Scattering of fast electrons by vapour-atoms and by solid-atoms - A comparison

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

Joshipura, K.N.; Mohanan, S.

1988-08-01

A comparative theoretical study has been done on the scattering of fast electrons by free (vapour) atoms and bound (solid) atoms, in particular, the alkali atoms, Al and Cu. The Born differential cross-sections (DCS), calculated with the static plus polarization electron-atom potential, are found in general, to be larger for free atoms that for bound atoms, at least at small angles of scattering. For Rb and Cs the two DCS tend to merge at very large angles only. The sample incident energies chosen are 400 eV and above.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the "washboard model" in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Scaled plane-wave Born cross sections for atoms and molecules

NASA Astrophysics Data System (ADS)

Tanaka, H.; Brunger, M. J.; Campbell, L.; Kato, H.; Hoshino, M.; Rau, A. R. P.

2016-04-01

Integral cross sections for optically allowed electronic-state excitations of atoms and molecules by electron impact, by applying scaled plane-wave Born models, are reviewed. Over 40 years ago, Inokuti presented an influential review of charged-particle scattering, based on the theory pioneered by Bethe forty years earlier, which emphasized the importance of reliable cross-section data from low eV energies to high keV energies that are needed in many areas of radiation science with applications to astronomy, plasmas, and medicine. Yet, with a couple of possible exceptions, most computational methods in electron-atom scattering do not, in general, overlap each other's validity range in the region from threshold up to 300 eV and, in particular, in the intermediate region from 30 to 300 eV. This is even more so for electron-molecule scattering. In fact this entire energy range is of great importance and, to bridge the gap between the two regions of low and high energy, scaled plane-wave Born models were developed to provide reliable, comprehensive, and absolute integral cross sections, first for ionization by Kim and Rudd and then extended to optically allowed electronic-state excitation by Kim. These and other scaling models in a broad, general application to electron scattering from atoms and molecules, their theoretical basis, and their results for cross sections along with comparison to experimental measurements are reviewed. Where possible, these data are also compared to results from other computational approaches.

Classical And Quantum Rainbow Scattering From Surfaces

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

Winter, H.; Schueller, A.; Busch, M.

2011-06-01

The structure of clean and adsorbate covered surfaces as well as of ultrathin films can be investigated by grazing scattering of fast atoms. We present two recent experimental techniques which allow one to study the structure of ordered arrangements of surface atoms in detail. (1) Rainbow scattering under axial surface channeling conditions, and (2) fast atom diffraction. Our examples demonstrate the attractive features of grazing fast atom scattering as a powerful analytical tool in studies on the structure of surfaces. We will concentrate our discussion on the structure of ultrathin silica films on a Mo(112) surface and of adsorbed oxygenmore » atoms on a Fe(110) surface.« less

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

Zhang Peng; Department of Physics, Renmin University of China, Beijing 100872; Naidon, Pascal

Most of the current theories on the p-wave superfluid in cold atomic gases are based on the effective-range theory for the two-body scattering, where the low-energy p-wave scattering amplitude f{sub 1}(k) is given by f{sub 1}(k)=-1/[ik+1/(Vk{sup 2})+1/R]. Here k is the incident momentum, V and R are the k-independent scattering volume and effective range, respectively. However, due to the long-range nature of the van der Waals interaction between two colliding ultracold atoms, the p-wave scattering amplitude of the two atoms is not described by the effective-range theory [J. Math. Phys. 4, 54 (1963); Phys. Rev. A 58, 4222 (1998)]. Inmore » this paper we provide an explicit calculation for the p-wave scattering of two ultracold atoms near the p-wave magnetic Feshbach resonance. We show that in this case the low-energy p-wave scattering amplitude f{sub 1}(k)=-1/[ik+1/(V{sup eff}k{sup 2})+1/(S{sup eff}k)+1/R{sup eff}] where V{sup eff}, S{sup eff}, and R{sup eff} are k-dependent parameters. Based on this result, we identify sufficient conditions for the effective-range theory to be a good approximation of the exact scattering amplitude. Using these conditions we show that the effective-range theory is a good approximation for the p-wave scattering in the ultracold gases of {sup 6}Li and {sup 40}K when the scattering volume is enhanced by the resonance.« less

Antihydrogen-hydrogen elastic scattering at thermal energies using an atomic-orbital technique

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

Sinha, Prabal K.; Chaudhuri, Puspitapallab; Ghosh, A.S.

2003-05-01

In view of the recent interest in the trapping of antihydrogen atom H(bar sign), at very low temperatures, H-bar-H scattering has been investigated at low incident energies using a close-coupling model with the basis set H-bar(1s,2s,2p-bar)+H(1s,2s,2p-bar). The predicted s-wave elastic phase shifts, scattering length, and effective range are in a good agreement with the other recent predictions of Jonsell et al. and of Armour and Chamberlain. The results indicate that the atomic orbital expansion model is suitable to study the H-bar-H scattering at ultracold temperatures.

Huygens-Fresnel picture for electron-molecule elastic scattering★

NASA Astrophysics Data System (ADS)

Baltenkov, Arkadiy S.; Msezane, Alfred Z.

2017-11-01

The elastic scattering cross sections for a slow electron by C2 and H2 molecules have been calculated within the framework of the non-overlapping atomic potential model. For the amplitudes of the multiple electron scattering by a target the wave function of the molecular continuum is represented as a combination of a plane wave and two spherical waves generated by the centers of atomic spheres. This wave function obeys the Huygens-Fresnel principle according to which the electron wave scattering by a system of two centers is accompanied by generation of two spherical waves; their interaction creates a diffraction pattern far from the target. Each of the Huygens waves, in turn, is a superposition of the partial spherical waves with different orbital angular momenta l and their projections m. The amplitudes of these partial waves are defined by the corresponding phases of electron elastic scattering by an isolated atomic potential. In numerical calculations the s- and p-phase shifts are taken into account. So the number of interfering electron waves is equal to eight: two of which are the s-type waves and the remaining six waves are of the p-type with different m values. The calculation of the scattering amplitudes in closed form (rather than in the form of S-matrix expansion) is reduced to solving a system of eight inhomogeneous algebraic equations. The differential and total cross sections of electron scattering by fixed-in-space molecules and randomly oriented ones have been calculated as well. We conclude by discussing the special features of the S-matrix method for the case of arbitrary non-spherical potentials. Contribution to the Topical Issue "Low energy positron and electron interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Dynamics of entanglement between two atomic samples with spontaneous scattering

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

Di Lisi, Antonio; De Siena, Silvio; Illuminati, Fabrizio

2004-07-01

We investigate the effects of spontaneous scattering on the evolution of entanglement of two atomic samples, probed by phase-shift measurements on optical beams interacting with both samples. We develop a formalism of conditional quantum evolutions and present a wave function analysis implemented in numerical simulations of the state vector dynamics. This method allows us to track the evolution of entanglement and to compare it with the predictions obtained when spontaneous scattering is neglected. We provide numerical evidence that the interferometric scheme to entangle atomic samples is only marginally affected by the presence of spontaneous scattering and should thus be robustmore » even in more realistic situations.« less

Quantum treatment of the capture of an atom by a fast nucleus incident on a molecule

NASA Astrophysics Data System (ADS)

Shakeshaft, Robin; Spruch, Larry

1980-04-01

The classical double-scattering model of Thomas for the capture of electrons from atoms by fast ions yields a cross section σ which dominates over the single scattering contribution for sufficiently fast ions. The magnitude of the classical double-scattering σ differs, however, from its quantum-mechanical (second-Born) analog by an order of magnitude. Further, a "fast ion" means an ion of some MeV, and at those energies the cross sections are very low. On the other hand, as noted by Bates, Cook, and Smith, the double-scattering cross section for the capture of atoms from molecules by fast ions dominates over the single-scattering contribution for incident ions of very much lower energy; roughly, one must have the velocity of the incident projectile much larger than a characteristic internal velocity of the particles in the target. It follows that we are in the asymptotic domain not at about 10 MeV but at about 100 eV. For the reaction H+ + CH4-->H+2 + CH3 with incident proton energies of 70 to 150 eV, the peak in the angular distribution as determined experimentally is at almost precisely the value predicted by the classical model, but the theoretical total cross section is about 30 times too large. Using a quantum version of the classical model, which involves the same kinematics and therefore preserves the agreement with the angular distribution, we obtain somewhat better agreement with the experimental total cross section, by a factor of about 5. (To obtain very good agreement, one may have to perform a really accurate calculation of large-angle elastic scattering of protons and H atoms by CH3, and take into account interference effects.) In the center-of-mass frame, for sufficiently high incident energy, the first of the two scatterings involves the scattering of H+ by H through an angle of very close to 90°, and it follows that the nuclei of the emergent H+2 ion will almost all be in the singlet state. We have also calculated the cross section for the reaction D+ + CH4-->(HD)+ + CH3.

Ionic scattering factors of atoms that compose biological molecules

PubMed Central

Matsuoka, Rei; Yamashita, Yoshiki; Yamane, Tsutomu; Kidera, Akinori; Maki-Yonekura, Saori

2018-01-01

Ionic scattering factors of atoms that compose biological molecules have been computed by the multi-configuration Dirac–Fock method. These ions are chemically unstable and their scattering factors had not been reported except for O−. Yet these factors are required for the estimation of partial charges in protein molecules and nucleic acids. The electron scattering factors of these ions are particularly important as the electron scattering curves vary considerably between neutral and charged atoms in the spatial-resolution range explored in structural biology. The calculated X-ray and electron scattering factors have then been parameterized for the major scattering curve models used in X-ray and electron protein crystallography and single-particle cryo-EM. The X-ray and electron scattering factors and the fitting parameters are presented for future reference. PMID:29755750

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.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

2012-07-01

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

All-atom ensemble modeling to analyze small angle X-ray scattering of glycosylated proteins

PubMed Central

Guttman, Miklos; Weinkam, Patrick; Sali, Andrej; Lee, Kelly K.

2013-01-01

Summary The flexible and heterogeneous nature of carbohydrate chains often renders glycoproteins refractory to traditional structure determination methods. Small Angle X-ray scattering (SAXS) can be a useful tool for obtaining structural information of these systems. All-atom modeling of glycoproteins with flexible glycan chains was applied to interpret the solution SAXS data for a set of glycoproteins. For simpler systems (single glycan, with a well defined protein structure), all-atom modeling generates models in excellent agreement with the scattering pattern, and reveals the approximate spatial occupancy of the glycan chain in solution. For more complex systems (several glycan chains, or unknown protein substructure), the approach can still provide insightful models, though the orientations of glycans become poorly determined. Ab initio shape reconstructions appear to capture the global morphology of glycoproteins, but in most cases offer little information about glycan spatial occupancy. The all-atom modeling methodology is available as a webserver at http://modbase.compbio.ucsf.edu/allosmod-foxs. PMID:23473666

Excitations in confined helium

NASA Astrophysics Data System (ADS)

Apaja, V.; Krotscheck, E.

2003-05-01

We design models for helium in matrices such as aerogel, Vycor, or Geltech from a manifestly microscopic point of view. For that purpose, we calculate the dynamic structure function of 4He on Si substrates and between two Si walls as a function of energy, momentum transfer, and the scattering angle. The angle-averaged results are in good agreement with the neutron scattering data; the remaining differences can be attributed to the simplified model used here for the complex pore structure of the materials. A focus of the present work is the detailed identification of coexisting layer modes and bulklike excitations, and, in the case of thick films, ripplon excitations. Involving essentially two-dimensional motion of atoms, the layer modes are sensitive to the scattering angle.

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

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

On the Scattering of the Electron off the Hydrogen Atom and the Helium Ion Below and Above the Ionization Threshold: Temkin-Poet Model

NASA Astrophysics Data System (ADS)

Yarevsky, E.; Yakovlev, S. L.; Elander, N.; Volkov, M. V.

2014-08-01

We generalize here the splitting approach to the long range (Coulomb) interaction for the three body scattering problem. With this approach, the exterior complex rotation technique can be applied for systems with asymptotic Coulomb interaction. We illustrate the method with calculations of the electron scattering on the hydrogen atom and positive helium ion in the frame of the Temkin-Poet model.

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg; Zhao, Jianming

2017-04-01

Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).

Computational Study of Nonadiabatic Effects in Atom-Molecule Reactive Scattering.

DTIC Science & Technology

1982-11-15

a similar interpretation to those in Fig. 4-a, with the rotational effects most evident in the reactant tube (due to the mixing of the two open rotor ...AD-A125 135 COMPUTATIONAL STUDY OF NONRDIABATIC EFFECTS IN 1/2 ATOM-MOLECULE REACTIVE SCATTERING(U) CHEMICAL DYNAMICS CORP COLUMBUS OH B C GARRETT...COMPUTATIONAL STUDY OF NONADIABATIC EFFECTS [ Z IN ATOM-MOLECULE REACTIVE SCATTERING C:) TO AIR FORCE OFFICE OF SCIENTIFIC RESEARCHk CONTRACT NO. F49620-81

Monte Carlo Computational Modeling of Atomic Oxygen Interactions

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Stueber, Thomas J.; Miller, Sharon K.; De Groh, Kim K.

2017-01-01

Computational modeling of the erosion of polymers caused by atomic oxygen in low Earth orbit (LEO) is useful for determining areas of concern for spacecraft environment durability. Successful modeling requires that the characteristics of the environment such as atomic oxygen energy distribution, flux, and angular distribution be properly represented in the model. Thus whether the atomic oxygen is arriving normal to or inclined to a surface and whether it arrives in a consistent direction or is sweeping across the surface such as in the case of polymeric solar array blankets is important to determine durability. When atomic oxygen impacts a polymer surface it can react removing a certain volume per incident atom (called the erosion yield), recombine, or be ejected as an active oxygen atom to potentially either react with other polymer atoms or exit into space. Scattered atoms can also have a lower energy as a result of partial or total thermal accommodation. Many solutions to polymer durability in LEO involve protective thin films of metal oxides such as SiO2 to prevent atomic oxygen erosion. Such protective films also have their own interaction characteristics. A Monte Carlo computational model has been developed which takes into account the various types of atomic oxygen arrival and how it reacts with a representative polymer (polyimide Kapton H) and how it reacts at defect sites in an oxide protective coating, such as SiO2 on that polymer. Although this model was initially intended to determine atomic oxygen erosion behavior at defect sites for the International Space Station solar arrays, it has been used to predict atomic oxygen erosion or oxidation behavior on many other spacecraft components including erosion of polymeric joints, durability of solar array blanket box covers, and scattering of atomic oxygen into telescopes and microwave cavities where oxidation of critical component surfaces can take place. The computational model is a two dimensional model which has the capability to tune the interactions of how the atomic oxygen reacts, scatters, or recombines on polymer or nonreactive surfaces. In addition to the specification of atomic oxygen arrival details, a total of 15 atomic oxygen interaction parameters have been identified as necessary to properly simulate observed interactions and resulting polymer erosion that have been observed in LEO. The tuning of the Monte Carlo model has been accomplished by adjusting interaction parameters so the erosion patterns produced by the model match those from several actual LEO space experiments. Surface texturing in LEO can also be predicted by the model. Such comparison of space tests with ground laboratory experiments have enabled confidence in ground laboratory lifetime prediction of protected polymers. Results of Monte Carlo tuning, examples of surface texturing and undercutting erosion prediction, and several examples of how the model can be used to predict other LEO and Mars orbital space results are presented.

Two- and three-dimensional growth of Bi on i -Al-Pd-Mn studied using medium-energy ion scattering

NASA Astrophysics Data System (ADS)

Noakes, T. C. Q.; Bailey, P.; McConville, C. F.; Draxler, M.; Walker, M.; Brown, M. G.; Hentz, A.; Woodruff, D. P.; Lograsso, T. A.; Ross, A. R.; Smerdon, J. A.; Leung, L.; McGrath, R.

2010-11-01

Recent work on the growth of thin metal films on quasicrystalline substrates has indicated the formation of so-called “magic height” islands with multiples of 4 atomic layers (AL) arising as a result of quantum size effects, which lead to enhanced stability. Here the results of a study are reported of Bi deposition on i -Al-Pd-Mn using medium-energy ion scattering to characterize the island thickness and the structural arrangement of Bi atoms within the islands. In addition, data were taken from annealed surfaces after Bi cluster desorption to leave a single aperiodic monolayer of Bi at the surface. Scattered-ion energy spectra from the Bi islands are consistent with a single Bi monolayer covered with mainly 4 AL islands for both 1.8 and 3.2 monolayer equivalent coverages but with some occupation of 2 and 8 Al islands as well. The angular dependence of the scattered-ion intensity (“blocking curve”) from Bi has been compared with simulations for various models of both rhombohedral Bi and a distorted “black-phosphorus”-like structure. The data demonstrate bilayer formation within the Bi islands. In the case of the aperiodic Bi monolayer, the blocking curves from substrate scattering are found to be inconsistent with two high-symmetry sites on the quasicrystalline surface that theory indicates are energetically favorable but do not exclude the formation of pentagonal arrangements of Bi atoms as seen in other recent experimental work.

StatSTEM: An efficient approach for accurate and precise model-based quantification of atomic resolution electron microscopy images.

PubMed

De Backer, A; van den Bos, K H W; Van den Broek, W; Sijbers, J; Van Aert, S

2016-12-01

An efficient model-based estimation algorithm is introduced to quantify the atomic column positions and intensities from atomic resolution (scanning) transmission electron microscopy ((S)TEM) images. This algorithm uses the least squares estimator on image segments containing individual columns fully accounting for overlap between neighbouring columns, enabling the analysis of a large field of view. For this algorithm, the accuracy and precision with which measurements for the atomic column positions and scattering cross-sections from annular dark field (ADF) STEM images can be estimated, has been investigated. The highest attainable precision is reached even for low dose images. Furthermore, the advantages of the model-based approach taking into account overlap between neighbouring columns are highlighted. This is done for the estimation of the distance between two neighbouring columns as a function of their distance and for the estimation of the scattering cross-section which is compared to the integrated intensity from a Voronoi cell. To provide end-users this well-established quantification method, a user friendly program, StatSTEM, is developed which is freely available under a GNU public license. Copyright © 2016 Elsevier B.V. All rights reserved.

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

Accurate small and wide angle x-ray scattering profiles from atomic models of proteins and nucleic acids

NASA Astrophysics Data System (ADS)

Nguyen, Hung T.; Pabit, Suzette A.; Meisburger, Steve P.; Pollack, Lois; Case, David A.

2014-12-01

A new method is introduced to compute X-ray solution scattering profiles from atomic models of macromolecules. The three-dimensional version of the Reference Interaction Site Model (RISM) from liquid-state statistical mechanics is employed to compute the solvent distribution around the solute, including both water and ions. X-ray scattering profiles are computed from this distribution together with the solute geometry. We describe an efficient procedure for performing this calculation employing a Lebedev grid for the angular averaging. The intensity profiles (which involve no adjustable parameters) match experiment and molecular dynamics simulations up to wide angle for two proteins (lysozyme and myoglobin) in water, as well as the small-angle profiles for a dozen biomolecules taken from the BioIsis.net database. The RISM model is especially well-suited for studies of nucleic acids in salt solution. Use of fiber-diffraction models for the structure of duplex DNA in solution yields close agreement with the observed scattering profiles in both the small and wide angle scattering (SAXS and WAXS) regimes. In addition, computed profiles of anomalous SAXS signals (for Rb+ and Sr2+) emphasize the ionic contribution to scattering and are in reasonable agreement with experiment. In cases where an absolute calibration of the experimental data at q = 0 is available, one can extract a count of the excess number of waters and ions; computed values depend on the closure that is assumed in the solution of the Ornstein-Zernike equations, with results from the Kovalenko-Hirata closure being closest to experiment for the cases studied here.

LDEF microenvironments, observed and predicted

NASA Astrophysics Data System (ADS)

Bourassa, R. J.; Pippin, H. G.; Gillis, J. R.

1993-04-01

A computer model for prediction of atomic oxygen exposure of spacecraft in low earth orbit, referred to as the primary atomic oxygen model, was originally described at the First Long Duration Exposure Facility (LDEF) Post-Retrieval Symposium. The primary atomic oxygen model accounts for variations in orbit parameters, the condition of the atmosphere, and for the orientation of exposed surfaces relative to the direction of spacecraft motion. The use of the primary atomic oxygen model to define average atomic oxygen exposure conditions for a spacecraft is discussed and a second microenvironments computer model is described that accounts for shadowing and scattering of atomic oxygen by complex surface protrusions and indentations. Comparisons of observed and predicted erosion of fluorinated ethylene propylene (FEP) thermal control blankets using the models are presented. Experimental and theoretical results are in excellent agreement. Work is in progress to expand modeling capability to include ultraviolet radiation exposure and to obtain more detailed information on reflecting and scattering characteristics of material surfaces.

LDEF microenvironments, observed and predicted

NASA Technical Reports Server (NTRS)

Bourassa, R. J.; Pippin, H. G.; Gillis, J. R.

1993-01-01

A computer model for prediction of atomic oxygen exposure of spacecraft in low earth orbit, referred to as the primary atomic oxygen model, was originally described at the First Long Duration Exposure Facility (LDEF) Post-Retrieval Symposium. The primary atomic oxygen model accounts for variations in orbit parameters, the condition of the atmosphere, and for the orientation of exposed surfaces relative to the direction of spacecraft motion. The use of the primary atomic oxygen model to define average atomic oxygen exposure conditions for a spacecraft is discussed and a second microenvironments computer model is described that accounts for shadowing and scattering of atomic oxygen by complex surface protrusions and indentations. Comparisons of observed and predicted erosion of fluorinated ethylene propylene (FEP) thermal control blankets using the models are presented. Experimental and theoretical results are in excellent agreement. Work is in progress to expand modeling capability to include ultraviolet radiation exposure and to obtain more detailed information on reflecting and scattering characteristics of material surfaces.

Synchrotron X-ray diffuse scattering from a stable polymorphic material: terephthalic acid, C 8 H 6 O 4

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

Goossens, D. J.; Chan, E. J.

Terephthalic acid (TPA, C 8H 6O 4) is an industrially important chemical, one that shows polymorphism and disorder. Three polymorphs are known, two triclinic [(I) and (II)] and one monoclinic (III). Of the two triclinic polymorphs, (II) has been shown to be more stable in ambient conditions. This paper presents models of the local order of polymorphs (I) and (II), and compares the single-crystal diffuse scattering (SCDS) computed from the models with that observed from real crystals. TPA shows relatively weak and less-structured diffuse scattering than some other polymorphic materials, but it does appear that the SCDS is less wellmore » modelled by a purely harmonic model in polymorph (I) than in polymorph (II), according to the idea that the diffuse scattering is sensitive to anharmonicity that presages a structural phase transition. The work here verifies that displacive correlations are strong along the molecular chains and weak laterally, and that it is not necessary to allow the —COOH groups to librate to successfully model the diffuse scattering – keeping in mind that the data are from X-ray diffraction and not directly sensitive to H atoms.« less

Microscopic modeling of gas-surface scattering: II. Application to argon atom adsorption on a platinum (111) surface

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

PubMed

Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

2015-02-02

Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The integration of improved Monte Carlo compton scattering algorithms into the Integrated TIGER Series.

