younger than 55 years had higher rates than did White women of the same age. Rates increased over time in most groups, as high as 4% per year among foreign-born Korean and US-born Filipina women. From 2000–2004, the rate among US-born Filipina women exceeded that of White women. Conclusions. These findings challenge the notion that breast cancer rates are uniformly low across Asians and therefore suggest a need for increased awareness, targeted cancer control, and research to better understand underlying factors. PMID:20147696

Characteristics and verification of a car-borne survey system for dose rates in air: KURAMA-II.

PubMed

Tsuda, S; Yoshida, T; Tsutsumi, M; Saito, K

2015-01-01

The car-borne survey system KURAMA-II, developed by the Kyoto University Research Reactor Institute, has been used for air dose rate mapping after the Fukushima Dai-ichi Nuclear Power Plant accident. KURAMA-II consists of a CsI(Tl) scintillation detector, a GPS device, and a control device for data processing. The dose rates monitored by KURAMA-II are based on the G(E) function (spectrum-dose conversion operator), which can precisely calculate dose rates from measured pulse-height distribution even if the energy spectrum changes significantly. The characteristics of KURAMA-II have been investigated with particular consideration to the reliability of the calculated G(E) function, dose rate dependence, statistical fluctuation, angular dependence, and energy dependence. The results indicate that 100 units of KURAMA-II systems have acceptable quality for mass monitoring of dose rates in the environment. Copyright © 2014 Elsevier Ltd. All rights reserved.

Evaluation of the Impact of Mandating Health Care Providers to Offer Hepatitis C Virus Screening to All Persons Born During 1945-1965 - New York, 2014.

PubMed

Flanigan, Colleen A; Leung, Shu-Yin J; Rowe, Kirsten A; Levey, Wendy K; King, Andrea; Sommer, Jamie N; Morne, Johanne E; Zucker, Howard A

2017-09-29

Approximately 75% of all hepatitis C virus (HCV) infections in the United States and 73% of HCV-associated mortality occur in persons born during 1945-1965, placing this birth cohort at increased risk for liver cancer and other HCV-related liver disease (1). In the United States, an estimated 2.7 million persons are living with HCV infection, and it is estimated that up to 75% of these persons do not know their status. Since 2012, CDC has recommended that persons born during 1945-1965 receive one-time HCV testing. To increase the number of persons tested for HCV and to ensure timely diagnosis and linkage to care, in 2014, New York enacted a hepatitis C testing law that requires health care providers to offer HCV antibody screening to all persons born during 1945-1965 who are receiving services in primary care settings or as hospital inpatients, and to refer persons with positive HCV antibody tests for follow-up health care, including an HCV diagnostic test (i.e., HCV RNA).* The New York State Department of Health (NYSDOH) used survey data from clinical laboratories and Medicaid claims and encounter data, and state and New York City (NYC) HCV surveillance data to assess the number of persons tested for HCV and number of persons with newly diagnosed HCV infections who were linked to care. During the first year of the HCV law implementation, there was a 51% increase in specimens submitted for HCV testing to surveyed clinical laboratories; testing rates among active Medicaid clients increased 52%, and linkage to care among persons with newly diagnosed HCV infection increased approximately 40% in New York and 11% in NYC. These findings highlight the potential for state laws to promote HCV testing and the utility of HCV surveillance and Medicaid claims data to monitor the quality of HCV testing and linkage to care for HCV-infected persons.

Identification of diagnostic peptide regions that distinguish Zika virus from related mosquito-borne Flaviviruses

PubMed Central

Lee, Alexandra J.; Bhattacharya, Roshni; Scheuermann, Richard H.

2017-01-01

Zika virus (ZIKV) is a member of the Flavivirus genus of positive-sense single-stranded RNA viruses, which includes Dengue, West Nile, Yellow Fever, and other mosquito-borne arboviruses. Infection by ZIKV can be difficult to distinguish from infection by other mosquito-borne Flaviviruses due to high sequence similarity, serum antibody cross-reactivity, and virus co-circulation in endemic areas. Indeed, existing serological methods are not able to consistently differentiate ZIKV from other Flaviviruses, which makes it extremely difficult to accurately calculate the incidence rate of Zika-associated Guillain-Barre in adults, microcephaly in newborns, or asymptomatic infections within a geographical area. In order to identify Zika-specific peptide regions that could be used as serology reagents, we have applied comparative genomics and protein structure analyses to identify amino acid residues that distinguish each of 10 Flavivirus species and subtypes from each other by calculating the specificity, sensitivity, and surface exposure of each residue in relevant target proteins. For ZIKV we identified 104 and 116 15-mer peptides in the E glycoprotein and NS1 non-structural protein, respectively, that contain multiple diagnostic sites and are located in surface-exposed regions in the tertiary protein structure. These sensitive, specific, and surface-exposed peptide regions should serve as useful reagents for seroprevalence studies to better distinguish between prior infections with any of these mosquito-borne Flaviviruses. The development of better detection methods and diagnostic tools will enable clinicians and public health workers to more accurately estimate the true incidence rate of asymptomatic infections, neurological syndromes, and birth defects associated with ZIKV infection. PMID:28562637

Retrospective Assessment of Cost Savings From Prevention

PubMed Central

Grosse, Scott D.; Berry, Robert J.; Tilford, J. Mick; Kucik, James E.; Waitzman, Norman J.