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

Quirk, Thomas, J., IV

2004-08-01

The Integrated TIGER Series (ITS) is a software package that solves coupled electron-photon transport problems. ITS performs analog photon tracking for energies between 1 keV and 1 GeV. Unlike its deterministic counterpart, the Monte Carlo calculations of ITS do not require a memory-intensive meshing of phase space; however, its solutions carry statistical variations. Reducing these variations is heavily dependent on runtime. Monte Carlo simulations must therefore be both physically accurate and computationally efficient. Compton scattering is the dominant photon interaction above 100 keV and below 5-10 MeV, with higher cutoffs occurring in lighter atoms. In its current model of Comptonmore » scattering, ITS corrects the differential Klein-Nishina cross sections (which assumes a stationary, free electron) with the incoherent scattering function, a function dependent on both the momentum transfer and the atomic number of the scattering medium. While this technique accounts for binding effects on the scattering angle, it excludes the Doppler broadening the Compton line undergoes because of the momentum distribution in each bound state. To correct for these effects, Ribbefor's relativistic impulse approximation (IA) will be employed to create scattering cross section differential in both energy and angle for each element. Using the parameterizations suggested by Brusa et al., scattered photon energies and angle can be accurately sampled at a high efficiency with minimal physical data. Two-body kinematics then dictates the electron's scattered direction and energy. Finally, the atomic ionization is relaxed via Auger emission or fluorescence. Future work will extend these improvements in incoherent scattering to compounds and to adjoint calculations.« less

Adiabatic Quantum Computing via the Rydberg Blockade

NASA Astrophysics Data System (ADS)

Keating, Tyler; Goyal, Krittika; Deutsch, Ivan

2012-06-01

We study an architecture for implementing adiabatic quantum computation with trapped neutral atoms. Ground state atoms are dressed by laser fields in a manner conditional on the Rydberg blockade mechanism, thereby providing the requisite entangling interactions. As a benchmark we study the performance of a Quadratic Unconstrained Binary Optimization (QUBO) problem whose solution is found in the ground state spin configuration of an Ising-like model. We model a realistic architecture, including the effects of magnetic level structure, with qubits encoded into the clock states of ^133Cs, effective B-fields implemented through microwaves and light shifts, and atom-atom coupling achieved by excitation to a high-lying Rydberg level. Including the fundamental effects of photon scattering we find a high fidelity for the two-qubit implementation.

Decay dynamics in the coupled-dipole model

NASA Astrophysics Data System (ADS)

Araújo, M. O.; Guerin, W.; Kaiser, R.

2018-06-01

Cooperative scattering in cold atoms has gained renewed interest, in particular in the context of single-photon superradiance, with the recent experimental observation of super- and subradiance in dilute atomic clouds. Numerical simulations to support experimental signatures of cooperative scattering are often limited by the number of dipoles which can be treated, well below the number of atoms in the experiments. In this paper, we provide systematic numerical studies aimed at matching the regime of dilute atomic clouds. We use a scalar coupled-dipole model in the low excitation limit and an exclusion volume to avoid density-related effects. Scaling laws for super- and subradiance are obtained and the limits of numerical studies are pointed out. We also illustrate the cooperative nature of light scattering by considering an incident laser field, where half of the beam has a ? phase shift. The enhanced subradiance obtained under such condition provides an additional signature of the role of coherence in the detected signal.

Ground state atoms confined in a real Rydberg and complex Rydberg-Scarf II potential

NASA Astrophysics Data System (ADS)

Mansoori Kermani, Maryam

2017-12-01

In this work, a system of two ground state atoms confined in a one-dimensional real Rydberg potential was modeled. The atom-atom interaction was considered as a nonlocal separable potential (NLSP) of rank one. This potential was assumed because it leads to an analytical solution of the Lippmann-Schwinger equation. The NLSPs are useful in the few body problems that the many-body potential at each point is replaced by a projective two-body nonlocal potential operator. Analytical expressions for the confined particle resolvent were calculated as a key function in this study. The contributions of the bound and virtual states in the complex energy plane were obtained via the derived transition matrix. Since the low energy quantum scattering problems scattering length is an important quantity, the behavior of this parameter was described versus the reduced energy considering various values of potential parameters. In a one-dimensional model, the total cross section in units of the area is not a meaningful property; however, the reflectance coefficient has a similar role. Therefore the reflectance probability and its behavior were investigated. Then a new confined potential via combining the complex absorbing Scarf II potential with the real Rydberg potential, called the Rydberg-Scarf II potential, was introduced to construct a non-Hermitian Hamiltonian. In order to investigate the effect of the complex potential, the scattering length and reflectance coefficient were calculated. It was concluded that in addition to the competition between the repulsive and attractive parts of both potentials, the imaginary part of the complex potential has an important effect on the properties of the system. The complex potential also reduces the reflectance probability via increasing the absorption probability. For all numerical computations, the parameters of a system including argon gas confined in graphite were considered.

Atomic collisions in the presence of laser radiation - Time dependence and the asymptotic wave function

NASA Technical Reports Server (NTRS)

Devries, P. L.; George, T. F.

1982-01-01

A time-dependent, wave-packet description of atomic collisions in the presence of laser radiation is extracted from the more conventional time-independent, stationary-state description. This approach resolves certain difficulties of interpretation in the time-independent approach which arise in the case of asymptotic near resonance. In the two-state model investigated, the approach predicts the existence of three spherically scattered waves in this asymptotically near-resonant case.

Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma

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

Dzhumagulova, K. N., E-mail: dzhumagulova.karlygash@gmail.com; Shalenov, E. O.; Ramazanov, T. S.

2015-08-15

Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer–Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

Stopping power of dense plasmas: The collisional method and limitations of the dielectric formalism.

PubMed

Clauser, C F; Arista, N R

2018-02-01

We present a study of the stopping power of plasmas using two main approaches: the collisional (scattering theory) and the dielectric formalisms. In the former case, we use a semiclassical method based on quantum scattering theory. In the latter case, we use the full description given by the extension of the Lindhard dielectric function for plasmas of all degeneracies. We compare these two theories and show that the dielectric formalism has limitations when it is used for slow heavy ions or atoms in dense plasmas. We present a study of these limitations and show the regimes where the dielectric formalism can be used, with appropriate corrections to include the usual quantum and classical limits. On the other hand, the semiclassical method shows the correct behavior for all plasma conditions and projectile velocity and charge. We consider different models for the ion charge distributions, including bare and dressed ions as well as neutral atoms.

Scattered Ion Energetics for H atoms Impinging a Copper Surface

NASA Astrophysics Data System (ADS)

Defazio, J. N.; Stephen, T. M.; Peko, B. L.

2002-05-01

The energy loss and charge state of atomic hydrogen scattered from surfaces is important in a broad range of scientific endeavors. These include the charging of spacecraft, the detection of low energy neutrals in the space environment, energy transfer from magnetically confined plasmas and the modeling of low energy electric discharges. Measurements of scattered ions resulting from low energy (20 - 1000 eV) atomic hydrogen impacting a copper surface have been accomplished. Differential energy distributions and yields for H- and H+ resulting from these collisions are presented. The data show that the energy distributions develop a universal dependence, when scaled by the incident energy. These results are compared with studies involving incident hydrogen ions. For incident energies less than 100eV, there are obvious differences in the scattered ion energy distributions resulting from impacting atoms when compared to those resulting from ions.

Fluorine atom abstraction by Si(100). I. Experimental

NASA Astrophysics Data System (ADS)

Tate, M. R.; Gosalvez-Blanco, D.; Pullman, D. P.; Tsekouras, A. A.; Li, Y. L.; Yang, J. J.; Laughlin, K. B.; Eckman, S. C.; Bertino, M. F.; Ceyer, S. T.

1999-08-01

In the interaction of low energy F2 with Si(100) at 250 K, a dissociative chemisorption mechanism called atom abstraction is identified in which only one of the F atoms is adsorbed while the other F atom is scattered into the gas phase. The dynamics of atom abstraction are characterized via time-of-flight measurements of the scattered F atoms. The F atoms are translationally hyperthermal but only carry a small fraction (˜3%) of the tremendous exothermicity of the reaction. The angular distribution of F atoms is unusually broad for the product of an exothermic reaction. These results suggest an "attractive" interaction potential between F2 and the Si dangling bond with a transition state that is not constrained geometrically. These results are in disagreement with the results of theoretical investigations implying that the available potential energy surfaces are inadequate to describe the dynamics of this gas-surface interaction. In addition to single atom abstraction, two atom adsorption, a mechanism analogous to classic dissociative chemisorption in which both F atoms are adsorbed onto the surface, is also observed. The absolute probability of the three scattering channels (single atom abstraction, two atom adsorption, and unreactive scattering) for an incident F2 are determined as a function of F2 exposure. The fluorine coverage is determined by integrating the reaction probabilities over F2 exposure, and the reaction probabilities are recast as a function of fluorine coverage. Two atom adsorption is the dominant channel [P2=0.83±0.03(95%, N=9)] in the limit of zero coverage and decays monotonically to zero. Single atom abstraction is the minor channel (P1=0.13±0.03) at low coverage but increases to a maximum (P1=0.35±0.08) at about 0.5 monolayer (ML) coverage before decaying to zero. The reaction ceases at 0.94±0.11(95%, N=9) ML. Thermal desorption and helium diffraction confirm that the dangling bonds are the abstraction and adsorption sites. No Si lattice bonds are broken, in contrast to speculation by other investigators that the reaction exothermicity causes lattice disorder.

Bayes-Turchin analysis of x-ray absorption data above the Fe L{sub 2,3}-edges

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

Rossner, H. H.; Schmitz, D.; Imperia, P.

2006-10-01

Extended x-ray absorption fine structure (EXAFS) data and magnetic EXAFS (MEXAFS) data were measured at two temperatures (180 and 296 K) in the energy region of the overlapping L-edges of bcc Fe grown on a V(110) crystal surface. In combination with a Bayes-Turchin data analysis procedure these measurements enable the exploration of local crystallographic and magnetic structures. The analysis determined the atomic-like background together with the EXAFS parameters which consisted of ten shell radii, the Debye-Waller parameters, separated into structural and vibrational components, and the third cumulant of the first scattering path. The vibrational components for 97 different scattering pathsmore » were determined by a two parameter force-field model using a priori values adjusted to Born-von Karman parameters of inelastic neutron scattering data. The investigations of the system Fe/V(110) demonstrate that the simultaneous fitting of atomic background parameters and EXAFS parameters can be performed reliably. Using the L{sub 2}- and L{sub 3}-components extracted from the EXAFS analysis and the rigid-band model, the MEXAFS oscillations can only be described when the sign of the exchange energy is changed compared to the predictions of the Hedin Lundquist exchange and correlation functional.« less

A Rutherford Scattering Simulation with Microcomputer Graphics.

ERIC Educational Resources Information Center

Calle, Carlos I.; Wright, Lavonia F.

1989-01-01

Lists a program for a simulation of Rutherford's gold foil experiment in BASIC for both Apple II and IBM compatible computers. Compares Rutherford's model of the atom with Thompson's plum pudding model of the atom. (MVL)

Single Crystal Diffuse Neutron Scattering

DOE PAGES

Welberry, Richard; Whitfield, Ross

2018-01-11

Diffuse neutron scattering has become a valuable tool for investigating local structure in materials ranging from organic molecular crystals containing only light atoms to piezo-ceramics that frequently contain heavy elements. Although neutron sources will never be able to compete with X-rays in terms of the available flux the special properties of neutrons, viz. the ability to explore inelastic scattering events, the fact that scattering lengths do not vary systematically with atomic number and their ability to scatter from magnetic moments, provides strong motivation for developing neutron diffuse scattering methods. Here, we compare three different instruments that have been used bymore » us to collect neutron diffuse scattering data. Two of these are on a spallation source and one on a reactor source.« less

Single Crystal Diffuse Neutron Scattering

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

Welberry, Richard; Whitfield, Ross

Diffuse neutron scattering has become a valuable tool for investigating local structure in materials ranging from organic molecular crystals containing only light atoms to piezo-ceramics that frequently contain heavy elements. Although neutron sources will never be able to compete with X-rays in terms of the available flux the special properties of neutrons, viz. the ability to explore inelastic scattering events, the fact that scattering lengths do not vary systematically with atomic number and their ability to scatter from magnetic moments, provides strong motivation for developing neutron diffuse scattering methods. Here, we compare three different instruments that have been used bymore » us to collect neutron diffuse scattering data. Two of these are on a spallation source and one on a reactor source.« less

Low-energy ion-backscattering spectroscopies applied to the determination of surface structure

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

Yarmoff, J.A.

1985-01-01

Low-Energy Ion Scattering (LEIS) was investigated as a means for determining the geometric structure at a single-crystal surface. A three-dimensional Monte-Carlo computer simulation was developed and applied to existing LEIS data. The binary collision approximation was found to yield satisfactory results in simulating Buck's time-of-flight energy spectra for 2.4 keV Ne/sup +/ scattering from Ni(001). A two-atom-layer model was used in calculations of the azimuthal anisotropy of the ion yield measured by Bernheim and Slodzian for 9.5 keV Ne/sup +/ scattering from Cu(001). The calculations were successful in reproducing most of the features that had been observed in the experiments,more » which shows that this model contained most of the physics required to interpret the data. An apparatus for performing LEIS studies was built, and Low-Energy Ion-Backscattering Angular Distributions (LEIBAD) were collected with 3-20 keV /sup 6/Li/sup +/ incident on Cu(001). For incidence along a low-index Miller axis of the crystal, shadowing effects limited the penetration depth of the elastically scattered ions. However, neutralized Li atoms, which were not filtered out of the scattered yield by the high-pass filter, provided a background characteristic of the bulk. A high-resolution electrostatic analyzer was used to collect impact Collision Ion Scattering Spectroscopy (ICISS) data for 5-keV /sup 6/Li/sup +/ ions to study the Cu(110) and Cu(110) (2 x 1)-0 surfaces.« less

Abstract ID: 176 Geant4 implementation of inter-atomic interference effect in small-angle coherent X-ray scattering for materials of medical interest.

PubMed

Paternò, Gianfranco; Cardarelli, Paolo; Contillo, Adriano; Gambaccini, Mauro; Taibi, Angelo

2018-01-01

Advanced applications of digital mammography such as dual-energy and tomosynthesis require multiple exposures and thus deliver higher dose compared to standard mammograms. A straightforward manner to reduce patient dose without affecting image quality would be removal of the anti-scatter grid, provided that the involved reconstruction algorithms are able to take the scatter figure into account [1]. Monte Carlo simulations are very well suited for the calculation of X-ray scatter distribution and can be used to integrate such information within the reconstruction software. Geant4 is an open source C++ particle tracking code widely used in several physical fields, including medical physics [2,3]. However, the coherent scattering cross section used by the standard Geant4 code does not take into account the influence of molecular interference. According to the independent atomic scattering approximation (the so-called free-atom model), coherent radiation is indistinguishable from primary radiation because its angular distribution is peaked in the forward direction. Since interference effects occur between x-rays scattered by neighbouring atoms in matter, it was shown experimentally that the scatter distribution is affected by the molecular structure of the target, even in amorphous materials. The most important consequence is that the coherent scatter distribution is not peaked in the forward direction, and the position of the maximum is strongly material-dependent [4]. In this contribution, we present the implementation of a method to take into account inter-atomic interference in small-angle coherent scattering in Geant4, including a dedicated data set of suitable molecular form factor values for several materials of clinical interest. Furthermore, we present scatter images of simple geometric phantoms in which the Rayleigh contribution is rigorously evaluated. Copyright © 2017.

Monte Carlo Technique Used to Model the Degradation of Internal Spacecraft Surfaces by Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K.

2004-01-01

Atomic oxygen is one of the predominant constituents of Earth's upper atmosphere. It is created by the photodissociation of molecular oxygen (O2) into single O atoms by ultraviolet radiation. It is chemically very reactive because a single O atom readily combines with another O atom or with other atoms or molecules that can form a stable oxide. The effects of atomic oxygen on the external surfaces of spacecraft in low Earth orbit can have dire consequences for spacecraft life, and this is a well-known and much studied problem. Much less information is known about the effects of atomic oxygen on the internal surfaces of spacecraft. This degradation can occur when openings in components of the spacecraft exterior exist that allow the entry of atomic oxygen into regions that may not have direct atomic oxygen attack but rather scattered attack. Openings can exist because of spacecraft venting, microwave cavities, and apertures for Earth viewing, Sun sensors, or star trackers. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft were simulated at the NASA Glenn Research Center by using Monte Carlo computational techniques. A two-dimensional model was used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of the distance into a parallel-walled cavity. The model allows the atomic oxygen arrival direction, the Maxwell Boltzman temperature, and the ram energy to be varied along with the interaction parameters of the degree of recombination upon impact with polymer or nonreactive surfaces, the initial reaction probability, the reaction probability dependence upon energy and angle of attack, degree of specularity of scattering of reactive and nonreactive surfaces, and the degree of thermal accommodation upon impact with reactive and non-reactive surfaces to be varied to allow the model to produce atomic oxygen erosion geometries that replicate actual experimental results from space. The degree of erosion of various interior locations was compared with the erosion that would occur external to the spacecraft. Results of one cavity model indicate that, at depths into a two-dimensional cavity that are equal to 10 cavity widths, the erosion on the walls of the cavity is less than that on the top surface by over 2 orders of magnitude. Wall erosion near the surface of a cavity depends on which wall is receiving direct atomic oxygen attack. However, deep in the cavity little difference is present. Testing of various cavity models such as these gives spacecraft designers an indication of the level of threat to sensitive interior surfaces for different geometries. Even though the Monte Carlo model is two-dimensional, it can be used to provide qualitative information about spacecraft openings that are three-dimensional by offering reasonable insight as to the nature of the attenuation of damage that occurs within a spacecraft in low Earth orbit. As shown, there is more erosion on the side seeing direct atomic oxygen attack until a depth of approximately 5 times the width of the opening, where the erosion is the same on both sides.

Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2005-11-01

Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green’s function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the full nonequilibrium Green’s function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including nonequilibrium heating and provide a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule.

Spatial Quantum Beats in Vibrational Resonant Inelastic Soft X-Ray Scattering at Dissociating States in Oxygen

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

Pietzsch, A.; Kennedy, B.; Sun, Y.-P.

2011-04-15

Resonant inelastic soft x-ray scattering (RIXS) spectra excited at the 1{sigma}{sub g}{yields}3{sigma}{sub u} resonance in gas-phase O{sub 2} show excitations due to the nuclear degrees of freedom with up to 35 well-resolved discrete vibronic states and a continuum due to the kinetic energy distribution of the separated atoms. The RIXS profile demonstrates spatial quantum beats caused by two interfering wave packets with different momenta as the atoms separate. Thomson scattering strongly affects both the spectral profile and the scattering anisotropy.

Properties of atomic pairs produced in the collision of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Ziń, Paweł; Wasak, Tomasz

2018-04-01

During a collision of Bose-Einstein condensates correlated pairs of atoms are emitted. The scattered massive particles, in analogy to photon pairs in quantum optics, might be used in the violation of Bell's inequalities, demonstration of Einstein-Podolsky-Rosen correlations, or sub-shot-noise atomic interferometry. Usually, a theoretical description of the collision relies either on stochastic numerical methods or on analytical treatments involving various approximations. Here, we investigate elastic scattering of atoms from colliding elongated Bose-Einstein condensates within the Bogoliubov method, carefully controlling performed approximations at every stage of the analysis. We derive expressions for the one- and two-particle correlation functions. The obtained formulas, which relate the correlation functions to the condensate wave function, are convenient for numerical calculations. We employ the variational approach for condensate wave functions to obtain analytical expressions for the correlation functions, whose properties we analyze in detail. We also present a useful semiclassical model of the process and compare its results with the quantum one. The results are relevant for recent experiments with excited helium atoms, as well as for planned experiments aimed at investigating the nonclassicality of the system.

Laser modified processes: bremsstrahlung and inelastic photon atom scattering

NASA Astrophysics Data System (ADS)

Budriga, Olimpia; Dondera, Mihai; Florescu, Viorica

2007-08-01

We consider the influence of a low-frequency monochromatic external electromagnetic field (the laser) on two basic atomic processes: electron Coulomb bremsstrahlung and inelastic photon scattering on an electron bound in the ground state of a hydrogenic atom. We briefly describe the approximations adopted and illustrate in figures how the laser parameters modify the shape of the differential cross-sections and extend the energy domain for emitted electrons, due to simultaneous absorption or emission of a large number (hundreds) of laser photons.

Mathematical Modeling of Resonant Processes in Confined Geometry of Atomic and Atom-Ion Traps

NASA Astrophysics Data System (ADS)

Melezhik, Vladimir S.

2018-02-01

We discuss computational aspects of the developed mathematical models for resonant processes in confined geometry of atomic and atom-ion traps. The main attention is paid to formulation in the nondirect product discrete-variable representation (npDVR) of the multichannel scattering problem with nonseparable angular part in confining traps as the boundary-value problem. Computational efficiency of this approach is demonstrated in application to atomic and atom-ion confinement-induced resonances we predicted recently.

Quantum Enhancement of the Index of Refraction in a Bose-Einstein Condensate.

PubMed

Bons, P C; de Haas, R; de Jong, D; Groot, A; van der Straten, P

2016-04-29

We study the index of refraction of an ultracold bosonic gas in the dilute regime. Using phase-contrast imaging with light detuned from resonance by several tens of linewidths, we image a single cloud of ultracold atoms for 100 consecutive shots, which enables the study of the scattering rate as a function of temperature and density using only a single cloud. We observe that the scattering rate is increased below the critical temperature for Bose-Einstein condensation by a factor of 3 compared to the single-atom scattering rate. We show that current atom-light interaction models to second order of the density show a similar increase, where the magnitude of the effect depends on the model that is used to calculate the pair-correlation function. This confirms that the effect of quantum statistics on the index of refraction is dominant in this regime.

Energy spectra of small bosonic clusters having a large two-body scattering length

NASA Astrophysics Data System (ADS)

Gattobigio, M.; Kievsky, A.; Viviani, M.

2012-10-01

In this work we investigate small clusters of bosons using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 particles interacting through a soft interparticle potential. In order to make contact with a real system, we use an attractive Gaussian potential that reproduces the values of the dimer binding energy and the atom-atom scattering length obtained with one of the most widely used 4He-4He interactions, the LM2M2 potential of Aziz and Slaman. The intensity of the potential is varied in order to explore the clusters’ spectra in different regions with large positive and large negative values of the two-body scattering length. In addition, we include a repulsive three-body force to reproduce the trimer binding energy. With this model, consisting in the sum of a two- and three-body potential, we have calculated the spectrum of the four-, five-, and six-particle systems. In all the regions explored, we have found that these systems present two states, one deep and one shallow close to the A-1 threshold. Some universal relations between the energy levels are extracted; in particular, we have estimated the universal ratios between thresholds of the three-, four-, and five-particle continua using the two-body Gaussian potential. They agree with recent measurements and theoretical predictions.

Atom counting in HAADF STEM using a statistical model-based approach: methodology, possibilities, and inherent limitations.

PubMed

De Backer, A; Martinez, G T; Rosenauer, A; Van Aert, S

2013-11-01

In the present paper, a statistical model-based method to count the number of atoms of monotype crystalline nanostructures from high resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) images is discussed in detail together with a thorough study on the possibilities and inherent limitations. In order to count the number of atoms, it is assumed that the total scattered intensity scales with the number of atoms per atom column. These intensities are quantitatively determined using model-based statistical parameter estimation theory. The distribution describing the probability that intensity values are generated by atomic columns containing a specific number of atoms is inferred on the basis of the experimental scattered intensities. Finally, the number of atoms per atom column is quantified using this estimated probability distribution. The number of atom columns available in the observed STEM image, the number of components in the estimated probability distribution, the width of the components of the probability distribution, and the typical shape of a criterion to assess the number of components in the probability distribution directly affect the accuracy and precision with which the number of atoms in a particular atom column can be estimated. It is shown that single atom sensitivity is feasible taking the latter aspects into consideration. © 2013 Elsevier B.V. All rights reserved.

A new fitting law of rovibrationally inelastic rate constants for rapidly rotating molecules

NASA Astrophysics Data System (ADS)

Strekalov, M. L.

2005-04-01

Semiclassical scattering of a particle from a three-dimensional ellipsoid with internal structure is used to model vibration-rotation-translation (VRT) collisional transfer between atoms and diatomic molecules. The result is a very simple analytical expression containing two variable parameters that have a clear physical meaning. Predictions of the model for the Li 2 + Ne system are in reasonably good agreement with experimental results.

Theoretical Calculations for Electron Impact Ionization of Atoms and Molecules

NASA Astrophysics Data System (ADS)

Amami, Sadek Mohamed Fituri

In the last twenty years, significant progress has been made for the theoretical treatment of electron impact ionization (e,2e) of atoms and molecules and, for some cases, very nice agreement between experiment and theory has been achieved. In particular, excellent agreement between theory and experiment and theory has been achieved for ionization of hydrogen and helium. However, agreement between experiment and theory is not nearly as good for ionization of larger atoms and molecules. In the first part of this dissertation, different theoretical approaches will be employed to study the triply differential cross section (TDCS) for low and intermediate energy electron-impact ionization of Neon and Argon for different orbital states. There is a very recent interest in studying ionization of Laser aligned atoms in order to get a better understanding about electron impact ionization of molecules. In the next part of this dissertation, results will be presented for electron-impact ionization of three laser aligned atoms, Mg, Ca, and Na. The comparison between the theory and experiment showed that our three body distorted wave (3DW) model gave excellent agreement with experiment in the scattering plane but very poor agreement perpendicular to the scattering plane. An explanation for this poor agreement out of the scattering plane has been provided by comparing our theoretical results with those of the time depended close coupling (TDCC) model and this explanation is also provided in this dissertation. Recently, significant attention has been directed towards obtaining a better under-standing of electron-impact ionization of molecules which are significantly more challenging than atoms. In the last part of this dissertation, results will be presented for electron-impact ionization of three different molecules (N2 , H2O, and CH4) which have been studied comprehensively using different theoretical approximations for different types of geometries. The published papers in section two contain a detailed analysis and discussion for each of these topics.

Hot-atom versus Eley-Rideal dynamics in hydrogen recombination on Ni(100). I. The single-adsorbate case.

PubMed

Martinazzo, R; Assoni, S; Marinoni, G; Tantardini, G F

2004-05-08

We compare the efficiency of the Eley-Rideal (ER) reaction with the formation of hot-atom (HA) species in the simplest case, i.e., the scattering of a projectile off a single adsorbate, considering the Hydrogen and Hydrogen-on-Ni(100) system. We use classical mechanics and the accurate embedded diatomics-in-molecules potential to study the collision system over a wide range of collision energies (0.10-1.50 eV), both with a rigid and a nonrigid Ni substrate and for impact on the occupied and neighboring empty cells. In the rigid model metastable and truly bound hot-atoms occur and we find that the cross section for the formation of bound hot-atoms is considerably higher than that for the ER reaction over the whole range of collision energies examined. Metastable hot-atoms form because of the inefficient energy transfer to the adsorbate and have lifetimes of the order 0.1-0.7 ps, depending on the collision energy. When considering the effects of lattice vibrations we find, on average, a consistent energy transfer to the substrate, say 0.1-0.2 eV, which forced us to devise a two-step dynamical model to get rid of the problems associated with the use of periodic boundary conditions. Results for long-lived HA formation due to scattering on the occupied cell at a surface temperature of 120 K agree well with those of the rigid model, suggesting that in the above process the substrate plays only a secondary role and further calculations at surface temperatures of 50 and 300 K are in line with these findings. However, considerably high cross sections for formation of long-lived hot-atoms result also from scattering off the neighboring cells where the energy transfer to the lattice cannot be neglected. Metastable hot-atoms are reduced in number and have usually lifetimes shorter than those of the rigid-model, say less than 0.3 ps. In addition, ER cross sections are only slightly affected by the lattice motion and show a little temperature dependence. Finally, we find also that absorption and reflection strongly depend on the correct consideration of lattice vibrations and the occurrence of trapping. (c) 2004 American Institute of Physics.

Surface Electrochemistry of Metals

DTIC Science & Technology

1993-04-30

maxima along the 12 directions of open channels .vhich are also the interatomic directions). Elastic scattering angular distributions always contain... scatterer geometric relationships for such samples. Distributions from ordered atomic bilayers reveal that the Auger signal from the underlayer is attenuated...are developing a theoretical model and computational code which include both elastic scattering and inhomogeneous inelastic scattering . We seek

Using an atom interferometer to take the Gedanken out of Feynman's Gedankenexperiment

NASA Astrophysics Data System (ADS)

Pritchard, David E.; Hammond, Troy D.; Lenef, Alan; Rubenstein, Richard A.; Smith, Edward T.; Chapman, Michael S.; Schmiedmayer, Jörg

1997-01-01

We give a description of two experiments performed in an atom interferometer at MIT. By scattering a single photon off of the atom as it passes through the interferometer, we perform a version of a classic gedankenexperiment, a demonstration of a Feynman light microscope. As path information about the atom is gained, contrast in the atom fringes (coherence) is lost. The lost coherence is then recovered by observing only atoms which scatter photons into a particular final direction. This paper reflects the main emphasis of D. E. Pritchard's talk at the RIS meeting. Information about other topics covered in that talk, as well as a review of all of the published work performed with the MIT atom/molecule interferometer, is available on the world wide web at http://coffee.mit.edu/.

Carrier Injection and Scattering in Atomically Thin Chalcogenides

NASA Astrophysics Data System (ADS)

Li, Song-Lin; Tsukagoshi, Kazuhito

2015-12-01

Atomically thin two-dimensional chalcogenides such as MoS2 monolayers are structurally ideal channel materials for the ultimate atomic electronics. However, a heavy thickness dependence of electrical performance is shown in these ultrathin materials, and the device performance normally degrades while exhibiting a low carrier mobility as compared with corresponding bulks, constituting a main hurdle for application in electronics. In this brief review, we summarize our recent work on electrode/channel contacts and carrier scattering mechanisms to address the origins of this adverse thickness dependence. Extrinsically, the Schottky barrier height increases at the electrode/channel contact area in thin channels owing to bandgap expansion caused by quantum confinement, which hinders carrier injection and degrades device performance. Intrinsically, thin channels tend to suffer from intensified Coulomb impurity scattering, resulting from the reduced interaction distance between interfacial impurities and channel carriers. Both factors are responsible for the adverse dependence of carrier mobility on channel thickness in two-dimensional semiconductors.

Pair distribution function analysis applied to decahedral gold nanoparticles

NASA Astrophysics Data System (ADS)

Nakotte, H.; Silkwood, C.; Page, K.; Wang, H.-W.; Olds, D.; Kiefer, B.; Manna, S.; Karpov, D.; Fohtung, E.; Fullerton, E. E.

2017-11-01

The five-fold symmetry of face-centered cubic (fcc) derived nanoparticles is inconsistent with the translational symmetry of a Bravais lattice and generally explained by multiple twinning of a tetrahedral subunit about a (joint) symmetry axis, with or without structural modification to the fcc motif. Unlike in bulk materials, five-fold twinning in cubic nanoparticles is common and strongly affects their structural, chemical, and electronic properties. To test and verify theoretical approaches, it is therefore pertinent that the local structural features of such materials can be fully characterized. The small size of nanoparticles severely limits the application of traditional analysis techniques, such as Bragg diffraction. A complete description of the atomic arrangement in nanoparticles therefore requires a departure from the concept of translational symmetry, and prevents fully evaluating all the structural features experimentally. We describe how recent advances in instrumentation, together with the increasing power of computing, are shaping the development of alternative analysis methods of scattering data for nanostructures. We present the application of Debye scattering and pair distribution function (PDF) analysis towards modeling of the total scattering data for the example of decahedral gold nanoparticles. PDF measurements provide a statistical description of the pair correlations of atoms within a material, allowing one to evaluate the probability of finding two atoms within a given distance. We explored the sensitivity of existing synchrotron x-ray PDF instruments for distinguishing four different simple models for our gold nanoparticles: a multiply twinned fcc decahedron with either a single gap or multiple distributed gaps, a relaxed body-centered orthorhombic (bco) decahedron, and a hybrid decahedron. The data simulations of the models were then compared with experimental data from synchrotron x-ray total scattering. We present our experimentally derived atomistic models of the gold nanoparticles, with surprising results and a perspective on remaining challenges. Our findings provide evidence for the suitability of PDF analysis in the characterization of other nanosized particles that may have commercial applications.

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.

Atomic Structure of Au 329(SR) 84 Faradaurate Plasmonic Nanomolecules

DOE PAGES

Kumara, Chanaka; Zuo, Xiaobing; Ilavsky, Jan; ...

2015-04-03

To design novel nanomaterials, it is important to precisely control the composition, determine the atomic structure, and manipulate the structure to tune the materials property. Here we present a comprehensive characterization of the material whose composition is Au 329(SR) 84 precisely, therefore referred to as a nanomolecule. The size homogeneity was shown by electron microscopy, solution X-ray scattering, and mass spectrometry. We proposed its atomic structure to contain the Au 260 core using experiments and modeling of a total-scattering-based atomic-pair distribution functional analysis. HAADF-STEM images shows fcc-like 2.0 ± 0.1 nm diameter nanomolecules.

Heralded entangling quantum gate via cavity-assisted photon scattering

NASA Astrophysics Data System (ADS)

Borges, Halyne S.; Rossatto, Daniel Z.; Luiz, Fabrício S.; Villas-Boas, Celso J.

2018-01-01

We theoretically investigate the generation of heralded entanglement between two identical atoms via cavity-assisted photon scattering in two different configurations, namely, either both atoms confined in the same cavity or trapped into locally separated ones. Our protocols are given by a very simple and elegant single-step process, the key mechanism of which is a controlled-phase-flip gate implemented by impinging a single photon on single-sided cavities. In particular, when the atoms are localized in remote cavities, we introduce a single-step parallel quantum circuit instead of the serial process extensively adopted in the literature. We also show that such parallel circuit can be straightforwardly applied to entangle two macroscopic clouds of atoms. Both protocols proposed here predict a high entanglement degree with a success probability close to unity for state-of-the-art parameters. Among other applications, our proposal and its extension to multiple atom-cavity systems step toward a suitable route for quantum networking, in particular for quantum state transfer, quantum teleportation, and nonlocal quantum memory.

On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments

NASA Astrophysics Data System (ADS)

Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri

2015-10-01

The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design. Electronic supplementary information (ESI) available: XRD patterns, TEM and 3D structure modelling methodology. See DOI: 10.1039/c5nr04678e

On the road to metallic nanoparticles by rational design: bridging the gap between atomic-level theoretical modeling and reality by total scattering experiments.

PubMed

Prasai, Binay; Wilson, A R; Wiley, B J; Ren, Y; Petkov, Valeri

2015-11-14

The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au(100-x)Pd(x) (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when "tuned up" against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.

In Situ Three-Dimensional Reciprocal-Space Mapping of Diffuse Scattering Intensity Distribution and Data Analysis for Precursor Phenomenon in Shape-Memory Alloy

NASA Astrophysics Data System (ADS)

Cheng, Tian-Le; Ma, Fengde D.; Zhou, Jie E.; Jennings, Guy; Ren, Yang; Jin, Yongmei M.; Wang, Yu U.

2012-01-01

Diffuse scattering contains rich information on various structural disorders, thus providing a useful means to study the nanoscale structural deviations from the average crystal structures determined by Bragg peak analysis. Extraction of maximal information from diffuse scattering requires concerted efforts in high-quality three-dimensional (3D) data measurement, quantitative data analysis and visualization, theoretical interpretation, and computer simulations. Such an endeavor is undertaken to study the correlated dynamic atomic position fluctuations caused by thermal vibrations (phonons) in precursor state of shape-memory alloys. High-quality 3D diffuse scattering intensity data around representative Bragg peaks are collected by using in situ high-energy synchrotron x-ray diffraction and two-dimensional digital x-ray detector (image plate). Computational algorithms and codes are developed to construct the 3D reciprocal-space map of diffuse scattering intensity distribution from the measured data, which are further visualized and quantitatively analyzed to reveal in situ physical behaviors. Diffuse scattering intensity distribution is explicitly formulated in terms of atomic position fluctuations to interpret the experimental observations and identify the most relevant physical mechanisms, which help set up reduced structural models with minimal parameters to be efficiently determined by computer simulations. Such combined procedures are demonstrated by a study of phonon softening phenomenon in precursor state and premartensitic transformation of Ni-Mn-Ga shape-memory alloy.

Raman-scattered O VI λ1032 and He II λ1025 and Bipolar Outflow in the Symbiotic Star V455 Sco

NASA Astrophysics Data System (ADS)

Heo, Jeong-Eun; Angeloni, Rodolfo; Di Mille, Francesco; Palma, Tali; Chang, Seok-Jun; Hong, Chae-Lin; Lee, Hee-Won

2016-07-01

Raman-scattering by atomic hydrogen is a unique spectroscopic process that may probe the mass transfer and mass loss phenomena in symbiotic stars(SSs). In the optical high- resolution spectra of the S-type SS V455 Sco, we note the presence of two Raman-scattered features, one at around 6825 Å with a triple-peak profile formed from Raman-scattering of O VI λ1032 and the other Raman-scattered He II λ1025 at around 6545 Å. Adopting an accretion flow model with additional contribution from a collimated bipolar outflow, we propose that the blue and central peaks are contributed from the accretion flow and the bipolar flow is responsible for the remaining red peak. With the absence of [N II] λ6548, the Raman-scattered He II λ1025 at around 6545 Å is immersed in the broad Ha wings that appear to be formed by Raman-scattering of far-UV continuum near Lyman series.

Quantum Analogies in the Interaction between Acoustic Waves and Bubble Clouds

NASA Astrophysics Data System (ADS)

Parrales, Miguel A.; Rodriguez-Rodriguez, Javier

2014-11-01

Analogies between quantum mechanical and acoustical propagation phenomena have a great interest in academic research due to their ability to shed light on some complex quantum effects, which are impossible to visualize directly in the macroscopic world. In this talk, we describe a number of these analogies concerning the acoustic behavior of bubble clouds. Firstly, we show that the structure of the collective oscillation modes of a spherical bubble cloud resembles that of the atomic orbitals of a hydrogen atom. Secondly, we present an analogy between some perturbation methods used in quantum-electrodynamics and the computation of the acoustic response of the randomly distributed bubble cloud by considering the contribution to the total scattered pressure of the multiple scattering paths that take place inside the clouds. As an application of this analogy, we obtain the scattering cross-section of a diluted cloud, which remarkably mimics the quantum scattering of an neutron wave when passing through an atomic nucleus. Finally, we numerically reproduce the behavior of an electron in a covalent bond between two hydrogen atoms by simulating the acoustic wave propagation through two neighboring spherical bubble assemblages. Funded by the Spanish Ministry of Economy and Competitiveness through Grants DPI2011-28356-C03-01 and DPI2011-28356-C03-02.

Polarizable atomic multipole X-ray refinement: application to peptide crystals

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

Schnieders, Michael J.; Fenn, Timothy D.; Howard Hughes Medical Institute

2009-09-01

A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussianmore » multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.« less

Generation of entanglement and its decay in a noisy environment

NASA Astrophysics Data System (ADS)

Huang, Jiehui

Entanglement plays a central role in distinguishing quantum mechanics from classical physics. Due to its fantastic properties and many potential applications in quantum information science, entanglement is attracting more and more attention. This thesis focuses on the generation of entanglement and its decay in a noisy environment. In the first experimental scheme to entangle two thermal fields, an atomic ensemble, composed of many identical four-level atoms, is employed. In the first Raman scattering, this atomic ensemble emits write signal photons after the pumping by a weak write pulse, accompanied by the transfer from one lower level to the other for some atoms. Similarly, the atomic ensemble emits read signal photons after the driving by a strong read pulse, and the ensemble turns back to its ground state after the second Raman scattering. The coherence between the two lower atomic levels plays a key role in establishing the quantum correlation between two emission fields, which is verified through the violation of Cauchy-Schwarz inequality. In particular, the controllable time delay between the two emission fields actually means the storage time of photonic information in this system, which sheds light on some potential applications, such as quantum memory. In the second experimental scheme for the generation of spatially separated multiphoton entanglement, two or more identical optical cavities are aligned along a bee-line, and a four-level atom runs through these cavities sequentially. By appropriately adjusting the passage time of the atom in each cavity or the Rabi frequency of the classical pumping laser, a photon can be generated via the interaction between the excited atom and the cavity modes. This adiabatic passage model is an effective method to map atomic coherence to photonic state in cavity QED, thus all photons in different cavities quantum-mechanically correlate with the moving atom. When a final detection is made on this atom, a generalized n-photon GHZ entangled state will be generated with certainty. Environment-induced disentanglement is another important topic in quantum optics. Based on the Peres-Horodecki criterion for separability of bipartite states, we develop the principal minor method for the verification of two-qubit entanglement. Among the fifteen principal minors (seven effective ones) of a given two-qubit state's partial transpose, if the minimum one is negative, the two-qubit state is entangled, otherwise it is separable. By applying this method to a two-qubit system under amplitude and phase dampings, we have derived the necessary and sufficient conditions for the entanglement sudden death of an initially entangled two-qubit state. Keywords: entanglement generation, atomic ensemble, two-qubit, multiphoton entanglement, cavity QED, entanglement sudden death (ESD), amplitude damping, phase damping, principal minor.

Quasi-four-body treatment of charge transfer in the collision of protons with atomic helium: I. Thomas related mechanisms

NASA Astrophysics Data System (ADS)

Safarzade, Zohre; Fathi, Reza; Shojaei Akbarabadi, Farideh; Bolorizadeh, Mohammad A.

2018-04-01

The scattering of a completely bare ion by atoms larger than hydrogen is at least a four-body interaction, and the charge transfer channel involves a two-step process. Amongst the two-step interactions of the high-velocity single charge transfer in an anion-atom collision, there is one whose amplitude demonstrates a peak in the angular distribution of the cross sections. This peak, the so-called Thomas peak, was predicted by Thomas in a two-step interaction, classically, which could also be described through three-body quantum mechanical models. This work discusses a four-body quantum treatment of the charge transfer in ion-atom collisions, where two-step interactions illustrating a Thomas peak are emphasized. In addition, the Pauli exclusion principle is taken into account for the initial and final states as well as the operators. It will be demonstrated that there is a momentum condition for each two-step interaction to occur in a single charge transfer channel, where new classical interactions lead to the Thomas mechanism.

Potential-splitting approach applied to the Temkin-Poet model for electron scattering off the hydrogen atom and the helium ion

NASA Astrophysics Data System (ADS)

Yarevsky, E.; Yakovlev, S. L.; Larson, Å; Elander, N.

2015-06-01

The study of scattering processes in few body systems is a difficult problem especially if long range interactions are involved. In order to solve such problems, we develop here a potential-splitting approach for three-body systems. This approach is based on splitting the reaction potential into a finite range core part and a long range tail part. The solution to the Schrödinger equation for the long range tail Hamiltonian is found analytically, and used as an incoming wave in the three body scattering problem. This reformulation of the scattering problem makes it suitable for treatment by the exterior complex scaling technique in the sense that the problem after the complex dilation is reduced to a boundary value problem with zero boundary conditions. We illustrate the method with calculations on the electron scattering off the hydrogen atom and the positive helium ion in the frame of the Temkin-Poet model.

Charge ordering and scattering pre-peaks in ionic liquids and alcohols.

PubMed

Perera, Aurélien

2017-01-04

The structural properties of ionic liquids and alcohols are viewed under the charge ordering process as a common basis to explain the peculiarity of their radiation scattering properties, namely the presence, or absence, of a scattering pre-peak. Through the analysis of models, it is shown that the presence, or absence, of a radiation scattering pre-peak is principally related to the symmetry breaking, or not, of the global charge order, induced by the peculiarities of the molecular shapes. This symmetry breaking is achieved, in practice, by the emergence of specific types of clusters, which manifests how the global charge order has changed into a local form. Various atom-atom correlations witness the symmetry breaking induced by this re organization, and this is manifested into a pre-peak in the structure factor. This approach explains why associated liquids such as water do not show a scattering pre-peak. It also explains under which conditions core-soft models can mimic associating liquids.

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

PubMed Central

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.

2015-01-01

Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophos­phodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis. PMID:26249347

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

DOE PAGES

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; ...

2015-07-28

Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier'smore » equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. In addition, these methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less

Coherent Radiation in Atomic Systems

NASA Astrophysics Data System (ADS)

Sutherland, Robert Tyler

Over the last century, quantum mechanics has dramatically altered our understanding of light and matter. Impressively, exploring the relationship between the two continues to provide important insights into the physics of many-body systems. In this thesis, we add to this still growing field of study. Specifically, we discuss superradiant line-broadening and cooperative dipole-dipole interactions for cold atom clouds in the linear-optics regime. We then discuss how coherent radiation changes both the photon scattering properties and the excitation distribution of atomic arrays. After that, we explore the nature of superradiance in initially inverted clouds of multi-level atoms. Finally, we explore the physics of clouds with degenerate Zeeman ground states, and show that this creates quantum effects that fundamentally change the photon scattering of atomic ensembles.

Atomic Scattering Factor of the ASTRO-H (Hitomi) SXT Reflector Around the Gold's L Edges

NASA Technical Reports Server (NTRS)

Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Maeda, Yoshitomo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsubishi, Ikuyuki; Saji, Shigetaka

2016-01-01

The atomic scattering factor in the energy range of 11.2 - 15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT) is reported. The large effective area of the SXT makes use of photon spectra above 10 keV viable, unlike most other X-ray satellites with total-reflection mirror optics. Presence of gold's L-edges in the energy band is a major issue, as it complicates the function of the effective area. In order to model the area, the reflectivity measurements in the 11.2 - 15.4 keV band with the energy pitch of 0.4 - 0.7 eV were made in the synchrotron beam-line Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the L-I, II, and III transitions are identified, of which the depths are found to be roughly 60 shallower than those expected from the Henkes atomic scattering factor.

Rydberg Molecules for Ion-Atom Scattering in the Ultracold Regime

NASA Astrophysics Data System (ADS)

Schmid, T.; Veit, C.; Zuber, N.; Löw, R.; Pfau, T.; Tarana, M.; Tomza, M.

2018-04-01

We propose a novel experimental method to extend the investigation of ion-atom collisions from the so far studied cold, essentially classical regime to the ultracold, quantum regime. The key aspect of this method is the use of Rydberg molecules to initialize the ultracold ion-atom scattering event. We exemplify the proposed method with the lithium ion-atom system, for which we present simulations of how the initial Rydberg molecule wave function, freed by photoionization, evolves in the presence of the ion-atom scattering potential. We predict bounds for the ion-atom scattering length from ab initio calculations of the interaction potential. We demonstrate that, in the predicted bounds, the scattering length can be experimentally determined from the velocity of the scattered wave packet in the case of 6Li+ = 6Li and from the molecular ion fraction in the case of 7Li+ - 7Li. The proposed method to utilize Rydberg molecules for ultracold ion-atom scattering, here particularized for the lithium ion-atom system, is readily applicable to other ion-atom systems as well.

Rydberg Molecules for Ion-Atom Scattering in the Ultracold Regime.

PubMed

Schmid, T; Veit, C; Zuber, N; Löw, R; Pfau, T; Tarana, M; Tomza, M

2018-04-13

We propose a novel experimental method to extend the investigation of ion-atom collisions from the so far studied cold, essentially classical regime to the ultracold, quantum regime. The key aspect of this method is the use of Rydberg molecules to initialize the ultracold ion-atom scattering event. We exemplify the proposed method with the lithium ion-atom system, for which we present simulations of how the initial Rydberg molecule wave function, freed by photoionization, evolves in the presence of the ion-atom scattering potential. We predict bounds for the ion-atom scattering length from ab initio calculations of the interaction potential. We demonstrate that, in the predicted bounds, the scattering length can be experimentally determined from the velocity of the scattered wave packet in the case of ^{6}Li^{+}-^{6}Li and from the molecular ion fraction in the case of ^{7}Li^{+}-^{7}Li. The proposed method to utilize Rydberg molecules for ultracold ion-atom scattering, here particularized for the lithium ion-atom system, is readily applicable to other ion-atom systems as well.

Rutherford's Nuclear Model

NASA Astrophysics Data System (ADS)

Heibron, John

2011-04-01

Rutherford's nuclear model originally was a theory of scattering that represented both the incoming alpha particles and their targets as point charges. The assumption that the apha particle, which Rutherford knew to be a doubly ionized helium atom, was a bare nucleus, and the associated assumption that the electronic structure of the atom played no significant role in large-angle scattering, had immediate and profound consequences well beyond the special problem for which Rutherford introduced them. The group around him in Manchester in 1911/12, which included Niels Bohr, Charles Darwin, Georg von Hevesy, and Henry Moseley, worked out some of these consequences. Their elucidation of radioactivity, isotopy, atomic number, and quantization marked an epoch in microphysics. Rutherford's nuclear model was exemplary not only for its fertility and picturability, but also for its radical simplicity. The lecturer will not undertake to answer the baffling question why such simple models work.

Isotropic Inelastic Collisions in a Multiterm Atom with Hyperfine Structure

NASA Astrophysics Data System (ADS)

Belluzzi, Luca; Landi Degl'Innocenti, Egidio; Trujillo Bueno, Javier

2015-10-01

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron-atom interaction is described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D1 and D2 lines is presented.