2016-01-01

Introduction Although fortification of food with folic acid has been calculated to be cost saving in the U.S., updated estimates are needed. This analysis calculates new estimates from the societal perspective of net cost savings per year associated with mandatory folic acid fortification of enriched cereal grain products in the U.S. that was implemented during 1997–1998. Methods Estimates of annual numbers of live-born spina bifida cases in 1995–1996 relative to 1999–2011 based on birth defects surveillance data were combined during 2015 with published estimates of the present value of lifetime direct costs updated in 2014 U.S. dollars for a live-born infant with spina bifida to estimate avoided direct costs and net cost savings. Results The fortification mandate is estimated to have reduced the annual number of U.S. live-born spina bifida cases by 767, with a lower-bound estimate of 614. The present value of mean direct lifetime cost per infant with spina bifida is estimated to be $791,900, or $577,000 excluding caregiving costs. Using a best estimate of numbers of avoided live-born spina bifida cases, fortification is estimated to reduce the present value of total direct costs for each year's birth cohort by $603 million more than the cost of fortification. A lower-bound estimate of cost savings using conservative assumptions, including the upper-bound estimate of fortification cost, is $299 million. Conclusions The estimates of cost savings are larger than previously reported, even using conservative assumptions. The analysis can also inform assessments of folic acid fortification in other countries. PMID:26790341

Pregnancy during breast cancer: does a mother's parity status modify an offspring's mortality risk?

PubMed

Simonella, Leonardo; Verkooijen, Helena M; Edgren, Gustaf; Liu, Jenny; Hui, Miao; Salim, Agus; Czene, Kamila; Hartman, Mikael

2014-07-01

To assess whether children born to primiparous women around the time of a breast cancer diagnosis have an increased mortality risk. From the merged Swedish Multi-Generation and Cancer Registers, we identified 49,750 eligible children whose mother was diagnosed with breast cancer between 1958 and 2010. Mortality rates in offspring were compared to the background population using standardized mortality ratios (SMR), adjusted for calendar year of birth, attained age, and sex, and calculated for each category of timing of delivery (before, around, or after mother's diagnosis) and mother's parity status. Hazard ratios were assessed using a Cox proportional hazards model and adjusted for socioeconomic status, year of birth and mother's age at birth. Children born to a primiparous woman around a breast cancer diagnosis had a mortality rate five times greater than the background population (SMR 5.26, 95 % CI 1.93-11.5), whereas children born to a multiparous woman had a twofold increase (SMR 2.40, 95 % CI 1.10-4.55). Children of primiparous women born around diagnosis had an adjusted hazard ratio fourfold to that of children of primiparous women born before their mother's diagnosis (HR 4.29, 95 % CI 1.68-8.91), whereas hazard ratios for children of primiparous or multiparous women born at other times were not statistically significant. Children born to primiparous women around a breast cancer diagnosis have an increased relative mortality risk. Although relative risk is increased, in absolute terms children born from a cancer complicated pregnancy do relatively well. Additional investigations are needed to elucidate the reason(s) underlying this observation before the information can be used to inform patient counseling and clinical care.

HIV and sexual health knowledge and sexual experience among Australian-born and overseas-born students in Sydney.

PubMed

Song, Angela; Richters, Juliet; Crawford, June; Kippax, Sue

2005-09-01

To examine differences between Australian-born and Asian-born first-year university students in Sydney in their sexual behavior and knowledge about the prevention and transmission of human immunodeficiency virus (HIV) and other sexually transmissible infections (STIs). Students were recruited from a stall during the student Orientation Week in both 2002 and 2003 at the University of New South Wales. A short questionnaire was completed and returned anonymously. Data on age, gender, country of birth, sexual behavior, and sexual health knowledge were collected. A score was calculated based on the sum of the correct answers given to 12 HIV/STI transmission and prevention questions. The students were then divided into three groups according to their country of birth (Australia, Asia, and elsewhere) and their knowledge scores were compared. Students born in certain Asian countries were also asked their perception of the HIV epidemic in their home country compared with Australia. A total of 1185 first-year students completed the questionnaire. Although older on average, Asian-born students were less likely to have had sexual intercourse and had had fewer sexual partners. They also had consistently poorer HIV/STI knowledge scores than Australian-born students. Students born in China, Hong Kong, Indonesia, Malaysia, and Singapore but not Thailand underestimated the prevalence of HIV in their country of birth in comparison with Australia. The combination of poorer knowledge, apparent misconception of the extent of HIV epidemic in their home country (or Australia), and potential later frequent travel indicates a potential risk for later transmission of HIV/STIs. The university is an underused setting for prevention health education.

Environmental ground borne noise and vibration protection of sensitive cultural receptors along the Athens Metro Extension to Piraeus.