Spectra of helium clusters with up to six atoms using soft-core potentials

NASA Astrophysics Data System (ADS)

Gattobigio, M.; Kievsky, A.; Viviani, M.

2011-11-01

In this paper, we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with A=2,3,4,5,6 atoms with an interparticle potential which does not present a strong repulsion at short distances. We use an attractive Gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the Aziz and Slaman potential, called LM2M2. In systems with more than two atoms, we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting of the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five, and six helium atoms. We have found that these systems present two bound states, one deep and one shallow, close to the threshold fixed by the energy of the (A-1)-atom system. Universal relations between the energies of the excited state of the A-atom system and the ground-state energy of the (A-1)-atom system are extracted, as well as the ratio between the ground state of the A-atom system and the ground-state energy of the trimer.

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.

Observation of two-beam collective scattering phenomena in a Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Dimitrova, Ivana; Lunden, William; Amato-Grill, Jesse; Jepsen, Niklas; Yu, Yichao; Messer, Michael; Rigaldo, Thomas; Puentes, Graciana; Weld, David; Ketterle, Wolfgang

2017-11-01

Different regimes of collective light scattering are observed when an elongated Bose-Einstein condensate is pumped by two noninterfering beams counterpropagating along its long axis. In the limit of small Rayleigh scattering rates, the presence of a second pump beam suppresses superradiance, whereas at large Rayleigh scattering rates it lowers the effective threshold power for collective light scattering. In the latter regime, the quench dynamics of the two-beam system are oscillatory, compared to monotonic in the single-beam case. In addition, the dependence on power, detuning, and atom number is explored. The observed features of the two-beam system qualitatively agree with the recent theoretical prediction of a supersolid crystalline phase of light and matter at large Rayleigh scattering rates.

Glauber exchange amplitudes. [electron scattering from H atoms

NASA Technical Reports Server (NTRS)

Madan, R. N.

1975-01-01

The extrapolation method of Ochkur, valid for intermediate energies (about 50 eV), is applied to the exchange form of the Glauber amplitudes. In the case of elastic scattering of electrons from hydrogen atoms at 54.4 Ev the 'post' and 'prior' forms of the exchange amplitude are equivalent, whereas for the case of inelastic scattering there is a minute discrepancy between the two forms of the amplitude. The results are compared with the close-coupling calculation. The investigation is expected to be useful for optically forbidden exchange-allowed transitions due to electron impact at intermediate energies.

Herbert P. Broida Prize Talk: A single Rydberg electron in a Bose-Einstein condensate: from two to few to many-body physics

NASA Astrophysics Data System (ADS)

Pfau, Tilman

2017-04-01

Modern quantum scattering theory was developed in the context of Rydberg spectroscopy in 1934 by Enrico Fermi. He showed that for slow electrons the scattering from polarizable atoms via a 1/r4 potential is purely s-wave and can be described by a Fermi pseudopotential and a scattering length. To study this interaction Rydberg electrons are well suited as they are slow and trapped by the charged nucleus. In a high pressure discharge Amaldi and Segre, observed a line shift proportional to the scattering length. At ultracold temperatures one can ask the opposite question: What does a Rydberg electron do to the neutral atom sitting in the electronic orbit? We found that one, two or many ground state atoms can be trapped in the mean-field potential created by the Rydberg electron, leading to so called ultra-long range Rydberg molecules. I will explain this novel molecular binding mechanism and the properties of these exotic molecules. At higher Rydberg states the spatial extent of the Rydberg electron orbit is increasing. For principal quantum numbers n in the range of 100-200 up to several ten thousand ultracold ground state atoms can be located inside one Rydberg atom, When we excite a single Rydberg electron in a Bose-Einstein Condensate, the orbital size of which becomes comparable to the size of the BEC we observe the coupling between the electron and phonons in the BEC.

Scattered Atomic Oxygen Effects on Spacecraft Materials

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K. R.; deGroh, Kim K.; Demko, Rikako

2003-01-01

Low Earth orbital (LEO) atomic oxygen cannot only erode the external surfaces of polymers on spacecraft, but can cause degradation of surfaces internal to components on the spacecraft where openings to the space environment exist. Although atomic oxygen attack on internal or interior surfaces may not have direct exposure to the LEO atomic oxygen flux scattered impingement can have serious degradation effects where sensitive interior surfaces are present. The effects of atomic oxygen erosion of polymer interior to an aperture on a spacecraft is simulated using Monte Carlo computational techniques. A 2-dimensional model is used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of distance into a parallel walled cavity. The degree of erosion re1ative is compared between the various interior locations and the external surface of a LEO spacecraft.

POLARIZED SCATTERING OF LIGHT FOR ARBITRARY MAGNETIC FIELDS WITH LEVEL-CROSSINGS FROM THE COMBINATION OF HYPERFINE AND FINE STRUCTURE SPLITTINGS

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

Sowmya, K.; Nagendra, K. N.; Sampoorna, M.

2015-12-01

Interference between magnetic substates of the hyperfine structure states belonging to different fine structure states of the same term influences the polarization for some of the diagnostically important lines of the Sun's spectrum, like the sodium and lithium doublets. The polarization signatures of this combined interference contain information on the properties of the solar magnetic fields. Motivated by this, in the present paper, we study the problem of polarized scattering on a two-term atom with hyperfine structure by accounting for the partial redistribution in the photon frequencies arising due to the Doppler motions of the atoms. We consider the scatteringmore » atoms to be under the influence of a magnetic field of arbitrary strength and develop a formalism based on the Kramers–Heisenberg approach to calculate the scattering cross section for this process. We explore the rich polarization effects that arise from various level-crossings in the Paschen–Back regime in a single scattering case using the lithium atomic system as a concrete example that is relevant to the Sun.« less

Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles

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

Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.

2015-07-28

A method of simulating X-ray diffuse scattering from multi-model PDB files is presented. Despite similar agreement with Bragg data, different translation–libration–screw refinement strategies produce unique diffuse intensity patterns. Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling andmore » validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier’s equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls-as-xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less

Structural studies of RNA-protein complexes: A hybrid approach involving hydrodynamics, scattering, and computational methods.

PubMed

Patel, Trushar R; Chojnowski, Grzegorz; Astha; Koul, Amit; McKenna, Sean A; Bujnicki, Janusz M

2017-04-15

The diverse functional cellular roles played by ribonucleic acids (RNA) have emphasized the need to develop rapid and accurate methodologies to elucidate the relationship between the structure and function of RNA. Structural biology tools such as X-ray crystallography and Nuclear Magnetic Resonance are highly useful methods to obtain atomic-level resolution models of macromolecules. However, both methods have sample, time, and technical limitations that prevent their application to a number of macromolecules of interest. An emerging alternative to high-resolution structural techniques is to employ a hybrid approach that combines low-resolution shape information about macromolecules and their complexes from experimental hydrodynamic (e.g. analytical ultracentrifugation) and solution scattering measurements (e.g., solution X-ray or neutron scattering), with computational modeling to obtain atomic-level models. While promising, scattering methods rely on aggregation-free, monodispersed preparations and therefore the careful development of a quality control pipeline is fundamental to an unbiased and reliable structural determination. This review article describes hydrodynamic techniques that are highly valuable for homogeneity studies, scattering techniques useful to study the low-resolution shape, and strategies for computational modeling to obtain high-resolution 3D structural models of RNAs, proteins, and RNA-protein complexes. Copyright © 2016 The Author(s). Published by Elsevier Inc. All rights reserved.

Resonant scattering as a sensitive diagnostic of current collisional plasma models

NASA Astrophysics Data System (ADS)

Ogorzalek, Anna; Zhuravleva, Irina; Allen, Steven W.; Pinto, Ciro; Werner, Norbert; Mantz, Adam; Canning, Rebecca; Fabian, Andrew C.; Kaastra, Jelle S.; de Plaa, Jelle

2017-08-01

Resonant scattering is a subtle process that suppresses fluxes of some of the brightest optically thick X-ray emission lines produced by collisional plasmas in galaxy clusters and massive early-type galaxies. The amplitude of the effect depends on the turbulent structure of the hot gas, making it a sensitive velocity probe. It is therefore crucial to properly model this effect in order to correctly interpret high resolution X-ray spectra. Our measurements of resonant scattering with XMM-Newton Reflection Grating Spectrometer in giant elliptical galaxies and with Hitomi in the center of Perseus Cluster show that the potentially rich inference from this effect is limited by the uncertainties in the atomic data underlying plasma codes such as APEC and SPEX. Typically, the effect is of the order of 10-20%, while the discrepancy between the two codes is of similar order or even higher. Precise knowledge of the emissivity and oscillator strengths of lines emitted by Fe XVII and Fe XXV, as well as their respective uncertainties propagated through plasma codes are key to understanding gas dynamics and microphysics in giant galaxies and cluster ICM, respectively. This is especially crucial for massive ellipticals, where sub-eV resolution would be needed to measure line broadening precisely, making resonant scattering an important velocity diagnostic in these systems for the foreseeable future. In this poster, I will summarize current status of resonant scattering measurements and show how they depend on the assumed atomic data. I will also discuss which improvements are essential to maximize scientific inference from future high resolution X-ray spectra.

Scattering of an electronic wave packet by a one-dimensional electron-phonon-coupled structure

NASA Astrophysics Data System (ADS)

Brockt, C.; Jeckelmann, E.

2017-02-01

We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic leads. The electron-phonon-coupled structure is represented by the Holstein model. We observe permanent energy transfer from the electron to the phonon system (dissipation), transient self-trapping of the electron in the electron-phonon-coupled structure (due to polaron formation and multiple reflections at the structure edges), and transmission resonances that depend strongly on the strength of the electron-phonon coupling and the adiabaticity ratio. A recently developed TEBD algorithm, optimized for bosonic degrees of freedom, is used to simulate the quantum dynamics of a wave packet launched against the electron-phonon-coupled structure. Exact results are calculated for a single electron-phonon site using scattering theory and analytical approximations are obtained for limiting cases.

Holographic method for site-resolved detection of a 2D array of ultracold atoms

NASA Astrophysics Data System (ADS)

Hoffmann, Daniel Kai; Deissler, Benjamin; Limmer, Wolfgang; Hecker Denschlag, Johannes

2016-08-01

We propose a novel approach to site-resolved detection of a 2D gas of ultracold atoms in an optical lattice. A near-resonant laser beam is coherently scattered by the atomic array, and after passing a lens its interference pattern is holographically recorded by superimposing it with a reference laser beam on a CCD chip. Fourier transformation of the recorded intensity pattern reconstructs the atomic distribution in the lattice with single-site resolution. The holographic detection method requires only about two hundred scattered photons per atom in order to achieve a high reconstruction fidelity of 99.9 %. Therefore, additional cooling during detection might not be necessary even for light atomic elements such as lithium. Furthermore, first investigations suggest that small aberrations of the lens can be post-corrected in imaging processing.

Reversible monolayer-to-crystalline phase transition in amphiphilic silsesquioxane at the air-water interface

DOE PAGES

Banerjee, R.; Sanyal, M. K.; Bera, M. K.; ...

2015-02-17

We report on the counter intuitive reversible crystallisation of two-dimensional monolayer of Trisilanolisobutyl Polyhedral Oligomeric SilSesquioxane (TBPOSS) on water surface using synchrotron x-ray scattering measurements. Amphiphilic TBPOSS form rugged monolayers and Grazing Incidence X-ray Scattering (GIXS) measurements reveal that the in-plane inter-particle correlation peaks, characteristic of two-dimensional system, observed before transition is replaced by intense localized spots after transition. The measured x-ray scattering data of the non-equilibrium crystalline phase on the air-water interface could be explained with a model that assumes periodic stacking of the TBPOSS dimers. These crystalline stacking relaxes upon decompression and the TBPOSS layer retains its initialmore » monolayer state. The existence of these crystals in compressed phase is confirmed by atomic force microscopy measurements by lifting the materials on a solid substrate.« less

Raman Scattered He II 4332 and Photoionization Model in the Symbiotic Star V1016 Cygni

NASA Astrophysics Data System (ADS)

Lee, H.-W.; Heo, J.-E.; Lee, B.-C.

2014-08-01

Symbiotic stars are wide binary systems of a white dwarf and a mass losing giant. They exhibit unique Raman scattered features as a result of inelastic scattering of far UV line photons by atomic hydrogen. Co-existence of a far UV He II emission region and a thick H I region in symbiotic stars is necessary for the formation of Raman-scattered features blueward of hydrogen Balmer emission lines. Being a single electron atom, He II has the same atomic structure as the hydrogen atom and hence emits far UV emission lines that are slightly blueward of hydrogen Lyman lines. These far UV He II emission lines can be Raman scattered to appear blueward of hydrogen Balmer lines. In particular, the symbiotic star V1016 Cyg is found to exhibit Raman scattered He II 4332 feature in the BOES high resolution spectrum. Our profile fitting of Raman scattered He II 4332 is consistent with the mass loss geometry proposed by Jung & Lee (2004). We use the photoionization code ‘ CLOUDY' to estimate the far UV He II emission lines and make comparisons with the observed Raman scattered He II 4332 blueward of Hγ in the high resolution echelle V1016 Cyg. The emission nebula is assumed to be of uniform density of 108 cm-3 that is illuminated by a black body characterized by its temperature and total luminosity. With our comparisons we conclude that the Raman scattered He II features are consistent with the existence of a photoionized nebula by a hot black body source with temperature 7-8× 104 K with a luminosity 1038erg s-1.

Cooperative resonances in light scattering from two-dimensional atomic arrays

NASA Astrophysics Data System (ADS)

Shahmoon, Ephraim; Wild, Dominik; Lukin, Mikhail; Yelin, Susanne

2017-04-01

We consider light scattering off a two-dimensional (2D) dipolar array and show how it can be tailored by properly choosing the lattice constant of the order of the incident wavelength. In particular, we demonstrate that such arrays can shape the emission pattern from an individual quantum emitter into a well-defined, collimated beam, and operate as a nearly perfect mirror for a wide range of incident angles and frequencies. These results can be understood in terms of the cooperative resonances of the surface modes supported by the 2D array. Experimental realizations are discussed, using ultracold arrays of trapped atoms and excitons in 2D semiconductor materials, as well as potential applications ranging from atomically thin metasurfaces to single photon nonlinear optics and nanomechanics. We acknowledge the financial support of the NSF and the MIT-Harvard Center for Ultracold Atoms.

PHYSICAL EFFECTS OCCURRING DURING GENERATION AND AMPLIFICATION OF LASER RADIATION: Self-induced resonance under conditions of radiative equilibrium of quasienergy states in a three-level system

NASA Astrophysics Data System (ADS)

Sarkisyan, M. A.

1989-02-01

An analysis is made of the interaction of a three-level "cascade" atomic system with a resonant laser field. An investigation is made of the dynamics of the populations of the quasienergy states and of the atomic levels over times greater than the spontaneous transition times. In the steady-state regime the distribution of atoms over various quasienergy states is obtained under two-photon resonance conditions and for the case when all the resonances are strong. It is found that a suitable selection of the interaction parameters can establish an inversion between the quasienergy states and also due to atomic transitions. The total probability of spontaneous scattering is calculated. It is shown that, under two-photon resonance conditions, the scattering intensity increases sharply due to a self-induced resonance.

Lyman-alpha observations of Comet West /1975n/

NASA Technical Reports Server (NTRS)

Opal, C. B.; Carruthers, G. R.

1977-01-01

The rate of hydrogen production of Comet West is studied through rocket observation of solar Lyman-alpha radiation resonantly scattered by the escaping hydrogen atoms. Two sets of Lyman-alpha exposure sequences are used to obtain computer-smoothed brightness contour (isophote) maps covering a density range of 100:1. A simple radial outflow model is applied to the contour maps to determine the rate of hydrogen production (3.2 by 10 to the 30th power atoms/sec.) Discrepancies between the observed shape of the outer isophotes and predicted models may be explained by optical depth effects, or by the presence of small pieces of the comet's nucleus distributed along the orbit. Hydrogen, carbon, and oxygen production for Comet West and Comet Kohoutek are compared; differences may be accounted for by variations in the composition or evolution of the two comets.

Microscopic modeling of gas-surface scattering. I. A combined molecular dynamics-rate equation approach

NASA Astrophysics Data System (ADS)

Filinov, A.; Bonitz, M.; Loffhagen, D.

2018-06-01

A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom fractions that are either adsorbed or scattered into the continuum is investigated in detail. We demonstrate that for this description one has to consider trapped, quasi-trapped and scattering states, and present an energetic definition of these states. The rate equations contain the transition probabilities between the states. We demonstrate how these rate equations can be derived from kinetic theory. Moreover, we present a rigorous way to determine the transition probabilities from a microscopic analysis of the particle trajectories generated by MD simulations. Once the system reaches quasi-equilibrium, the rates converge to stationary values, and the subsequent thermal adsorption/desorption dynamics is completely described by the rate equations without the need to perform further time-consuming MD simulations. As a proof of concept of our approach, MD simulations for argon atoms interacting with a platinum (111) surface are presented. A detailed deterministic trajectory analysis is performed, and the transition rates are constructed. The dependence of the rates on the incidence conditions and the lattice temperature is analyzed. Based on this example, we analyze the time scale of the gas-surface system to approach the quasi-stationary state. The MD-RE model has great relevance for the plasma-surface modeling as it makes an extension of accurate simulations to long, experimentally relevant time scales possible. Its application to the computation of atomic sticking probabilities is given in the second part (paper II).

On macromolecular refinement at subatomic resolution with interatomic scatterers

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

Afonine, Pavel V., E-mail: pafonine@lbl.gov; Grosse-Kunstleve, Ralf W.; Adams, Paul D.

2007-11-01

Modelling deformation electron density using interatomic scatters is simpler than multipolar methods, produces comparable results at subatomic resolution and can easily be applied to macromolecules. A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8–1.0 Å, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented bymore » additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.« less

Observation of antiferromagnetic correlations in the Fermi-Hubbard model

NASA Astrophysics Data System (ADS)

Hart, R. A.; Duarte, P. M.; Yang, T. L.; Liu, X.; Hulet, R. G.; Paiva, T. C. L.; Huse, D.; Scalettar, R. T.; Trivedi, N.

2014-05-01

The physics of high temperature superconductors is not well understood, although it is known that the undoped parent compounds of many of them are antiferromagnetic (AF) insulators. The Fermi-Hubbard model at half filling (one atom per lattice site) is known to exhibit a phase transition to an antiferromagnetic insulator at a low temperature. We realize the Fermi-Hubbard model by loading ultracold 6Li atoms into a three-dimensional red-detuned optical lattice. We have compensated the confining potential of the lattice with blue-detuned laser beams in order to evaporatively cool the atoms. We have cooled sufficiently to observe AF correlations using spin-sensitive Bragg scattering of near-resonant light. Comparison with Quantum Monte Carlo (QMC) calculations indicates that the temperature is between 2-3 TN, where short-range correlations begin to develop. Bragg scattering combined with QMC provides sensitive thermometry in a previously unexplored regime. Supported by NSF, ONR, DARPA, and the Welch Foundation.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering.

PubMed

Wall, Michael E

2018-03-01

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structure to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

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

Wall, Michael E.

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Internal protein motions in molecular-dynamics simulations of Bragg and diffuse X-ray scattering

DOE PAGES

Wall, Michael E.

2018-01-25

Molecular-dynamics (MD) simulations of Bragg and diffuse X-ray scattering provide a means of obtaining experimentally validated models of protein conformational ensembles. This paper shows that compared with a single periodic unit-cell model, the accuracy of simulating diffuse scattering is increased when the crystal is modeled as a periodic supercell consisting of a 2 × 2 × 2 layout of eight unit cells. The MD simulations capture the general dependence of correlations on the separation of atoms. There is substantial agreement between the simulated Bragg reflections and the crystal structure; there are local deviations, however, indicating both the limitation of using a single structuremore » to model disordered regions of the protein and local deviations of the average structure away from the crystal structure. Although it was anticipated that a simulation of longer duration might be required to achieve maximal agreement of the diffuse scattering calculation with the data using the supercell model, only a microsecond is required, the same as for the unit cell. Rigid protein motions only account for a minority fraction of the variation in atom positions from the simulation. The results indicate that protein crystal dynamics may be dominated by internal motions rather than packing interactions, and that MD simulations can be combined with Bragg and diffuse X-ray scattering to model the protein conformational ensemble.« less

Cold Rydberg molecules

NASA Astrophysics Data System (ADS)

Raithel, Georg

2017-04-01

Cold atomic systems have opened new frontiers in atomic and molecular physics, including several types of Rydberg molecules. Three types will be reviewed. Long-range Rydberg-ground molecules, first predicted in and observed in, are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules. A classification into Hund's cases will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction of neutral Rydberg-Rydberg molecules is dipole-dipole, while for ionic Rydberg molecules it is dipole-monopole. Higher-order terms are discussed. FUNDING: NSF (PHY-1506093), NNSF of China (61475123).

Elastic scattering of X-rays and gamma rays by 2S electrons in ions and neutral atoms

NASA Astrophysics Data System (ADS)

Costescu, A.; Spânulescu, S.; Stoica, C.

2012-08-01

The nonrelativistic limit of Rayleigh scattering amplitude on 2s electrons of neutral and partially ionized atoms is obtained by making use of the Green Function method. The result takes into consideration the retardation, relativistic kinematics and screening effects. The spurious singularities introduced by the retardation in a nonrelativistic approach are cancelled by the relativistic kinematics. For neutral and partially ionized atoms, a screening model is considered with an effective charge obtained by fitting the Hartree-Fock charge distribution with pure Coulombian wave functions corresponding to a central potential of a nucleus with Zeff as the atomic number. The total cross section of the photoeffect on the 2s electrons is also calculated from the imaginary part of the forward scattering amplitude by means of the optical theorem. The numerical results obtained are in a good agreement (10%) with the ones obtained by Kissell for the Rayleigh amplitude and by Scofield for the Photoeffect total cross section on the 2s electrons, for atoms with atomic number 18 ≤ Z ≤ 92 and photon energies ω≤αZm. (α=1/137,... is the fine structure constant, m is the electron mass).

Materials characterisation by angle-resolved scanning transmission electron microscopy.

PubMed

Müller-Caspary, Knut; Oppermann, Oliver; Grieb, Tim; Krause, Florian F; Rosenauer, Andreas; Schowalter, Marco; Mehrtens, Thorsten; Beyer, Andreas; Volz, Kerstin; Potapov, Pavel

2016-11-16

Solid-state properties such as strain or chemical composition often leave characteristic fingerprints in the angular dependence of electron scattering. Scanning transmission electron microscopy (STEM) is dedicated to probe scattered intensity with atomic resolution, but it drastically lacks angular resolution. Here we report both a setup to exploit the explicit angular dependence of scattered intensity and applications of angle-resolved STEM to semiconductor nanostructures. Our method is applied to measure nitrogen content and specimen thickness in a GaN x As 1-x layer independently at atomic resolution by evaluating two dedicated angular intervals. We demonstrate contrast formation due to strain and composition in a Si- based metal-oxide semiconductor field effect transistor (MOSFET) with Ge x Si 1-x stressors as a function of the angles used for imaging. To shed light on the validity of current theoretical approaches this data is compared with theory, namely the Rutherford approach and contemporary multislice simulations. Inconsistency is found for the Rutherford model in the whole angular range of 16-255 mrad. Contrary, the multislice simulations are applicable for angles larger than 35 mrad whereas a significant mismatch is observed at lower angles. This limitation of established simulations is discussed particularly on the basis of inelastic scattering.

β-connectin studies by small-angle x-ray scattering and single-molecule force spectroscopy by atomic force microscopy

NASA Astrophysics Data System (ADS)

Marchetti, S.; Sbrana, F.; Toscano, A.; Fratini, E.; Carlà, M.; Vassalli, M.; Tiribilli, B.; Pacini, A.; Gambi, C. M. C.

2011-05-01

The three-dimensional structure and the mechanical properties of a β-connectin fragment from human cardiac muscle, belonging to the I band, from I27 to I34, were investigated by small-angle x-ray scattering (SAXS) and single-molecule force spectroscopy (SMFS). This molecule presents an entropic elasticity behavior, associated to globular domain unfolding, that has been widely studied in the last 10 years. In addition, atomic force microscopy based SMFS experiments suggest that this molecule has an additional elastic regime, for low forces, probably associated to tertiary structure remodeling. From a structural point of view, this behavior is a mark of the fact that the eight domains in the I27-I34 fragment are not independent and they organize in solution, assuming a well-defined three-dimensional structure. This hypothesis has been confirmed by SAXS scattering, both on a diluted and a concentrated sample. Two different models were used to fit the SAXS curves: one assuming a globular shape and one corresponding to an elongated conformation, both coupled with a Coulomb repulsion potential to take into account the protein-protein interaction. Due to the predominance of the structure factor, the effective shape of the protein in solution could not be clearly disclosed. By performing SMFS by atomic force microscopy, mechanical unfolding properties were investigated. Typical sawtooth profiles were obtained and the rupture force of each unfolding domain was estimated. By fitting a wormlike chain model to each peak of the sawtooth profile, the entropic elasticity of octamer was described.

Hyperfine state entanglement of spinor BEC and scattering atom

NASA Astrophysics Data System (ADS)

Li, Zhibing; Bao, Chengguang; Zheng, Wei

2018-05-01

Condensate of spin-1 atoms frozen in a unique spatial mode may possess large internal degrees of freedom. The scattering amplitudes of polarized cold atoms scattered by the condensate are obtained with the method of fractional parentage coefficients that treats the spin degrees of freedom rigorously. Channels with scattering cross sections enhanced by the square of the atom number of the condensate are found. Entanglement between the condensate and the propagating atom can be established by scattering. Entanglement entropy is analytically obtained for arbitrary initial states. Our results also give a hint for the establishment of quantum thermal ensembles in the hyperfine space of spin states.

Quantum optical tests of complementarity: Quantum eraser and the decoherence time of a local measurement process

NASA Astrophysics Data System (ADS)

Abranyos, Yonatan

1999-10-01

Quantum optical tests of the fundamental principles of quantum mechanics, in particular, complementarity, entanglement and non-locality, are the central themes of this dissertation. A which-path experiment is implemented based on a recent experiment by Eichmann et al. [1] involving two four-level atoms. In the version considered here a continuous Broad Band Excitation field drives the two trapped atoms and, depending on the type of scattering, information about which atom scattered the light is stored in the internal degrees of the atoms. Entanglement of the atoms-photon system is intimately connected to the availability of ``which way'' information. The quantum eraser disentangles the atoms-photon system and consequently ``which way'' information is lost leading to interference. Two different experimental schemes based on the Eichmann et al. experiment are proposed for the implementation of the quantum eraser. The quantum eraser schemes erase the ``which way'' information and interference is observed in the second order correlation function. With a slight modification of the experiment, a scheme that allows to verify recently derived inequalities by Englert [2] in connection with distinguishability and visibility in a two-way interferometer is proposed. These inequalities, in some sense, can be regarded as quantifying the notion of wave-particle duality. The visibility of interference depends on the detected polarization direction of the scattered light, and a reading out of the internal atomic states of one of the two atoms provides for partial ``which way'' information or distinguishability of the two different paths. Finally, the quantum eraser is used to measure the decoherence time of a local measurement process. The experiment proposed is similar to the quantum eraser setup and contains the complete measurement process of system-meter-environment interaction. The decoherence time is quantitatively expressed in the amount of reduction of the visibility in the second order correlation function. In addition, it explores how we can cast the question of quantum coherence of mesoscopic or macroscopic systems with a quantum eraser or in general interference experiments.

Application of the Finite Element Method in Atomic and Molecular Physics

NASA Technical Reports Server (NTRS)

Shertzer, Janine

2007-01-01

The finite element method (FEM) is a numerical algorithm for solving second order differential equations. It has been successfully used to solve many problems in atomic and molecular physics, including bound state and scattering calculations. To illustrate the diversity of the method, we present here details of two applications. First, we calculate the non-adiabatic dipole polarizability of Hi by directly solving the first and second order equations of perturbation theory with FEM. In the second application, we calculate the scattering amplitude for e-H scattering (without partial wave analysis) by reducing the Schrodinger equation to set of integro-differential equations, which are then solved with FEM.

Parameterization of the Van Hove dynamic self-scattering law Ss(Q,omega)

NASA Astrophysics Data System (ADS)

Zetterstrom, P.

In this paper we present a model of the Van Hove dynamic scattering law SME(Q, omega) based on the maximum entropy principle which is developed for the first time. The model is aimed to be used in the calculation of inelastic corrections to neutron diffraction data. The model is constrained by the first and second frequency moments and detailed balance, but can be expanded to an arbitrary number of frequency moments. The second moment can be varied by an effective temperature to account for the kinetic energy of the atoms. The results are compared with a diffusion model of the scattering law. Finally some calculations of the inelastic self-scattering for a time-of-flight diffractometer are presented. From this we show that the inelastic self-scattering is very sensitive to the details of the dynamic scattering law.

Wave-packet continuum-discretization approach to ion-atom collisions including rearrangement: Application to differential ionization in proton-hydrogen scattering

NASA Astrophysics Data System (ADS)

Abdurakhmanov, I. B.; Bailey, J. J.; Kadyrov, A. S.; Bray, I.

2018-03-01

In this work, we develop a wave-packet continuum-discretization approach to ion-atom collisions that includes rearrangement processes. The total scattering wave function is expanded using a two-center basis built from wave-packet pseudostates. The exact three-body Schrödinger equation is converted into coupled-channel differential equations for time-dependent expansion coefficients. In the asymptotic region these time-dependent coefficients represent transition amplitudes for all processes including elastic scattering, excitation, ionization, and electron capture. The wave-packet continuum-discretization approach is ideal for differential ionization studies as it allows one to generate pseudostates with arbitrary energies and distribution. The approach is used to calculate the double differential cross section for ionization in proton collisions with atomic hydrogen. Overall good agreement with experiment is obtained for all considered cases.

Bringing diffuse X-ray scattering into focus

DOE PAGES

Wall, Michael E.; Wolff, Alexander M.; Fraser, James S.

2018-02-16

X-ray crystallography is experiencing a renaissance as a method for probing the protein conformational ensemble. The inherent limitations of Bragg analysis, however, which only reveals the mean structure, have given way to a surge in interest in diffuse scattering, which is caused by structure variations. Diffuse scattering is present in all macromolecular crystallography experiments. Recent studies are shedding light on the origins of diffuse scattering in protein crystallography, and provide clues for leveraging diffuse scattering to model protein motions with atomic detail.

Bringing diffuse X-ray scattering into focus

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

Wall, Michael E.; Wolff, Alexander M.; Fraser, James S.

X-ray crystallography is experiencing a renaissance as a method for probing the protein conformational ensemble. The inherent limitations of Bragg analysis, however, which only reveals the mean structure, have given way to a surge in interest in diffuse scattering, which is caused by structure variations. Diffuse scattering is present in all macromolecular crystallography experiments. Recent studies are shedding light on the origins of diffuse scattering in protein crystallography, and provide clues for leveraging diffuse scattering to model protein motions with atomic detail.

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

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

Pan, Jianjun; Cheng, Xiaolin; Monticelli, Luca

2014-01-01

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of themore » simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.« less

The Momentum Distribution of Liquid ⁴He

DOE PAGES

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

2017-07-24

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

Challenges of sulfur SAD phasing as a routine method in macromolecular crystallography.

PubMed

Doutch, James; Hough, Michael A; Hasnain, S Samar; Strange, Richard W

2012-01-01

The sulfur SAD phasing method allows the determination of protein structures de novo without reference to derivatives such as Se-methionine. The feasibility for routine automated sulfur SAD phasing using a number of current protein crystallography beamlines at several synchrotrons was examined using crystals of trimeric Achromobacter cycloclastes nitrite reductase (AcNiR), which contains a near average proportion of sulfur-containing residues and two Cu atoms per subunit. Experiments using X-ray wavelengths in the range 1.9-2.4 Å show that we are not yet at the level where sulfur SAD is routinely successful for automated structure solution and model building using existing beamlines and current software tools. On the other hand, experiments using the shortest X-ray wavelengths available on existing beamlines could be routinely exploited to solve and produce unbiased structural models using the similarly weak anomalous scattering signals from the intrinsic metal atoms in proteins. The comparison of long-wavelength phasing (the Bijvoet ratio for nine S atoms and two Cu atoms is ~1.25% at ~2 Å) and copper phasing (the Bijvoet ratio for two Cu atoms is 0.81% at ~0.75 Å) for AcNiR suggests that lower data multiplicity than is currently required for success should in general be possible for sulfur phasing if appropriate improvements to beamlines and data collection strategies can be implemented.

Efficient simultaneous reverse Monte Carlo modeling of pair-distribution functions and extended x-ray-absorption fine structure spectra of crystalline disordered materials.

PubMed

Németh, Károly; Chapman, Karena W; Balasubramanian, Mahalingam; Shyam, Badri; Chupas, Peter J; Heald, Steve M; Newville, Matt; Klingler, Robert J; Winans, Randall E; Almer, Jonathan D; Sandi, Giselle; Srajer, George

2012-02-21

An efficient implementation of simultaneous reverse Monte Carlo (RMC) modeling of pair distribution function (PDF) and EXAFS spectra is reported. This implementation is an extension of the technique established by Krayzman et al. [J. Appl. Cryst. 42, 867 (2009)] in the sense that it enables simultaneous real-space fitting of x-ray PDF with accurate treatment of Q-dependence of the scattering cross-sections and EXAFS with multiple photoelectron scattering included. The extension also allows for atom swaps during EXAFS fits thereby enabling modeling the effects of chemical disorder, such as migrating atoms and vacancies. Significant acceleration of EXAFS computation is achieved via discretization of effective path lengths and subsequent reduction of operation counts. The validity and accuracy of the approach is illustrated on small atomic clusters and on 5500-9000 atom models of bcc-Fe and α-Fe(2)O(3). The accuracy gains of combined simultaneous EXAFS and PDF fits are pointed out against PDF-only and EXAFS-only RMC fits. Our modeling approach may be widely used in PDF and EXAFS based investigations of disordered materials. © 2012 American Institute of Physics

Defect propagation in one-, two-, and three-dimensional compounds doped by magnetic atoms

DOE PAGES

Furrer, A.; Podlesnyak, A.; Krämer, K. W.; ...

2014-10-29

Inelastic neutron scattering experiments were performed to study manganese(II) dimer excitations in the diluted one-, two-, and three-dimensional compounds CsMn xMg 1-xBr 3, K 2Mn xZn 1-xF 4, and KMn xZn 1-xF 3 (x≤0.10), respectively. The transitions from the ground-state singlet to the excited triplet, split into a doublet and a singlet due to the single-ion anisotropy, exhibit remarkable fine structures. These unusual features are attributed to local structural inhomogeneities induced by the dopant Mn atoms which act like lattice defects. Statistical models support the theoretically predicted decay of atomic displacements according to 1/r 2, 1/r, and constant (for three-,more » two-, and one-dimensional compounds, respectively) where r denotes the distance of the displaced atoms from the defect. In conclusion, the observed fine structures allow a direct determination of the local exchange interactions J, and the local intradimer distances R can be derived through the linear law dJ/dR.« less

ISOTROPIC INELASTIC COLLISIONS IN A MULTITERM ATOM WITH HYPERFINE STRUCTURE

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

Belluzzi, Luca; Landi Degl’Innocenti, Egidio; Bueno, Javier Trujillo

2015-10-10

A correct modeling of the scattering polarization profiles observed in some spectral lines of diagnostic interest, the sodium doublet being one of the most important examples, requires taking hyperfine structure (HFS) and quantum interference between different J-levels into account. An atomic model suitable for taking these physical ingredients into account is the so-called multiterm atom with HFS. In this work, we introduce and study the transfer and relaxation rates due to isotropic inelastic collisions with electrons, which enter the statistical equilibrium equations (SEE) for the atomic density matrix of this atomic model. Under the hypothesis that the electron–atom interaction ismore » described by a dipolar operator, we provide useful relations between the rates describing the transfer and relaxation of quantum interference between different levels (whose numerical values are in most cases unknown) and the usual rates for the atomic level populations, for which experimental data and/or approximate theoretical expressions are generally available. For the particular case of a two-term atom with HFS, we present an analytical solution of the SEE for the spherical statistical tensors of the upper term, including both radiative and collisional processes, and we derive the expression of the emission coefficient in the four Stokes parameters. Finally, an illustrative application to the Na i D{sub 1} and D{sub 2} lines is presented.« less

Light atom quantum oscillations in UC and US

DOE PAGES

Yiu, Yuen; Aczel, Adam A.; Granroth, Garrett E.; ...

2016-01-19

High energy vibrational scattering in the binary systems UC and US is measured using time-of-flight inelastic neutron scattering. A clear set of well-defined peaks equally separated in energy is observed in UC, corresponding to harmonic oscillations of the light C atoms in a cage of heavy U atoms. The scattering is much weaker in US and only a few oscillator peaks are visible. We show how the difference between the materials can be understood by considering the neutron scattering lengths and masses of the lighter atoms. Monte Carlo ray tracing is used to simulate the scattering, with near quantitative agreementmore » with the data in UC, and some differences with US. The possibility of observing anharmonicity and anisotropy in the potentials of the light atoms is investigated in UC. Lastly, the observed data is well accounted for by considering each light atom as a single atom isotropic quantum harmonic oscillator.« less

On the measurement of Rayleigh scattering by gases at 6328A

NASA Technical Reports Server (NTRS)

SHARDANAND; Gupta, S. K.

1973-01-01

The problem of laboratory measurements of Rayleigh scattering and depolarization ratio for atoms and molecules in the gaseous state is described. It is shown that, if the scattered radiation measurements are made at two angles, the normal depolarization ratio cannot be determined meaningfully. However, from scattering measurements, the Rayleigh scattering cross sections can be determined accurately. The measurements of Raleigh scattering from He, H2, Ar, O2, and N2 for unpolarized radiation at 6328A are reported and compared with similar measurements at 6943 and 1215.7A.

Observation of optically induced feshbach resonances in collisions of cold atoms

PubMed

Fatemi; Jones; Lett

2000-11-20

We have observed optically induced Feshbach resonances in a cold ( <1 mK) sodium vapor. The optical coupling of the ground and excited-state potentials changes the scattering properties of an ultracold gas in much the same way as recently observed magnetically induced Feshbach resonances, but allows for some experimental conveniences associated with using lasers. The scattering properties can be varied by changing either the intensity or the detuning of a laser tuned near a photoassociation transition to a molecular state in the dimer. In principle this method allows the scattering length of any atomic species to be altered. A simple model is used to fit the dispersive resonance line shapes.

Atom-atom entanglement by single-photon detection.

PubMed

Slodička, L; Hétet, G; Röck, N; Schindler, P; Hennrich, M; Blatt, R

2013-02-22

A scheme for entangling distant atoms is realized, as proposed in the seminal paper by [C. Cabrillo et al., Phys. Rev. A 59, 1025 (1999)]. The protocol is based on quantum interference and detection of a single photon scattered from two effectively one meter distant laser cooled and trapped atomic ions. The detection of a single photon heralds entanglement of two internal states of the trapped ions with high rate and with a fidelity limited mostly by atomic motion. Control of the entangled state phase is demonstrated by changing the path length of the single-photon interferometer.

Three-body effects in Casimir-Polder repulsion

NASA Astrophysics Data System (ADS)

Milton, Kimball A.; Abalo, E. K.; Parashar, Prachi; Pourtolami, Nima; Brevik, Iver; Ellingsen, Simen Å.; Buhmann, Stefan Yoshi; Scheel, Stefan

2015-04-01

In this paper we study an archetypical scenario in which repulsive Casimir-Polder forces between an atom or molecule and two macroscopic bodies can be achieved. This is an extension of previous studies of the interaction between a polarizable atom and a wedge, in which repulsion occurs if the atom is sufficiently anisotropic and close enough to the symmetry plane of the wedge. A similar repulsion occurs if such an atom passes a thin cylinder or a wire. An obvious extension is to compute the interaction between such an atom and two facing wedges, which includes as a special case the interaction of an atom with a conducting screen possessing a slit, or between two parallel wires. To this end we further extend the electromagnetic multiple-scattering formalism for three-body interactions. To test this machinery we reinvestigate the interaction of a polarizable atom between two parallel conducting plates. In that case, three-body effects are shown to be small and are dominated by three- and four-scattering terms. The atom-wedge calculation is illustrated by an analogous scalar situation, described in the Appendix. The wedge-wedge-atom geometry is difficult to analyze because this is a scale-free problem. However, it is not so hard to investigate the three-body corrections to the interaction between an anisotropic atom or nanoparticle and a pair of parallel conducting cylinders and show that the three-body effects are very small and do not affect the Casimir-Polder repulsion at large distances between the cylinders. Finally, we consider whether such highly anisotropic atoms needed for repulsion are practically realizable. Since this appears rather difficult to accomplish, it may be more feasible to observe such effects with highly anisotropic nanoparticles.

Modeling the Hydration Layer around Proteins: Applications to Small- and Wide-Angle X-Ray Scattering

PubMed Central

Virtanen, Jouko Juhani; Makowski, Lee; Sosnick, Tobin R.; Freed, Karl F.

2011-01-01

Small-/wide-angle x-ray scattering (SWAXS) experiments can aid in determining the structures of proteins and protein complexes, but success requires accurate computational treatment of solvation. We compare two methods by which to calculate SWAXS patterns. The first approach uses all-atom explicit-solvent molecular dynamics (MD) simulations. The second, far less computationally expensive method involves prediction of the hydration density around a protein using our new HyPred solvation model, which is applied without the need for additional MD simulations. The SWAXS patterns obtained from the HyPred model compare well to both experimental data and the patterns predicted by the MD simulations. Both approaches exhibit advantages over existing methods for analyzing SWAXS data. The close correspondence between calculated and observed SWAXS patterns provides strong experimental support for the description of hydration implicit in the HyPred model. PMID:22004761

Intrinsic to extrinsic phonon lifetime transition in a GaAs-AlAs superlattice.

PubMed

Hofmann, F; Garg, J; Maznev, A A; Jandl, A; Bulsara, M; Fitzgerald, E A; Chen, G; Nelson, K A

2013-07-24

We have measured the lifetimes of two zone-center longitudinal acoustic phonon modes, at 320 and 640 GHz, in a 14 nm GaAs/2 nm AlAs superlattice structure. By comparing measurements at 296 and 79 K we separate the intrinsic contribution to phonon lifetime determined by phonon-phonon scattering from the extrinsic contribution due to defects and interface roughness. At 296 K, the 320 GHz phonon lifetime has approximately equal contributions from intrinsic and extrinsic scattering, whilst at 640 GHz it is dominated by extrinsic effects. These measurements are compared with intrinsic and extrinsic scattering rates in the superlattice obtained from first-principles lattice dynamics calculations. The calculated room-temperature intrinsic lifetime of longitudinal phonons at 320 GHz is in agreement with the experimentally measured value of 0.9 ns. The model correctly predicts the transition from predominantly intrinsic to predominantly extrinsic scattering; however the predicted transition occurs at higher frequencies. Our analysis indicates that the 'interfacial atomic disorder' model is not entirely adequate and that the observed frequency dependence of the extrinsic scattering rate is likely to be determined by a finite correlation length of interface roughness.

Ghost imaging with atoms

NASA Astrophysics Data System (ADS)

Khakimov, R. I.; Henson, B. M.; Shin, D. K.; Hodgman, S. S.; Dall, R. G.; Baldwin, K. G. H.; Truscott, A. G.

2016-12-01

Ghost imaging is a counter-intuitive phenomenon—first realized in quantum optics—that enables the image of a two-dimensional object (mask) to be reconstructed using the spatio-temporal properties of a beam of particles with which it never interacts. Typically, two beams of correlated photons are used: one passes through the mask to a single-pixel (bucket) detector while the spatial profile of the other is measured by a high-resolution (multi-pixel) detector. The second beam never interacts with the mask. Neither detector can reconstruct the mask independently, but temporal cross-correlation between the two beams can be used to recover a ‘ghost’ image. Here we report the realization of ghost imaging using massive particles instead of photons. In our experiment, the two beams are formed by correlated pairs of ultracold, metastable helium atoms, which originate from s-wave scattering of two colliding Bose-Einstein condensates. We use higher-order Kapitza-Dirac scattering to generate a large number of correlated atom pairs, enabling the creation of a clear ghost image with submillimetre resolution. Future extensions of our technique could lead to the realization of ghost interference, and enable tests of Einstein-Podolsky-Rosen entanglement and Bell’s inequalities with atoms.

Exploiting Universality in Atoms with Large Scattering Lengths

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

Braaten, Eric

2012-05-31

The focus of this research project was atoms with scattering lengths that are large compared to the range of their interactions and which therefore exhibit universal behavior at sufficiently low energies. Recent dramatic advances in cooling atoms and in manipulating their scattering lengths have made this phenomenon of practical importance for controlling ultracold atoms and molecules. This research project was aimed at developing a systematically improvable method for calculating few-body observables for atoms with large scattering lengths starting from the universal results as a first approximation. Significant progress towards this goal was made during the five years of the project.

Spin-interaction effects for ultralong-range Rydberg molecules in a magnetic field

NASA Astrophysics Data System (ADS)

Hummel, Frederic; Fey, Christian; Schmelcher, Peter

2018-04-01

We investigate the fine and spin structure of ultralong-range Rydberg molecules exposed to a homogeneous magnetic field. Each molecule consists of a 87Rb Rydberg atom the outer electron of which interacts via spin-dependent s - and p -wave scattering with a polarizable 87Rb ground-state atom. Our model includes also the hyperfine structure of the ground-state atom as well as spin-orbit couplings of the Rydberg and ground-state atom. We focus on d -Rydberg states and principal quantum numbers n in the vicinity of 40. The electronic structure and vibrational states are determined in the framework of the Born-Oppenheimer approximation for varying field strengths ranging from a few up to hundred Gauss. The results show that the interplay between the scattering interactions and the spin couplings gives rise to a large variety of molecular states in different spin configurations as well as in different spatial arrangements that can be tuned by the magnetic field. This includes relatively regularly shaped energy surfaces in a regime where the Zeeman splitting is large compared to the scattering interaction but small compared to the Rydberg fine structure, as well as more complex structures for both weaker and stronger fields. We quantify the impact of spin couplings by comparing the extended theory to a spin-independent model.

Plasmon enhanced Raman scattering effect for an atom near a carbon nanotube

DOE PAGES

Bondarev, I. V.

2015-01-01

Quantum electrodynamics theory of the resonance Raman scattering is developed for an atom in a close proximity to a carbon nanotube. The theory predicts a dramatic enhancement of the Raman intensity in the strong atomic coupling regime to nanotube plasmon near-fields. This resonance scattering is a manifestation of the general electromagnetic surface enhanced Raman scattering effect, and can be used in designing efficient nanotube based optical sensing substrates for single atom detection, precision spontaneous emission control, and manipulation.

Frequency redistribution function for the polarized two-term atom

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

Casini, R.; Landi Degl'Innocenti, M.; Manso Sainz, R.

2014-08-20

We present a generalized frequency redistribution function for the polarized two-term atom in an arbitrary magnetic field. This result is derived within a new formulation of the quantum problem of coherent scattering of polarized radiation by atoms in the collisionless regime. The general theory, which is based on a diagrammatic treatment of the atom-photon interaction, is still a work in progress. However, the results anticipated here are relevant enough for the study of the magnetism of the solar chromosphere and of interest for astrophysics in general.

Two-potential approach for electron-molecular collisions at intermediate and high energies - Application to e-N2 scatterings

NASA Technical Reports Server (NTRS)

Choi, B. H.; Poe, R. T.; Sun, J. C.; Shan, Y.

1979-01-01

A general theoretical approach is proposed for the calculation of elastic, vibrational, and rotational transitions for electron-molecule scattering at intermediate and high-electron-impact energies. In this formulation, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic centers, and a permanent/induced long-range potential. Application to e-N2 scattering from 50-500 eV incident electron energies has yielded good agreement with absolutely calibrated experiments. Comparisons with other theoretical approaches are made. The physical picture as well as the general features of electron-molecule scattering process are discussed within the framework of the two-potential approach.

Two atoms in an anisotropic harmonic trap

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

Idziaszek, Z.; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, T.

2005-05-15

We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schroedinger equation exactly, discussing the limits of quasi-one-and quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of tight traps and large scattering lengths.