PubMed

Vogiatzis, Konstantinos

2012-11-15

Attiko Metro S.A., the state company ensuring the development of the Athens Metro network, has recently initiated a new extension of 7.6 km, has planned for line 3 of Athens Metro from Haidari to Piraeus "Dimotikon Theatre" towards "University of Piraeus" (forestation), connecting the major Piraeus Port with "Eleftherios Venizelos" International Airport. The Piraeus extension consists of a Tunnel Boring Machine, 2 tracks and, tunnel sections, as well as 6 stations and a forestation (New Austrian Tunnelling Method) at the end of the alignment. In order to avoid the degradation of the urban acoustic environment from ground borne noise and vibration during metro operation, the assessment of the required track types and possible noise mitigation measures was executed, and for each section and each sensitive building, the ground borne noise and vibration levels will be numerically predicted. The calculated levels were then compared with ground borne noise and vibration level criteria. The necessary mitigation measures were defined in order to guarantee, in each location along the extension, the allowable ground borne Noise and Vibration max. levels inside nearby sensitive buildings taking into account alternative Transfer Functions for ground borne noise diffusion inside the buildings. Ground borne noise levels were proven to be higher than the criterion where special track work is present and also in the case of the sensitive receptor: "Dimotikon Theatre". In order to reduce the ground borne noise levels to allowable values in these sections, the installation of tracks and special track work on a floating slab was assessed and recommended. Copyright © 2012 Elsevier B.V. All rights reserved.

Theory of low-energy electron-molecule collision physics in the coupled-channel method and application to e-CO/sub 2/ scattering. [0. 01 to 10 eV, potentials, partial waves

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

Morrison, M.A.

1976-08-01

A theory of electron-molecule scattering based on the fixed-nuclei approximation in a body-fixed reference frame is formulated and applied to e-CO/sub 2/ collisions in the energy range from 0.07 to 10.0 eV. The procedure used is a single-center coupled-channel method which incorporates a highly accurate static interaction potential, an approximate local exchange potential, and an induced polarization potential. Coupled equations are solved by a modification of the integral equations algorithm; several partial waves are required in the region of space near the nuclei, and a transformation procedure is developed to handle the consequent numerical problems. The potential energy is convergedmore » by separating electronic and nuclear contributions in a Legendre-polynomial expansion and including a large number of the latter. Formulas are derived for total elastic, differential, momentum transfer, and rotational excitation cross sections. The Born and asymptotic decoupling approximations are derived and discussed in the context of comparison with the coupled-channel cross sections. Both are found to be unsatisfactory in the energy range under consideration. An extensive discussion of the technical aspects of calculations for electron collisions with highly nonspherical targets is presented, including detailed convergence studies and a discussion of various numerical difficulties. The application to e-CO/sub 2/ scattering produces converged results in good agreement with observed cross sections. Various aspects of the physics of this collision are discussed, including the 3.8 eV shape resonance, which is found to possess both p and f character, and the anomalously large low-energy momentum transfer cross sections, which are found to be due to ..sigma../sub g/ symmetry. Comparison with static and static-exchange approximations are made.« less

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

Elastic and inelastic scattering of alpha particles from /sup 40,44/Ca over a broad range of energies and angles

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

Delbar, T.; Gregoire, G.; Paic, G.

1978-09-01

Angular distributions for ..cap alpha.. particle elastic scattering by /sup 40,44/Ca and excitation of the 3.73 MeV 3/sup -/ collective state of /sup 40/Ca were measured for incident energies ranging from 40 to 62 MeV. An extensive optical model analysis of these elastic scattering cross sections and other available data, using squared Woods-Saxon form factors, results in potentials with fixed geometry for both real and imaginary parts and depths with smooth energy behavior over a broad incident energy range. These results are discussed in the frame of the semi-classical approximation developed by Brink and Takigawa. The sensitiveness of the calculatedmore » elastic scattering cross sections to the real part of the potentials as a function of the projectile-target distance has been investigated by means of a notch test. Distorted-wave Born-approximtion calculations for the excitation of the 3.73 MeV 3/sup -/ state of /sup 40/Ca are presented.« less

Electron-Impact Excitation of Ions Effects of Presence of Another Ion

NASA Astrophysics Data System (ADS)

Ohsaki, Akihiko; Nagasaki, Satoshi; Uramoto, Sei-iti; Takayanagi, Kazuo

2000-02-01

Present work gives for the first time the formulation of the two-center Coulomb-Born approximation (TCCBA) and presents some calculations for the electron-impact excitations in electron-ion-ion systems.The effect of the third body was relatively small in the cases studied so far. However, if the third body is a bare ion with a charge larger than the target ion, there will be a marked influence of the three-body collisions.Utilizing TCCBA we present the total and partial cross sections of hydrogen-like ions He+(Z=2), and C5+(Z=6) in the hydrogen plasma from the ground states 1s to the excited states 2s and 2p0, 2p± for the collision energies from 0.4Z2 to 2Z2 a.u.; for the excited states of the target ions, Stark effect is also studied.It is found that the presence of another ion have little effect on the 1s-2s transition and the 2s-2p Stark mixing has a prominent effect.