Combining X-ray and neutron crystallography with spectroscopy.

PubMed

Kwon, Hanna; Smith, Oliver; Raven, Emma Lloyd; Moody, Peter C E

2017-02-01

X-ray protein crystallography has, through the determination of the three-dimensional structures of enzymes and their complexes, been essential to the understanding of biological chemistry. However, as X-rays are scattered by electrons, the technique has difficulty locating the presence and position of H atoms (and cannot locate H + ions), knowledge of which is often crucially important for the understanding of enzyme mechanism. Furthermore, X-ray irradiation, through photoelectronic effects, will perturb the redox state in the crystal. By using single-crystal spectrophotometry, reactions taking place in the crystal can be monitored, either to trap intermediates or follow photoreduction during X-ray data collection. By using neutron crystallography, the positions of H atoms can be located, as it is the nuclei rather than the electrons that scatter neutrons, and the scattering length is not determined by the atomic number. Combining the two techniques allows much greater insight into both reaction mechanism and X-ray-induced photoreduction.

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.

Analytical solutions for the dynamics of two trapped interacting ultracold atoms

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

Idziaszek, Zbigniew; Calarco, Tommaso; CNR-INFM BEC Center, I-38050 Povo

2006-08-15

We discuss exact solutions of the Schroedinger equation for the system of two ultracold atoms confined in an axially symmetric harmonic potential. We investigate different geometries of the trapping potential, in particular we study the properties of eigenenergies and eigenfunctions for quasi-one-dimensional and quasi-two-dimensional traps. We show that the quasi-one-dimensional and the quasi-two-dimensional regimes for two atoms can be already realized in the traps with moderately large (or small) ratios of the trapping frequencies in the axial and the transverse directions. Finally, we apply our theory to Feshbach resonances for trapped atoms. Introducing in our description an energy-dependent scattering lengthmore » we calculate analytically the eigenenergies for two trapped atoms in the presence of a Feshbach resonance.« less

Local structure and lattice dynamics study of low dimensional materials using atomic pair distribution function and high energy resolution inelastic x-ray scattering

NASA Astrophysics Data System (ADS)

Shi, Chenyang

Structure and dynamics lie at the heart of the materials science. A detailed knowledge of both subjects would be foundational in understanding the materials' properties and predicting their potential applications. However, the task becomes increasingly dicult as the particle size is reduced to the nanometer scale. For nanostructured materials their laboratory x-ray scattering patterns are overlapped and broadened, making structure determination impossible. Atomic pair distribution function technique based on either synchrotron x-ray or neutron scattering data is known as the tool of choice for probing local structures. However, to solve the "structure problem" in low-dimensional materials with PDF is still challenging. For example for 2D materials of interest in this thesis the crystallographic modeling approach often yields unphysical thermal factors along stacking direction where new chemical intuitions about their actual structures and new modeling methodology/program are needed. Beyond this, lattice dynamical investigations on nanosized particles are extremely dicult. Laboratory tools such as Raman and infra-red only probe phonons at Brillouin zone center. Although in literature there are a great number of theoretical studies of their vibrational properties based on either empirical force elds or density functional theory, various approximations made in theories make the theoretical predictions less reliable. Also, there lacks the direct experiment result to validate the theory against. In this thesis, we studied the structure and dynamics of a wide variety of technologically relevant low-dimensional materials through synchrotron based x-ray PDF and high energy resolution inelastic x-ray scattering (HERIX) techniques. By collecting PDF data and employing advanced modeling program such as DiPy-CMI, we successfully determined the atomic structures of (i) emerging Ti3C2, Nb4C3 MXenes (transition metal carbides and/or nitrides) that are promising for energy storage applications, and of (ii) zirconium phenylphosphonate ion exchange materials that are proposed to separate lanthanide ions from actinide ions in nuclear waste. Both material systems have two-dimensional layered nanocrystalline structure where we observed that the stacking of layers are not in good registry, also known as turbostratic" disorder. Consequently the signals from a single layer of atoms dominate the experimental PDF{thus building up a single slab model and simulating PDF using Debye function analysis was sucient to capture the main structural features in the measured PDF data. The information on correlation length of layers along the stacking direction, however, is contained in low-Q diraction peaks in either laboratory x-ray or synchrotron x-ray scattering patterns. On the lattice dynamics side, we rst investigated the trend of atomic bonding strength in size dependent platinum nanoparticles based on temperature dependent PDF data and measured Debye temperatures. An anomalous bond softening was observed at a particle size less than 2 nm. Since Debye model gives a simple quadratic phonon density of states (PDOS) curve, which is a simplified version of real lattice dynamics, we are motivated to measure full PDOS curves on three CdSe nanoclusters by using non-resonant inelastic x-ray scattering technique. We observed an overall blue-shift of PDOS curves with decreased sizes. Our current exemplary studies will open the door to a large number of future structural and lattice dynamical studies on a much broader range of low-dimensional material systems.

Structural dynamics of surfaces by ultrafast electron crystallography: experimental and multiple scattering theory.

PubMed

Schäfer, Sascha; Liang, Wenxi; Zewail, Ahmed H

2011-12-07

Recent studies in ultrafast electron crystallography (UEC) using a reflection diffraction geometry have enabled the investigation of a wide range of phenomena on the femtosecond and picosecond time scales. In all these studies, the analysis of the diffraction patterns and their temporal change after excitation was performed within the kinematical scattering theory. In this contribution, we address the question, to what extent dynamical scattering effects have to be included in order to obtain quantitative information about structural dynamics. We discuss different scattering regimes and provide diffraction maps that describe all essential features of scatterings and observables. The effects are quantified by dynamical scattering simulations and examined by direct comparison to the results of ultrafast electron diffraction experiments on an in situ prepared Ni(100) surface, for which structural dynamics can be well described by a two-temperature model. We also report calculations for graphite surfaces. The theoretical framework provided here allows for further UEC studies of surfaces especially at larger penetration depths and for those of heavy-atom materials. © 2011 American Institute of Physics

Structural analysis according to reduced data: VIII. Refinement of the extended model of aspherical atoms

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

Dudka, A. P.

A program for the refinement of the model of aspherical atoms within the Stewart-Hansen-Coppens formalism has been developed. Deformation scattering up to the 8th expansion order in multipoles has been taken into account for the first time. The program was tested for 11 crystals. The effect of the result of interpolation of radial scattering curves on the model parameters is considered. The importance of introduction of multipoles of high (5th-8th) orders into the model for a number of crystals is shown. The use of the extended multipole model for a silicon crystal revealed some new specific features of the electronicmore » structure: consideration of multipoles up to the 7th order makes it possible to explain the intensity of the forbidden 222 reflection.« less

From average to local structure: a Rietveld and an atomic pair distribution function (PDF) study of selenium clusters in zeolite-NdY.

PubMed

Abeykoon, A M Milinda; Donner, Wolfgang; Brunelli, Michela; Castro-Colin, Miguel; Jacobson, Allan J; Moss, Simon C

2009-09-23

The structure of Se particles in the approximately 13 A diameter alpha-cages of zeolite NdY has been determined by Rietveld refinement and pair distribution function (PDF) analysis of X-ray data. With the diffuse scattering subtracted an average structure comprised of an undistorted framework containing nanoclusters of 20 Se atoms is observed. The intracluster correlations and the cluster-framework correlations which give rise to diffuse scattering were modeled by using PDF analysis.

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

PubMed Central

2015-01-01

Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile. PMID:26257838

On macromolecular refinement at subatomic resolution withinteratomic scatterers

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

Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.

2007-11-09

A study of the accurate electron density distribution in molecular crystals at subatomic resolution, better than {approx} 1.0 {angstrom}, requires more detailed models than those based on independent spherical atoms. A tool conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 {angstrom}, the number of experimental data is insufficient for the full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark datasets gave results comparable in quality withmore » results of multipolar refinement and superior of those for conventional models. Applications to several datasets of both small- and macro-molecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.« less

On macromolecular refinement at subatomic resolution with interatomic scatterers

PubMed Central

Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.; Lunin, Vladimir Y.; Urzhumtsev, Alexandre

2007-01-01

A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than ∼1.0 Å) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8–1.0 Å, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package. PMID:18007035

On macromolecular refinement at subatomic resolution with interatomic scatterers.

PubMed

Afonine, Pavel V; Grosse-Kunstleve, Ralf W; Adams, Paul D; Lunin, Vladimir Y; Urzhumtsev, Alexandre

2007-11-01

A study of the accurate electron-density distribution in molecular crystals at subatomic resolution (better than approximately 1.0 A) requires more detailed models than those based on independent spherical atoms. A tool that is conventionally used in small-molecule crystallography is the multipolar model. Even at upper resolution limits of 0.8-1.0 A, the number of experimental data is insufficient for full multipolar model refinement. As an alternative, a simpler model composed of conventional independent spherical atoms augmented by additional scatterers to model bonding effects has been proposed. Refinement of these mixed models for several benchmark data sets gave results that were comparable in quality with the results of multipolar refinement and superior to those for conventional models. Applications to several data sets of both small molecules and macromolecules are shown. These refinements were performed using the general-purpose macromolecular refinement module phenix.refine of the PHENIX package.

Collective atomic scattering and motional effects in a dense coherent medium

PubMed Central

Bromley, S. L.; Zhu, B.; Bishof, M.; Zhang, X.; Bothwell, T.; Schachenmayer, J.; Nicholson, T. L.; Kaiser, R.; Yelin, S. F.; Lukin, M. D.; Rey, A. M.; Ye, J.

2016-01-01

We investigate collective emission from coherently driven ultracold 88Sr atoms. We perform two sets of experiments using a strong and weak transition that are insensitive and sensitive, respectively, to atomic motion at 1 μK. We observe highly directional forward emission with a peak intensity that is enhanced, for the strong transition, by >103 compared with that in the transverse direction. This is accompanied by substantial broadening of spectral lines. For the weak transition, the forward enhancement is substantially reduced due to motion. Meanwhile, a density-dependent frequency shift of the weak transition (∼10% of the natural linewidth) is observed. In contrast, this shift is suppressed to <1% of the natural linewidth for the strong transition. Along the transverse direction, we observe strong polarization dependences of the fluorescence intensity and line broadening for both transitions. The measurements are reproduced with a theoretical model treating the atoms as coherent, interacting radiating dipoles. PMID:26984643

Total electron scattering cross sections of some important biomolecules at 0.2-6.0 keV energies

NASA Astrophysics Data System (ADS)

Gurung, Meera Devi; Ariyasinghe, W. M.

2017-12-01

The total electron scattering cross sections (TCS) of five nucleic bases (adenine, cytosine, guanine, thymine and uracil), phosphoric acid, three amino acids (glycine, lysine, and L-histidine), D-glucose, alpha-D-glucose, tetrahydropyran (THP), 3-hydroxytetrahydrofuran and furan have been determined in the energy range 0.2-6.0 keV using a simple model based on the effective atomic total electron scattering cross sections (EATCS). The reliability of the model is confirmed by comparing the determined TCS with the predictions of those by existing theoretical models.

Gain assisted coherent control of microwave pulse in a one dimensional array of artificial atoms

NASA Astrophysics Data System (ADS)

Waqas, Mohsin; Ayaz, M. Q.; Waseem, M.; Qamar, Sajid; Qamar, Shahid

2018-06-01

We study the coherent propagation of a microwave pulse through a one-dimensional array of artificial atoms. The scheme is based upon gain assisted propagation of the pulse using two-photon Raman transition in a three-level superconducting artificial atoms (SAAs) coupled to a microwave transmission line. Our results show that the group velocity can be significantly reduced by increasing the Rabi frequency of the pump fields which in turn can lead to an efficient storage of the pulse inside a 1D array of SAAs. Further, the intensity of the transmitted pulse increases with the number of artificial atoms owing to the gain associated with the two-photon Raman transition. Our results also show that the window width decreases for both scattering and negligible scattering cases with the increase in the number of SAAs. The fidelity of the system also remains high even after the passage of the pulse through a large number of SAAs.

Attenuation of Scattered Thermal Energy Atomic Oxygen

NASA Technical Reports Server (NTRS)

Banks, Bruce a.; Seroka, Katelyn T.; McPhate, Jason B.; Miller, Sharon K.

2011-01-01

The attenuation of scattered thermal energy atomic oxygen is relevant to the potential damage that can occur within a spacecraft which sweeps through atomic oxygen in low Earth orbit (LEO). Although there can be significant oxidation and resulting degradation of polymers and some metals on the external surfaces of spacecraft, there are often openings on a spacecraft such as telescope apertures, vents, and microwave cavities that can allow atomic oxygen to enter and scatter internally to the spacecraft. Atomic oxygen that enters a spacecraft can thermally accommodate and scatter to ultimately react or recombine on surfaces. The atomic oxygen that does enter a spacecraft can be scavenged by use of high erosion yield polymers to reduce its reaction on critical surfaces and materials. Polyoxymethylene and polyethylene can be used as effective atomic oxygen scavenging polymers.

Shedding Synchrotron Light on a Puzzle of Glasses

ScienceCinema

Chumakov, Aleksandr [European Synchrotron Radiation Facility, Grenoble, France

2017-12-09

Vibrational dynamics of glasses remains a point of controversial discussions. In particular, the density of vibrational states (DOS) reveals an excess of states above the Debye model called "boson peak." Despite the fact that this universal feature for all glasses has been known for more than 35 years, the nature of the boson peak is still not understood. The application of nuclear inelastic scattering via synchrotron radiation perhaps provides a clearer, more consistent picture of the subject. The distinguishing features of nuclear inelastic scattering relative to, e.g., neutron inelastic scattering, are ideal momentum integration and exact scaling of the DOS in absolute units. This allows for reliable comparison to data from other techniques such as Brillouin light scattering. Another strong point is ideal isotope selectivity: the DOS is measured for a single isotope with a specific low-energy nuclear transition. This allows for special "design" of an experiment to study, for instance, the dynamics of only center-of-mass motions. Recently, we have investigated the transformation of the DOS as a function of several key parameters such as temperature, cooling rate, and density. In all cases the transformation of the DOS is sufficiently well described by a transformation of the continuous medium, in particular, by changes of the macroscopic density and the sound velocity. These results suggest a collective sound-like nature of vibrational dynamics in glasses and cast doubts on microscopic models of glass dynamics. Further insight can be obtained in combined studies of glass with nuclear inelastic and inelastic neutron scattering. Applying two techniques, we have measured the energy dependence of the characteristic correlation length of atomic motions. The data do not reveal localization of atomic vibrations at the energy of the boson peak. Once again, the results suggest that special features of glass dynamics are related to extended motions and not to local models.

Time-resolved scattering of a single photon by a single atom

PubMed Central

Leong, Victor; Seidler, Mathias Alexander; Steiner, Matthias; Cerè, Alessandro; Kurtsiefer, Christian

2016-01-01

Scattering of light by matter has been studied extensively in the past. Yet, the most fundamental process, the scattering of a single photon by a single atom, is largely unexplored. One prominent prediction of quantum optics is the deterministic absorption of a travelling photon by a single atom, provided the photon waveform matches spatially and temporally the time-reversed version of a spontaneously emitted photon. Here we experimentally address this prediction and investigate the influence of the photon's temporal profile on the scattering dynamics using a single trapped atom and heralded single photons. In a time-resolved measurement of atomic excitation we find a 56(11)% increase of the peak excitation by photons with an exponentially rising profile compared with a decaying one. However, the overall scattering probability remains unchanged within the experimental uncertainties. Our results demonstrate that envelope tailoring of single photons enables precise control of the photon–atom interaction. PMID:27897173

Theory of intermediate- and high-field mobility in dilute nitride alloys

NASA Astrophysics Data System (ADS)

Seifikar, Masoud; O'Reilly, Eoin P.; Fahy, Stephen

2011-10-01

We have solved the steady-state Boltzmann transport equation in bulk GaAs1-xNx. Two different models of the conduction band structure have been studied to investigate the behavior of electrons with increasing electric field in these alloys: (1) carriers in parabolic Γ and L bands are scattered by resonant nitrogen substitutional defect states, polar optic and acoustic phonons, and intervalley optical phonons; (2) carriers, constrained in the lower band of the band-anticrossing (BAC) model, are scattered by phonons and by nitrogen states. We consider scattering both by isolated N atoms and also by a full distribution of N states. We find that it is necessary to include the full distribution of levels in order to account for the small low-field mobility and the absence of a negative differential velocity regime observed experimentally with increasing x. Model 2 breaks down at intermediate and high field, due to the unphysical constraint of limiting carriers to the lower BAC band. For model 1, carrier scattering into the L bands is reduced at intermediate electric fields but is comparable at high fields to that observed in GaAs, with the calculated high-field mobility and carrier distribution then also being comparable to GaAs. Overall the results account well for a wide range of experimental data.

On the role of electronic friction for dissociative adsorption and scattering of hydrogen molecules at a Ru(0001) surface.

PubMed

Füchsel, Gernot; Schimka, Selina; Saalfrank, Peter

2013-09-12

The role of electronic friction and, more generally, of nonadiabatic effects during dynamical processes at the gas/metal surface interface is still a matter of discussion. In particular, it is not clear if electronic nonadiabaticity has an effect under "mild" conditions, when molecules in low rovibrational states interact with a metal surface. In this paper, we investigate the role of electronic friction on the dissociative sticking and (inelastic) scattering of vibrationally and rotationally cold H2 molecules at a Ru(0001) surface theoretically. For this purpose, classical molecular dynamics with electronic friction (MDEF) calculations are performed and compared to MD simulations without friction. The two H atoms move on a six-dimensional potential energy surface generated from gradient-corrected density functional theory (DFT), that is, all molecular degrees of freedom are accounted for. Electronic friction is included via atomic friction coefficients obtained from an embedded atom, free electron gas (FEG) model, with embedding densities taken from gradient-corrected DFT. We find that within this model, dissociative sticking probabilities as a function of impact kinetic energies and impact angles are hardly affected by nonadiabatic effects. If one accounts for a possibly enhanced electronic friction near the dissociation barrier, on the other hand, reduced sticking probabilities are observed, in particular, at high impact energies. Further, there is always an influence on inelastic scattering, in particular, as far as the translational and internal energy distribution of the reflected molecules is concerned. Additionally, our results shed light on the role played by the velocity distribution of the incident molecular beam for adsorption probabilities, where, in particular, at higher impact energies, large effects are found.

Role of thermal two-phonon scattering for impurity dynamics in a low-dimensional Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Lausch, Tobias; Widera, Artur; Fleischhauer, Michael

2018-03-01

We numerically study the relaxation dynamics of a single, heavy impurity atom interacting with a finite one- or two-dimensional, ultracold Bose gas. While there is a clear separation of time scales between processes resulting from single- and two-phonon scattering in three spatial dimensions, the thermalization in lower dimensions is dominated by two-phonon processes. This is due to infrared divergences in the corresponding scattering rates in the thermodynamic limit, which are a manifestation of the Mermin-Wagner-Hohenberg theorem. This makes it necessary to include second-order phonon scattering above a crossover temperature T2ph . T2ph scales inversely with the system size and is much smaller than currently experimentally accessible.

Lasing in strongly scattering dielectric microstructures

NASA Astrophysics Data System (ADS)

Florescu, Lucia

In the first part of this thesis, a detailed analysis of lasing in random multiple-light-scattering media with gain is presented. Random laser emission is analyzed using a time-dependent diffusion model for light propagating in the medium containing active atoms. We demonstrate the effects of scatterers to narrow the emission spectral linewidth and to shorten the emitted pulse duration at a specific threshold pump intensity. This threshold pump intensity decreases with scatterer density and excitation spot diameter, in excellent agreement with experimental results. The coherence properties of the random laser are studied using a generalized master equation. The random laser medium is treated as a collection of low quality-factor cavities, coupled by random photon diffusion. Laser-like coherence, on average, is demonstrated above a specific pumping threshold. We demonstrate that with stronger scattering, the pumping threshold for the transition from chaotic to isotropic coherent light emission decreases and enhanced optical coherence for the emitted light is achieved above threshold. The second part of this thesis presents a study of lasing in photonic crystals (PCs). The emission from an incoherently pumped atomic system in interaction with the electro-magnetic reservoir of a PC is analyzed using a set of generalized semiclassical Maxwell-Bloch equations. We demonstrate that the photonic band edge facilitates the enhancement of stimulated emission and the reduction of internal losses, leading to an important lowering of the laser threshold. In addition, an increase of the laser output at a photonic band edge is demonstrated. We next develop a detailed quantum theory of a coherently pumped two-level atom in a photonic band gap material, coupled to both a multi-mode wave-guide channel and a high-quality micro-cavity embedded within the PC. The cavity field characteristics are highly distinct from that of a corresponding high-Q cavity in ordinary vacuum. We demonstrate enhanced, inversionless, and nearly coherent light generation when the photon density of states (DOS) jump between the Mollow spectral components of atomic resonance fluorescence is large. In the case of a vanishing photon DOS on the lower Mollow sideband and no dipolar dephasing, the emitted photon statistics is Poissonian and the cavity field exhibits quadrature coherence.

Determination of the Kinematics of the Qweak Experiment and Investigation of an Atomic Hydrogen Moller Polarimeter

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

Gray, Valerie M.

The Q weak experiment has tested the Standard Model through making a precise measurement of the weak charge of the proton (more » $$Q^p_W$$). This was done through measuring the parity-violating asymmetry for polarized electrons scattering off of unpolarized protons. The parity-violating asymmetry measured is directly proportional to the four-momentum transfer ($Q^2$) from the electron to the proton. The extraction of $$Q^p_W$$ from the measured asymmetry requires a precise $Q^2$ determination. The Q weak experiment had a $Q^2$ = 24.8 ± 0.1 m(GeV 2) which achieved the goal of an uncertainty of <= 0.5%. From the measured asymmetry and $Q^2$, $$Q^p_W$$ was determined to be 0.0719 ± 0.0045, which is in good agreement with the Standard Model prediction. This puts a 7.5 TeV lower limit on possible "new physics". This dissertation describes the analysis of Q^2 for the Q weak experiment. Future parity-violating electron scattering experiments similar to the Q weak experiment will measure asymmetries to high precision in order to test the Standard Model. These measurements will require the beam polarization to be measured to sub-0.5% precision. Presently the electron beam polarization is measured through Moller scattering off of a ferromagnetic foil or through using Compton scattering, both of which can have issues reaching this precision. A novel Atomic Hydrogen Moller Polarimeter has been proposed as a non-invasive way to measure the polarization of an electron beam via Moller scattering off of polarized monatomic hydrogen gas. This dissertation describes the development and initial analysis of a Monte Carlo simulation of an Atomic Hydrogen Moller Polarimeter.« less

Signatures of two-photon pulses from a quantum two-level system

NASA Astrophysics Data System (ADS)

Fischer, Kevin A.; Hanschke, Lukas; Wierzbowski, Jakob; Simmet, Tobias; Dory, Constantin; Finley, Jonathan J.; Vučković, Jelena; Müller, Kai

2017-07-01

A two-level atom can generate a strong many-body interaction with light under pulsed excitation. The best known effect is single-photon generation, where a short Gaussian laser pulse is converted into a Lorentzian single-photon wavepacket. However, recent studies suggested that scattering of intense laser fields off a two-level atom may generate oscillations in two-photon emission that come out of phase with the Rabi oscillations, as the power of the pulse increases. Here, we provide an intuitive explanation for these oscillations using a quantum trajectory approach and show how they may preferentially result in emission of two-photon pulses. Experimentally, we observe the signatures of these oscillations by measuring the bunching of photon pulses scattered off a two-level quantum system. Our theory and measurements provide insight into the re-excitation process that plagues on-demand single-photon sources while suggesting the possibility of producing new multi-photon states.

Pseudopotential Method for Higher Partial Wave Scattering

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

Idziaszek, Zbigniew; Centrum Fizyki Teoretycznej, Polska Akademia Nauk, 02-668 Warsaw; Calarco, Tommaso

2006-01-13

We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p and d waves, we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials. Finally, we consider two nontrivial applications of the p-wave pseudopotential: we solve analytically the problem of two interacting spin-polarized fermions confined in a harmonic trap, and we analyze the scattering of p-wave interacting particles in a quasi-two-dimensional system.

Limiting factors in atomic resolution cryo electron microscopy: No simple tricks

PubMed Central

Zhang, Xing; Zhou, Z. Hong

2013-01-01

To bring cryo electron microscopy (cryoEM) of large biological complexes to atomic resolution, several factors – in both cryoEM image acquisition and 3D reconstruction – that may be neglected at low resolution become significantly limiting. Here we present thorough analyses of four limiting factors: (a) electron-beam tilt, (b) inaccurate determination of defocus values, (c) focus gradient through particles, and (d) particularly for large particles, dynamic (multiple) scattering of electrons. We also propose strategies to cope with these factors: (a) the divergence and direction tilt components of electron-beam tilt could be reduced by maintaining parallel illumination and by using a coma-free alignment procedure, respectively. Moreover, the effect of all beam tilt components, including spiral tilt, could be eliminated by use of a spherical aberration corrector. (b) More accurate measurement of defocus value could be obtained by imaging areas adjacent to the target area at high electron dose and by measuring the image shift induced by tilting the electron beam. (c) Each known Fourier coefficient in the Fourier transform of a cryoEM image is the sum of two Fourier coefficients of the 3D structure, one on each of two curved ‘characteristic surfaces’ in 3D Fourier space. We describe a simple model-based iterative method that could recover these two Fourier coefficients on the two characteristic surfaces. (d) The effect of dynamic scattering could be corrected by deconvolution of a transfer function. These analyses and our proposed strategies offer useful guidance for future experimental designs targeting atomic resolution cryoEM reconstruction. PMID:21627992

Recent advances in the UltraScan SOlution MOdeller (US-SOMO) hydrodynamic and small-angle scattering data analysis and simulation suite.

PubMed

Brookes, Emre; Rocco, Mattia

2018-03-28

The UltraScan SOlution MOdeller (US-SOMO) is a comprehensive, public domain, open-source suite of computer programs centred on hydrodynamic modelling and small-angle scattering (SAS) data analysis and simulation. We describe here the advances that have been implemented since its last official release (#3087, 2017), which are available from release #3141 for Windows, Linux and Mac operating systems. A major effort has been the transition from the legacy Qt3 cross platform software development and user interface library to the modern Qt5 release. Apart from improved graphical support, this has allowed the direct implementation of the newest, almost two-orders of magnitude faster version of the ZENO hydrodynamic computation algorithm for all operating systems. Coupled with the SoMo-generated bead models with overlaps, ZENO provides the most accurate translational friction computations from atomic-level structures available (Rocco and Byron Eur Biophys J 44:417-431, 2015a), with computational times comparable with or faster than those of other methods. In addition, it has allowed us to introduce the direct representation of each atom in a structure as a (hydrated) bead, opening interesting new modelling possibilities. In the small-angle scattering (SAS) part of the suite, an indirect Fourier transform Bayesian algorithm has been implemented for the computation of the pairwise distance distribution function from SAS data. Finally, the SAS HPLC module, recently upgraded with improved baseline correction and Gaussian decomposition of not baseline-resolved peaks and with advanced statistical evaluation tools (Brookes et al. J Appl Cryst 49:1827-1841, 2016), now allows automatic top-peak frame selection and averaging.

Experimenting from a Distance in the Case of Rutherford Scattering

ERIC Educational Resources Information Center

Grober, S.; Vetter, M.; Eckert, B.; Jodl, H. -J.

2010-01-01

The Rutherford scattering experiment plays a central role in working out atomic models in physics and chemistry. Nevertheless, the experiment is rarely performed at school or in introductory physics courses at university. Therefore, we realized this experiment as a remotely controlled laboratory (RCL), i.e. the experiment is set up in reality and…

Diffuse X-ray scattering from benzil, C(14)H(10)O(2): analysis via automatic refinement of a Monte Carlo model.

PubMed

Welberry, T R; Goossens, D J; Edwards, A J; David, W I

2001-01-01

A recently developed method for fitting a Monte Carlo computer-simulation model to observed single-crystal diffuse X-ray scattering has been used to study the diffuse scattering in benzil, diphenylethanedione, C(6)H(5)-CO-CO-C(6)H(5). A model involving 13 parameters consisting of 11 intermolecular force constants, a single intramolecular torsional force constant and a local Debye-Waller factor was refined to give an agreement factor, R = [summation operator omega(Delta I)(2)/summation operator omega I(obs)(2)](1/2), of 14.5% for 101,324 data points. The model was purely thermal in nature. The analysis has shown that the diffuse lines, which feature so prominently in the observed diffraction patterns, are due to strong longitudinal displacement correlations. These are transmitted from molecule to molecule via a network of contacts involving hydrogen bonding of an O atom on one molecule and the para H atom of the phenyl ring of a neighbouring molecule. The analysis also allowed the determination of a torsional force constant for rotations about the single bonds in the molecule. This is the first diffuse scattering study in which measurement of such internal molecular torsion forces has been attempted.

Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Miao, K.; Sadasivam, S.; Charles, J.; Klimeck, G.; Fisher, T. S.; Kubis, T.

2016-03-01

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

Measurement of plasma decay processes in mixture of sodium and argon by coherent microwave scattering

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

Zhang Zhili; Shneider, Mikhail N.

2010-03-15

This paper presents the experimental measurement and computational model of sodium plasma decay processes in mixture of sodium and argon by using radar resonance-enhanced multiphoton ionization (REMPI), coherent microwave Rayleigh scattering of REMPI. A single laser beam resonantly ionizes the sodium atoms by means of 2+1 REMPI process. The laser beam can only generate the ionization of the sodium atoms and have negligible ionization of argon. Coherent microwave scattering in situ measures the total electron number in the laser-induced plasma. Since the sodium ions decay by recombination with electrons, microwave scattering directly measures the plasma decay processes of the sodiummore » ions. A theoretical plasma dynamic model, including REMPI of the sodium and electron avalanche ionization (EAI) of sodium and argon in the gas mixture, has been developed. It confirms that the EAI of argon is several orders of magnitude lower than the REMPI of sodium. The theoretical prediction made for the plasma decay process of sodium plasma in the mixture matches the experimental measurement.« less

Two-dimensional simulation of quantum reflection

NASA Astrophysics Data System (ADS)

Galiffi, Emanuele; Sünderhauf, Christoph; DeKieviet, Maarten; Wimberger, Sandro

2017-05-01

A propagation method for the scattering of a quantum wave packet from a potential surface is presented. It is used to model the quantum reflection of single atoms from a corrugated (metallic) surface. Our numerical procedure works well in two spatial dimensions requiring only reasonable amounts of memory and computing time. The effects of the surface corrugation on the reflectivity are investigated via simulations with a paradigm potential. These indicate that our approach should allow for future tests of realistic, effective potentials obtained from theory in a quantitative comparison to experimental data.

Positronium collisions with atoms and molecules

NASA Astrophysics Data System (ADS)

Fabrikant, I. I.; Gribakin, G. F.; Wilde, R. S.

2017-11-01

We review recent theoretical efforts to explain observed similarities between electron-atom and positronium(Ps)-atom scattering which also extends to molecular targets. In the range of the projectile velocities above the threshold for Ps ionization (break-up) this similarity can be explained in terms of quasi-free electron scattering and impulse approximation. However, for lower Ps velocities more sophisticated methods should be developed. Our calculations of Ps scattering by heavy noble-gas atoms agree well with experiments at Ps velocities above the Ps ionization threshold. However, in contrast to electron scattering cross sections, at lower velocities they exhibit maxima whereas the experimental cross sections tend to decrease toward lower velocities indicating the same similarity with electron scattering cross section observed above the threshold. Our preliminary results for Ps-N2 scattering confirm experimental observation of a resonance similar to the ∏ g resonance in electron-N2 scattering.

Ultra-high resolution electron microscopy

DOE PAGES

Oxley, Mark P.; Lupini, Andrew R.; Pennycook, Stephen J.

2016-12-23

The last two decades have seen dramatic advances in the resolution of the electron microscope brought about by the successful correction of lens aberrations that previously limited resolution for most of its history. Here we briefly review these advances, the achievement of sub-Ångstrom resolution and the ability to identify individual atoms, their bonding configurations and even their dynamics and diffusion pathways. We then present a review of the basic physics of electron scattering, lens aberrations and their correction, and an approximate imaging theory for thin crystals which provides physical insight into the various different imaging modes. Then we proceed tomore » describe a more exact imaging theory starting from Yoshioka’s formulation and covering full image simulation methods using Bloch waves, the multislice formulation and the frozen phonon/quantum excitation of phonons models. Delocalization of inelastic scattering has become an important limiting factor at atomic resolution. We therefore discuss this issue extensively, showing how the full-width-half-maximum is the appropriate measure for predicting image contrast, but the diameter containing 50% of the excitation is an important measure of the range of the interaction. These two measures can differ by a factor of 5, are not a simple function of binding energy, and full image simulations are required to match to experiment. The Z-dependence of annular dark field images is also discussed extensively, both for single atoms and for crystals, and we show that temporal incoherence must be included accurately if atomic species are to be identified through matching experimental intensities to simulations. Finally we mention a few promising directions for future investigation.« less

Mesoscopic coherence in light scattering from cold, optically dense and disordered atomic systems

NASA Astrophysics Data System (ADS)

Kupriyanov, D. V.; Sokolov, I. M.; Havey, M. D.

2017-02-01

Coherent effects manifested in light scattering from cold, optically dense and disordered atomic systems are reviewed from a primarily theoretical point of view. Development of the basic theoretical tools is then elaborated through several physical atomic physics based processes which have been at least partly explored experimentally. These include illustrations drawn from the coherent backscattering effect, random lasing in atomic gases, quantum memories and light-atoms interface assisted by the light trapping mechanism. Current understanding and challenges associated with the transition to high atomic densities and cooperativity in the scattering process are also discussed in some detail.

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

NASA Astrophysics Data System (ADS)

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-01

The de Gennes narrowing phenomenon is frequently observed by neutron or x -ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distance varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. This finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α -relaxation time.

Two-Centre Convergent Close-Coupling Approach to Ion-Atom Collisions: Current Progress

NASA Astrophysics Data System (ADS)

Kadyrov, Alisher; Abdurakhmanov, Ilkhom; Bailey, Jackson; Bray, Igor

2016-09-01

There are two versions of the convergent close-coupling (CCC) approach to ion-atom collisions: quantum-mechanical (QM-CCC) and semi-classical (SC-CCC). Recently, both implementations have been extended to include electron-transfer channels. The SC-CCC approach has been applied to study the excitation and the electron-capture processes in proton-hydrogen collisions. The integral alignment parameter A20 for polarization of Lyman- α emission and the cross sections for excitation and electron-capture into the lowest excited states have been calculated for a wide range of the proton impact energies. It has been established that for convergence of the results a very wide range of impact parameters (typically, 0-50 a.u.) is required due to extremely long tails of transition probabilities for transitions into the 2 p states at high energies. The QM-CCC approach allowed to obtain an accurate solution of proton-hydrogen scattering problem including all underlying processes, namely, direct scattering and ionisation, and electron capture into bound and continuum states of the projectile. In this presentation we give a general overview of current progress in applications of the two-centre CCC approach to ion-atom and atom-atom collisions. The work is supported by the Australian Research Council.

Ion mobilities in diatomic gases: measurement versus prediction with non-specular scattering models.

PubMed

Larriba, Carlos; Hogan, Christopher J

2013-05-16

Ion/electrical mobility measurements of nanoparticles and polyatomic ions are typically linked to particle/ion physical properties through either application of the Stokes-Millikan relationship or comparison to mobilities predicted from polyatomic models, which assume that gas molecules scatter specularly and elastically from rigid structural models. However, there is a discrepancy between these approaches; when specular, elastic scattering models (i.e., elastic-hard-sphere scattering, EHSS) are applied to polyatomic models of nanometer-scale ions with finite-sized impinging gas molecules, predictions are in substantial disagreement with the Stokes-Millikan equation. To rectify this discrepancy, we developed and tested a new approach for mobility calculations using polyatomic models in which non-specular (diffuse) and inelastic gas-molecule scattering is considered. Two distinct semiempirical models of gas-molecule scattering from particle surfaces were considered. In the first, which has been traditionally invoked in the study of aerosol nanoparticles, 91% of collisions are diffuse and thermally accommodating, and 9% are specular and elastic. In the second, all collisions are considered to be diffuse and accommodating, but the average speed of the gas molecules reemitted from a particle surface is 8% lower than the mean thermal speed at the particle temperature. Both scattering models attempt to mimic exchange between translational, vibrational, and rotational modes of energy during collision, as would be expected during collision between a nonmonoatomic gas molecule and a nonfrozen particle surface. The mobility calculation procedure was applied considering both hard-sphere potentials between gas molecules and the atoms within a particle and the long-range ion-induced dipole (polarization) potential. Predictions were compared to previous measurements in air near room temperature of multiply charged poly(ethylene glycol) (PEG) ions, which range in morphology from compact to highly linear, and singly charged tetraalkylammonium cations. It was found that both non-specular, inelastic scattering rules lead to excellent agreement between predictions and experimental mobility measurements (within 5% of each other) and that polarization potentials must be considered to make correct predictions for high-mobility particles/ions. Conversely, traditional specular, elastic scattering models were found to substantially overestimate the mobilities of both types of ions.

The Hitomi (ASTRO-H) Soft X-ray Telescope (SXT): current status of calibration

NASA Astrophysics Data System (ADS)

Maeda, Yoshitomo; Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsuishi, Ikuyuki; Saji, Shigetaka; Sato, Toshiki; Tachibana, Sasagu; Mori, Hideyuki; Christensen, Finn; Brejnholt, Nicolai; Nitta, Kiyofumi; Uruga, Tomoya

2017-08-01

We report the atomic scattering factor in the 11.2-15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT)9 obtained in the ground based measurements. The large effective area of the SXT covers above 10 keV. In fact, the flight data show the spectra of the celestical objects in the hard X-ray band. In order to model the area, the reflectivity measurements in the 11.2-15.4 keV band with the energy pitch of 0.4 - 0.7 eV were made in the synchrotron beamline Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the gold' s L-I, II, and III transitions are identified, of which the depths are found to be roughly 60% shallower than those expected from the Henke's atomic scattering factor.

Reflectivity around the gold L-edges of x-ray reflector of the soft x-ray telescope onboard ASTRO-H

NASA Astrophysics Data System (ADS)

Maeda, Yoshitomo; Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsuishi, Ikuyuki; Saji, Shigetaka; Sato, Toshiki; Tachibana, Sasagu; Mori, Hideyuki; Christensen, Finn; Brejnholt, Nicolai; Nitta, Kiyofumi; Uruga, Tomoya

2016-07-01

We report the atomic scattering factor in the 11.2{15.4 keV for the ASTRO-H Soft X-ray Telescope (SXT)9 obtained in the ground based measurements. The large effective area of the SXT covers above 10 keV. In fact, the flight data show the spectra of the celestical objects in the hard X-ray band. In order to model the area, the reflectivity measurements in the 11.2{15.4 keV band with the energy pitch of 0.4 { 0.7 eV were made in the synchrotron beamline Spring-8 BL01B1. We obtained atomic scattering factors f1 and f2 by the curve fitting to the reflectivities of our witness sample. The edges associated with the gold's L-I, II, and III transitions are identified, of which the depths are found to be roughly 60% shallower than those expected from the Henke's atomic scattering factor.

Reflectivity Around the Gold L-Edges of X-Ray Reflector of the Soft X-Ray Telescope Onboard ASTRO-H

NASA Technical Reports Server (NTRS)

Maeda, Yoshitomo; Kikuchi, Naomichi; Kurashima, Sho; Ishida, Manabu; Iizuka, Ryo; Hayashi, Takayuki; Okajima, Takashi; Matsumoto, Hironori; Mitsuishi, Ikuyuki; Saji, Shigetaka;

Bose gases near resonance: Renormalized interactions in a condensate

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

Zhou, Fei, E-mail: feizhou@phas.ubc.ca; Mashayekhi, Mohammad S.

2013-01-15

Bose gases at large scattering lengths or beyond the usual dilute limit for a long time have been one of the most challenging problems in many-body physics. In this article, we investigate the fundamental properties of a near-resonance Bose gas and illustrate that three-dimensional Bose gases become nearly fermionized near resonance when the chemical potential as a function of scattering lengths reaches a maximum and the atomic condensates lose metastability. The instability and accompanying maximum are shown to be a precursor of the sign change of g{sub 2}, the renormalized two-body interaction between condensed atoms. g{sub 2} changes from effectivelymore » repulsive to attractive when approaching resonance from the molecular side, even though the scattering length is still positive. This occurs when dimers, under the influence of condensates, emerge at zero energy in the atomic gases at a finite positive scattering length. We carry out our studies of Bose gases via applying a self-consistent renormalization group equation which is further subject to a boundary condition. We also comment on the relation between the approach here and the diagrammatic calculation in an early article [D. Borzov, M.S. Mashayekhi, S. Zhang, J.-L. Song, F. Zhou, Phys. Rev. A 85 (2012) 023620]. - Highlights: Black-Right-Pointing-Pointer A Bose gas becomes nearly fermionized when its chemical potential approaches a maximum near resonance. Black-Right-Pointing-Pointer At the maximum, an onset instability sets in at a positive scattering length. Black-Right-Pointing-Pointer Condensates strongly influence the renormalization flow of few-body running coupling constants. Black-Right-Pointing-Pointer The effective two-body interaction constant changes its sign at a positive scattering length.« less

Phase decomposition and ordering in Ni-11.3 at.% Ti studied with atom probe tomography.

PubMed

Al-Kassab, T; Kompatscher, M; Kirchheim, R; Kostorz, G; Schönfeld, B

2014-09-01

The decomposition behavior of Ni-rich Ni-Ti was reassessed using Tomographic Atom Probe (TAP) and Laser Assisted Wide Angle Tomographic Atom Probe. Single crystalline specimens of Ni-11.3 at.% Ti were investigated, the states selected from the decomposition path were the metastable γ″ and γ' states introduced on the basis of small-angle neutron scattering (SANS) and the two-phase model for evaluation. The composition values of the precipitates in these states could not be confirmed by APT data as the interface of the ordered precipitates may not be neglected. The present results rather suggest to apply a three-phase model for the interpretation of SANS measurements, in which the width of the interface remains nearly unchanged and the L12 structure close to 3:1 stoichiometry is maintained in the core of the precipitates from the γ″ to the γ' state. Copyright © 2014 Elsevier Ltd. All rights reserved.

Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit. V. The two-term atom

NASA Astrophysics Data System (ADS)

Bommier, Véronique

2017-11-01

Context. In previous papers of this series, we presented a formalism able to account for both statistical equilibrium of a multilevel atom and coherent and incoherent scatterings (partial redistribution). Aims: This paper provides theoretical expressions of the redistribution function for the two-term atom. This redistribution function includes both coherent (RII) and incoherent (RIII) scattering contributions with their branching ratios. Methods: The expressions were derived by applying the formalism outlined above. The statistical equilibrium equation for the atomic density matrix is first formally solved in the case of the two-term atom with unpolarized and infinitely sharp lower levels. Then the redistribution function is derived by substituting this solution for the expression of the emissivity. Results: Expressions are provided for both magnetic and non-magnetic cases. Atomic fine structure is taken into account. Expressions are also separately provided under zero and non-zero hyperfine structure. Conclusions: Redistribution functions are widely used in radiative transfer codes. In our formulation, collisional transitions between Zeeman sublevels within an atomic level (depolarizing collisions effect) are taken into account when possible (I.e., in the non-magnetic case). However, the need for a formal solution of the statistical equilibrium as a preliminary step prevents us from taking into account collisional transfers between the levels of the upper term. Accounting for these collisional transfers could be done via a numerical solution of the statistical equilibrium equation system.

Length scales involved in decoherence of trapped bosons by buffer-gas scattering

NASA Astrophysics Data System (ADS)

Gilz, Lukas; Rico-Pérez, Luis; Anglin, James R.

2014-05-01

We ask and answer a basic question about the length scales involved in quantum decoherence: how far apart in space do two parts of a quantum system have to be before a common quantum environment decoheres them as if they were entirely separate? We frame this question specifically in a cold atom context. How far apart do two populations of bosons have to be before an environment of thermal atoms of a different species ("buffer gas") responds to their two particle numbers separately? An initial guess for this length scale is the thermal coherence length of the buffer gas; we show that a standard Born-Markov treatment partially supports this guess, but predicts only inverse-square saturation of decoherence rates with distance, and not the much more abrupt Gaussian behavior of the buffer gas's first-order coherence. We confirm this Born-Markov result with a more rigorous theory, based on an exact solution of a two-scatterer scattering problem, which also extends the result beyond weak scattering. Finally, however, we show that when interactions within the buffer-gas reservoir are taken into account, an abrupt saturation of the decoherence rate does occur, exponentially on the length scale of the buffer gas's mean free path.

Rayleigh scattering of x-ray and γ-ray by 1s and 2s electrons in ions and neutral atoms

NASA Astrophysics Data System (ADS)

Costescu, A.; Karim, K.; Moldovan, M.; Spanulescu, S.; Stoica, C.

2011-02-01

Using the Coulomb-Green function method and considering the nonrelativistic limit for the two-photon S-matrix element, the right nonrelativistic 2s Rayleigh scattering amplitudes are obtained. Our result takes into account all multipoles, retardation and relativistic kinematics contributions, and the old dipole approximation result of Costescu [1] is retrieved as a limit case. The total photoeffect cross-section which is related to the imaginary part of the Rayleigh forward scattering amplitude through the optical theorem is also obtained. Our Coulombian formulae are used in the more realistic case of elastic scattering of photons by bound 1s and 2s electrons in ions and neutral atoms. Screening effects are considered in the independent particle approximation through the Hartree-Fock method. The effective charge Zeff is obtained by fitting the Hartree-Fock charge distribution by a Coulombian one. Good agreement (within 10%) is found when comparing the numerical predictions given by our nonrelativistic formulae with the full relativistic numerical results of Kissel [2] in the case of elastic scattering of photons by 1s and 2s electrons and Scofield [3] in the case of K-shell and 2s subshell photoionization for neutral atoms with 18 <= Z <= 92 and photon energies ω <= αZm.

Characterization of GaSb/InAs type II infrared detectors at very long wavelengths: carrier scattering at defect clusters

NASA Astrophysics Data System (ADS)

Kitchin, M. R.; Jaros, M.

2003-06-01

We report a systematic study into carrier scattering by isovalent defects within GaSb/InAs superlattices. The heterostructure system which we investigate has attracted recent interest as the active region of a photodetector for very long wavelength infrared (VLWIR) (⩾12 μm) radiation. To achieve our objective, we employed models of the electronic band structure and scattering cross-section. We considered isolated, substitutional defects at each atom site throughout the unit cell in turn and found that the scattering magnitude generally follows the carrier envelope function, being greatest where the overlap of charge with the defect is highest. We scrutinized the contribution of lattice relaxation around defects to the overall scattering, by comparing calculations where this effect was, in turn, included and excluded. We identified some anomalous contributions of relaxation to both qualitative and quantitative features of the cross-section. Physical mechanisms to explain these effects must be arrived at in order to attain satisfactory characterization of these materials, highlighting the need for both microscopic models and further research. Additional modelling of islands of such defects indicated that the cross-section is proportional to the square of the number of constituent atoms, for both carrier types (holes and electrons) and each defect type. This article demonstrates important links between key growth issues and the dynamical properties of these novel semiconductor devices.

Measurement of multiple scattering of 13 and 20 MeV electrons by thin foils

PubMed Central

Ross, C. K.; McEwen, M. R.; McDonald, A. F.; Cojocaru, C. D.; Faddegon, B. A.

2008-01-01

To model the transport of electrons through material requires knowledge of how the electrons lose energy and scatter. Theoretical models are used to describe electron energy loss and scatter and these models are supported by a limited amount of measured data. The purpose of this work was to obtain additional data that can be used to test models of electron scattering. Measurements were carried out using 13 and 20 MeV pencil beams of electrons produced by the National Research Council of Canada research accelerator. The electron fluence was measured at several angular positions from 0° to 9° for scattering foils of different thicknesses and with atomic numbers ranging from 4 to 79. The angle, θ1∕e, at which the fluence has decreased to 1∕e of its value on the central axis was used to characterize the distributions. Measured values of θ1∕e ranged from 1.5° to 8° with a typical uncertainty of about 1%. Distributions calculated using the EGSnrc Monte Carlo code were compared to the measured distributions. In general, the calculated distributions are narrower than the measured ones. Typically, the difference between the measured and calculated values of θ1∕e is about 1.5%, with the maximum difference being 4%. The measured and calculated distributions are related through a simple scaling of the angle, indicating that they have the same shape. No significant trends with atomic number were observed. PMID:18841865

Excitation of phonons in medium-energy electron diffraction

NASA Astrophysics Data System (ADS)

Alvarez, M. A. Vicente; Ascolani, H.; Zampieri, G.

1996-03-01

The ``elastic'' backscattering of electrons from crystalline surfaces presents two regimes: a low-energy regime, in which the characteristic low-energy electron diffraction (LEED) pattern is observed, and a medium-energy regime, in which the diffraction pattern is similar to those observed in x-ray photoemission diffraction (XPD) and Auger electron diffraction (AED) experiments. We present a model for the electron scattering which, including the vibrational degrees of freedom of the crystal, contains both regimes and explains the passage from one regime to the other. Our model is based on a separation of the electron and atomic motions (adiabatic approximation) and on a cluster-type formulation of the multiple scattering of the electron. The inelastic scattering events (excitation and/or absorption of phonons) are treated as coherent processes and no break of the phase relation between the incident and the exit paths of the electron is assumed. The LEED and the medium-energy electron diffraction regimes appear naturally in this model as the limit cases of completely elastic scattering and of inelastic scattering with excitation and/or absorption of multiple phonons. Intensity patterns calculated with this model are in very good agreement with recent experiments of electron scattering on Cu(001) at low and medium energies. We show that there is a correspondence between the type of intensity pattern and the mean number of phonons excited and/or absorbed during the scattering: a LEED-like pattern is observed when this mean number is less than 2, LEED-like and XPD/AED-like features coexist when this number is 3-4, and a XPD/AED-like pattern is observed when this number is greater than 5-6.

Effects of quantum coherence and interference in atoms near nanoparticles

NASA Astrophysics Data System (ADS)

Dhayal, Suman; Rostovtsev, Yuri V.

2016-04-01

Optical properties of ensembles of realistic quantum emitters coupled to plasmonic systems are studied by using adequate models that can take into account full atomic geometry. In particular, the coherent effects such as forming "dark states," optical pumping, coherent Raman scattering, and the stimulated Raman adiabatic passage (STIRAP) are revisited in the presence of metallic nanoparticles. It is shown that the dark states are still formed but they have more complicated structure, and the optical pumping and the STIRAP cannot be employed in the vicinity of plasmonic nanostructures. Also, there is a huge difference in the behavior of the local atomic polarization and the atomic polarization averaged over an ensemble of atoms homogeneously spread near nanoparticles. The average polarization is strictly related to the polarization induced by the external field, while the local polarization can be very different from the one induced by the external field. This is important for the excitation of single molecules, e.g., different components of scattering from single molecules can be used for their efficient detection.

Nanoscale structure in AgSbTe2 determined by diffuse elastic neutron scattering

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

Specht, Eliot D; Ma, Jie; Delaire, Olivier A

2015-01-01

Diffuse elastic neutron scattering measurements confirm that AgSbTe2 has a hierarchical structure, with defects on length scales from nanometers to microns. While scattering from mesoscale structure is consistent with previously-proposed structures in which Ag and Sb order on a NaCl lattice, more diffuse scattering from nanoscale structure suggests a structural rearrangement in which hexagonal layers form a combination of (ABC), (ABA), and (AAB) stacking sequences. The AgCrSe2 structure is the best-fitting model for the local atomic arrangements.

Momentum and energy dependent resolution function of the ARCS neutron chopper spectrometer at high momentum transfer: Comparing simulation and experiment

NASA Astrophysics Data System (ADS)

Diallo, S. O.; Lin, J. Y. Y.; Abernathy, D. L.; Azuah, R. T.

2016-11-01

Inelastic neutron scattering at high momentum transfers (i.e. Q ≥ 20 A ˚), commonly known as deep inelastic neutron scattering (DINS), provides direct observation of the momentum distribution of light atoms, making it a powerful probe for studying single-particle motions in liquids and solids. The quantitative analysis of DINS data requires an accurate knowledge of the instrument resolution function Ri(Q , E) at each momentum Q and energy transfer E, where the label i indicates whether the resolution was experimentally observed i = obs or simulated i=sim. Here, we describe two independent methods for determining the total resolution function Ri(Q , E) of the ARCS neutron instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. The first method uses experimental data from an archetypical system (liquid 4He) studied with DINS, which are then numerically deconvoluted using its previously determined intrinsic scattering function to yield Robs(Q , E). The second approach uses accurate Monte Carlo simulations of the ARCS spectrometer, which account for all instrument contributions, coupled to a representative scattering kernel to reproduce the experimentally observed response S(Q , E). Using a delta function as scattering kernel, the simulation yields a resolution function Rsim(Q , E) with comparable lineshape and features as Robs(Q , E), but somewhat narrower due to the ideal nature of the model. Using each of these two Ri(Q , E) separately, we extract characteristic parameters of liquid 4He such as the intrinsic linewidth α2 (which sets the atomic kinetic energy 〈 K 〉 ∼α2) in the normal liquid and the Bose-Einstein condensate parameter n0 in the superfluid phase. The extracted α2 values agree well with previous measurements at saturated vapor pressure (SVP) as well as at elevated pressure (24 bars) within experimental precision, independent of which Ri(Q , y) is used to analyze the data. The actual observed n0 values at each Q vary little with the model Ri(Q , E), and the effective Q-averaged n0 values are consistent with each other, and with previously reported values.

Master equation theory applied to the redistribution of polarized radiation in the weak radiation field limit. IV. Application to the second solar spectrum of the Na I D1 and D2 lines

NASA Astrophysics Data System (ADS)

Bommier, Véronique

2016-06-01

Context. The spectrum of the linear polarization, which is formed by scattering and observed on the solar disk close to the limb, is very different from the intensity spectrum and thus able to provide new information, in particular about anisotropies in the solar surface plasma and magnetic fields. In addition, a large number of lines show far wing polarization structures assigned to partial redistribution (PRD), which we prefer to denote as Rayleigh/Raman scattering. The two-level or two-term atom approximation without any lower level polarization is insufficient for many lines. Aims: In the previous paper of this series, we presented our theory generalized to the multilevel and multiline atom and comprised of statistical equilibrium equations for the atomic density matrix elements and radiative transfer equation for the polarized radiation. The present paper is devoted to applying this theory to model the second solar spectrum of the Na I D1 and D2 lines. Methods: The solution method is iterative, of the lambda-iteration type. The usual acceleration techniques were considered or even applied, but we found these to be unsuccessful, in particular because of nonlinearity or large number of quantities determining the radiation at each depth. Results: The observed spectrum is qualitatively reproduced in line center, but the convergence is yet to be reached in the far wings and the observed spectrum is not totally reproduced there. Conclusions: We need to investigate noniterative resolution methods. The other limitation lies in the one-dimensional (1D) atmosphere model, which is unable to reproduce the intermittent matter structure formed of small loops or spicules in the chromosphere. This modeling is rough, but the computing time in the presence of hyperfine structure and PRD prevents us from envisaging a three-dimensional (3D) model at this instant.

Observation of correlated excitations in bimolecular collisions

NASA Astrophysics Data System (ADS)

Gao, Zhi; Karman, Tijs; Vogels, Sjoerd N.; Besemer, Matthieu; van der Avoird, Ad; Groenenboom, Gerrit C.; van de Meerakker, Sebastiaan Y. T.

2018-02-01

Although collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum-state-resolved bimolecular cross-sections lags behind their atom-molecule counterparts by decades. For many bimolecular systems, even rules of thumb—much less intuitive understanding—of scattering cross sections are lacking. Here, we report the measurement of state-to-state differential cross sections on the collision of state-selected and velocity-controlled nitric oxide (NO) radicals and oxygen (O2) molecules. Using velocity map imaging of the scattered NO radicals, the full product-pair correlations of rotational excitation that occurs in both collision partners from individual encounters are revealed. The correlated cross sections show surprisingly good agreement with quantum scattering calculations using ab initio NO-O2 potential energy surfaces. The observations show that the well-known energy-gap law that governs atom-molecule collisions does not generally apply to bimolecular excitation processes, and reveal a propensity rule for the vector correlation of product angular momenta.

Interactions and low-energy collisions between an alkali ion and an alkali atom of a different nucleus

NASA Astrophysics Data System (ADS)

Rakshit, Arpita; Ghanmi, Chedli; Berriche, Hamid; Deb, Bimalendu

2016-05-01

We study theoretically interaction potentials and low-energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems such as X + {{{Y}}}+, where X({{{Y}}}+) is either Li(Cs+) or Cs(Li+), Na(Cs+) or Cs(Na+) and Li(Rb+) or Rb(Li+). We calculate the molecular potentials of the ground and first two excited states of these three systems using a pseudopotential method and compare our results with those obtained by others. We derive ground-state scattering wave functions and analyze the cold collisional properties of these systems for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one needs to take into account at least 60 partial waves. The low-energy scattering properties calculated in this paper may serve as a precursor for experimental exploration of quantum collisions between an alkali atom and an alkali ion of a different nucleus.

Contemporaneous Ultraviolet and Optical Observations of Direct and Raman-scattered O VI Lines in Symbiotic Stars

NASA Astrophysics Data System (ADS)

Birriel, Jennifer J.; Espey, Brian R.; Schulte-Ladbeck, Regina E.

2000-12-01

Symbiotic stars are binary systems consisting of a hot star, typically a white dwarf, and a cool giant companion. The wind from the cool star is ionized by the radiation from the hot star, resulting in the characteristic combination of sharp nebular emission lines and stellar molecular absorption bands in the optical spectrum. Most of the emission lines are readily identifiable with common ions. However, two strong, broad emission lines at 6825 and 7082 Å defied identification with known atoms and ions. In 1989 Schmid made the case that these long unidentified emission lines resulted from the Raman scattering of the O VI resonance photons at 1032, 1038 Å by neutral hydrogen. We present contemporaneous far-UV and optical observations of direct and Raman-scattered O VI lines for nine symbiotic stars obtained with the Hopkins Ultraviolet Telescope (Astro-2) and various ground-based optical telescopes. The O VI emission lines are present in every instance in which the λλ6825, 7082 lines are present, in support of the Schmid Raman-scattering model. We calculate the scattering efficiencies and discuss the results in terms of the Raman-scattering model. Additionally, we measure the flux of the Fe II fluorescence line at 1776 Å, which is excited by the O VI line at 1032 Å, and calculate the first estimates of the conversion efficiencies for this process.

Study of thermal scattering for organic tissues through molecular dynamics

NASA Astrophysics Data System (ADS)

Ramos, Ricardo; Cantargi, Florencia; Marquez Damian, Jose Ignacio; Gonçalves-Carralves, Manuel Sztejnberg

2017-09-01

Boron Neutron Capture Therapy (BNCT) is an experimental therapy for tumors which is based on the nuclear reaction that occurs when 10B is irradiated with thermal neutrons. Calculations for BNCT with Monte Carlo N-Particle (MCNP) take into account the thermal scattering treatment for hydrogen bound in bulk water for any organic tissue. However, in these tissues, hydrogen is also present in macromolecules (protein, lipids, etc.) and in confined water. Thermal scattering cross section for hydrogen in an organic tissue can be determined by calculating the scattering law S(α,β). This function can be obtained with the nuclear data processing system NJOY from the vibrational frequency spectrum of an atom in a molecular system. We performed calculations of the frequency spectrum from molecular dynamics simulations using the program GROMACS. Systems composed of a peptide in a water box were considered, with different proportions of water molecules. All-atom potentials for modeling this molecules were used in order to represent the internal vibrational normal modes for the atoms of hydrogen. The results showed several internal normal modes that in the case of hydrogen bound in bulk water do not appear.

Rayleigh Scattering in Spectral Series with L-term Interference

NASA Astrophysics Data System (ADS)

Casini, R.; Manso Sainz, R.; del Pino Alemán, T.

2017-12-01

We derive a formalism to describe the scattering of polarized radiation over the full spectral range encompassed by atomic transitions belonging to the same spectral series (e.g., the H I Lyman and Balmer series, the UV multiplets of Fe I and Fe II). This allows us to study the role of radiation-induced coherence among the upper terms of the spectral series, and its contribution to Rayleigh scattering and the polarization of the solar continuum. We rely on previous theoretical results for the emissivity of a three-term atom of the Λ-type, taking into account partially coherent scattering, and generalize its expression in order to describe a “multiple Λ” atomic system underlying the formation of a spectral series. Our study shows that important polarization effects must be expected because of the combined action of partial frequency redistribution and radiation-induced coherence among the terms of the series. In particular, our model predicts the correct asymptotic limit of 100% polarization in the far wings of a complete (i.e., {{Δ }}L=0,+/- 1) group of transitions, which must be expected on the basis of the principle of spectroscopic stability.

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.

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

Low-energy electron scattering from atomic hydrogen. I. Ionization

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

Childers, J.G.; James, K.E. Jr.; Bray, Igor

2004-02-01

Absolute doubly differential cross sections for the ionization of atomic hydrogen by electron impact have been measured at energies ranging from near threshold to intermediate values. The measurements are normalized to the accurate differential cross section for the electron-impact excitation of the H 1 {sup 2}S{yields}2 {sup 2}S+2 {sup 2}P transition. These measurements were made possible through the use of a moveable target source which enables the collection of hydrogen energy loss spectra free of all backgrounds. The measurements cover the incident electron energy range of 14.6-40 eV and scattering angles from 12 deg. to 127 deg., and are inmore » very good agreement with the results of the latest theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Inter-atomic force constants of BaF{sub 2} by diffuse neutron scattering measurement

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

Sakuma, Takashi, E-mail: sakuma@mx.ibaraki.ac.jp; Makhsun,; Sakai, Ryutaro

2015-04-16

Diffuse neutron scattering measurement on BaF{sub 2} crystals was performed at 10 K and 295 K. Oscillatory form in the diffuse scattering intensity of BaF{sub 2} was observed at 295 K. The correlation effects among thermal displacements of F-F atoms were obtained from the analysis of oscillatory diffuse scattering intensity. The force constants among neighboring atoms in BaF{sub 2} were determined and compared to those in ionic crystals and semiconductors.

Intershell correlations in Compton photon scattering by an atom

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

Hopersky, Alexey N.; Nadolinsky, Alexey M.; Novikov, Sergey A.

The role of the intershell correlation effect is theoretically investigated using the example of the Ne atom in nonresonance Compton high-energy x-ray photon scattering by a free atom. The calculation results qualitatively reproduce the same results in the formalism of the generalized oscillator strength and the random phase approximation with exchange for the Compton photon and electron scattering by an atom; when the incident photon energy is 11 keV and the scattering angle is 90 deg., they correspond well with the results of the synchrotron experiment presented in the work by Jung et al. [Phys. Rev. Lett. 81, 1596 (1998)].

Hybrid deterministic-stochastic modeling of x-ray beam bowtie filter scatter on a CT system.

PubMed

Liu, Xin; Hsieh, Jiang

2015-01-01

Knowledge of scatter generated by bowtie filter (i.e. x-ray beam compensator) is crucial for providing artifact free images on the CT scanners. Our approach is to use a hybrid deterministic-stochastic simulation to estimate the scatter level generated by a bowtie filter made of a material with low atomic number. First, major components of CT systems, such as source, flat filter, bowtie filter, body phantom, are built into a 3D model. The scattered photon fluence and the primary transmitted photon fluence are simulated by MCNP - a Monte Carlo simulation toolkit. The rejection of scattered photon by the post patient collimator (anti-scatter grid) is simulated with an analytical formula. The biased sinogram is created by superimposing scatter signal generated by the simulation onto the primary x-ray beam signal. Finally, images with artifacts are reconstructed with the biased signal. The effect of anti-scatter grid height on scatter rejection are also discussed and demonstrated.

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

DOE PAGES

Oyedele, Akinola; Mcnutt, Nicholas W.; Rios, Orlando; ...

2016-05-16

Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replacedmore » by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. Ultimately, this procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.« less

Electron-molecule scattering in a strong laser field: Two-center interference effects

NASA Astrophysics Data System (ADS)

Dakić, J.; Habibović, D.; Čerkić, A.; Busuladžić, M.; Milošević, D. B.

2017-10-01

Laser-assisted scattering of electrons on diatomic molecules is considered using the S -matrix theory within the second Born approximation. The first term of the expansion in powers of the scattering potential corresponds to the direct or single laser-assisted scattering of electrons on molecular targets, while the second term of this expansion corresponds to the laser-assisted rescattering or double scattering. The rescattered electrons may have considerably higher energies in the final state than those that scattered only once. For multicenter polyatomic molecules scattering and rescattering may happen at any center and in any order. All these cases contribute to the scattering amplitude and the interference of different contributions leads to an increase or a decrease of the differential cross section in particular electron energy regions. For diatomic molecules there are two such contributions for single scattering and four contributions for double scattering. Analyzing the spectra of the scattered electrons, we find two interesting effects. For certain molecular orientations, the plateaus in the electron energy spectrum, characteristic of laser-assisted electron-atom scattering, are replaced by a sequence of gradually declining maxima, caused by the two-center interference effects. The second effect is the appearance of symmetric U -shaped structures in the angle-resolved energy spectra, which are described very well by the analytical formulas we provide.

Lattice dynamics in Sn nanoislands and cluster-assembled films

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

Houben, Kelly; Couet, Sebastien; Trekels, Maarten

2017-04-01

To unravel the effects of phonon confinement, the influence of size and morphology on the atomic vibrations is investigated in Sn nanoislands and cluster-assembled films. Nuclear resonant inelastic x-ray scattering is used to probe the phonon densities of states of the Sn nanostructures which show significant broadening of the features compared to bulk phonon behavior. Supported by ab initio calculations, the broadening is attributed to phonon scattering and can be described within the damped harmonic oscillator model. Contrary to the expectations based on previous research, the appearance of high-energy modes above the cutoff energy is not observed. From the thermodynamicmore » properties extracted from the phonon densities of states, it was found that grain boundary Sn atoms are bound by weaker forces than bulk Sn atoms.« less

Coherent Multiple Light Scattering in Ultracold Atomic Rb

NASA Astrophysics Data System (ADS)

Kulatunga, Pasad; Sukenik, C. I.; Balik, Salim; Havey, M. D.; Kupriyanov, D. V.; Sokolov, I. M.

2003-05-01

Wave transport in mesoscopic systems can be strongly influenced by coherent multiple scattering,which can lead to novel magneto-optic, transmission, and backscattering effects of light in atomic vapors. Although related to traditional studies of radiation trapping, in ultracold vapors negligible frequency or phase redistribution takes place in the scattering, and high-order coherent light scattering occurs. Among other things, this leads to enhancement of the influence of otherwise small non-resonant terms in the scattering amplitudes. We report investigation of multiple coherent light scattering from ultracold Rb atoms confined in a magneto-optic trap (MOT). In experimental studies, measurements are made of the angular, spectral, and polarization-dependent coherent backscattering profile of a low-intensity probe beam tuned near the F = 3 - F' = 4 hyperfine transition. The influence of higher probe beam intensity is also studied. In a theoretical study of angular intensity enhancement of backscattered light, we consider scattering orders up to 10 and a realistic and asymmetric Gaussian atom distribution in the MOT. Supported by NSF, NATO, and RFBR.

XUV and x-ray elastic scattering of attosecond electromagnetic pulses on atoms

NASA Astrophysics Data System (ADS)

Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.

2017-12-01

Elastic scattering of electromagnetic pulses on atoms in XUV and soft x-ray ranges is considered for ultra-short pulses. The inclusion of the retardation term, non-dipole interaction and an efficient scattering tensor approximation allowed studying the scattering probability in dependence of the pulse duration for different carrier frequencies. Numerical calculations carried out for Mg, Al and Fe atoms demonstrate that the scattering probability is a highly nonlinear function of the pulse duration and has extrema for pulse carrier frequencies in the vicinity of the resonance-like features of the polarization charge spectrum. Closed expressions for the non-dipole correction and the angular dependence of the scattered radiation are obtained.

Metastability and avalanche dynamics in strongly correlated gases with long-range interactions

NASA Astrophysics Data System (ADS)

Hruby, Lorenz; Dogra, Nishant; Landini, Manuele; Donner, Tobias; Esslinger, Tilman

2018-03-01

We experimentally study the stability of a bosonic Mott insulator against the formation of a density wave induced by long-range interactions and characterize the intrinsic dynamics between these two states. The Mott insulator is created in a quantum degenerate gas of 87-Rubidium atoms, trapped in a 3D optical lattice. The gas is located inside and globally coupled to an optical cavity. This causes interactions of global range, mediated by photons dispersively scattered between a transverse lattice and the cavity. The scattering comes with an atomic density modulation, which is measured by the photon flux leaking from the cavity. We initialize the system in a Mott-insulating state and then rapidly increase the global coupling strength. We observe that the system falls into either of two distinct final states. One is characterized by a low photon flux, signaling a Mott insulator, and the other is characterized by a high photon flux, which we associate with a density wave. Ramping the global coupling slowly, we observe a hysteresis loop between the two states—a further signature of metastability. A comparison with a theoretical model confirms that the metastability originates in the competition between short- and global-range interactions. From the increasing photon flux monitored during the switching process, we find that several thousand atoms tunnel to a neighboring site on the timescale of the single-particle dynamics. We argue that a density modulation, initially forming in the compressible surface of the trapped gas, triggers an avalanche tunneling process in the Mott-insulating region.

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

Stimulated photon emission and two-photon Raman scattering in a coupled-cavity QED system

PubMed Central

Li, C.; Song, Z.

2016-01-01

We study the scattering problem of photon and polariton in a one-dimensional coupled-cavity system. Analytical approximate analysis and numerical simulation show that a photon can stimulate the photon emission from a polariton through polariton-photon collisions. This observation opens the possibility of photon-stimulated transition from insulating to radiative phase in a coupled-cavity QED system. Inversely, we also find that a polariton can be generated by a two-photon Raman scattering process. This paves the way towards single photon storage by the aid of atom-cavity interaction. PMID:26877252

Light scattering from an atomic gas under conditions of quantum degeneracy

NASA Astrophysics Data System (ADS)

Porozova, V. M.; Gerasimov, L. V.; Havey, M. D.; Kupriyanov, D. V.

2018-05-01

Elastic light scattering from a macroscopic atomic sample existing in the Bose-Einstein condensate phase reveals a unique physical configuration of interacting light and matter waves. However, the joint coherent dynamics of the optical excitation induced by an incident photon is influenced by the presence of incoherent scattering channels. For a sample of sufficient length the excitation transports as a polariton wave and the propagation Green's function obeys the scattering equation which we derive. The polariton dynamics could be tracked in the outgoing channel of the scattered photon as we show via numerical solution of the scattering equation for one-dimensional geometry. The results are analyzed and compared with predictions of the conventional macroscopic Maxwell theory for light scattering from a nondegenerate atomic sample of the same density and size.

Diffraction peak profiles of surface relaxed spherical nanocrystals

NASA Astrophysics Data System (ADS)

Perez-Demydenko, C.; Scardi, P.

2017-09-01

A model is proposed for surface relaxation of spherical nanocrystals. Besides reproducing the primary effect of changing the average unit cell parameter, the model accounts for the inhomogeneous atomic displacement caused by surface relaxation and its effect on the diffraction line profiles. Based on three parameters with clear physical meanings - extension of the sub-coordination effect, maximum radial displacement due to sub-coordination, and effective hydrostatic pressure - the model also considers elastic anisotropy and provides parametric expressions of the diffraction line profiles directly applicable in data analysis. The model was tested on spherical nanocrystals of several fcc metals, matching atomic positions with those provided by Molecular Dynamics (MD) simulations based on embedded atom potentials. Agreement was also verified between powder diffraction patterns generated by the Debye scattering equation, using atomic positions from MD and the proposed model.

Chapter 6 Quantum Mechanical Methods for Loss-Excitation and Loss-Ionization in Fast Ion-Atom Collisions

NASA Astrophysics Data System (ADS)

Belkic, Dzevad

Inelastic collisions between bare nuclei and hydrogen-like atomic systems are characterized by three main channels: electron capture, excitation, and ionization. Capture dominates at lower energies, whereas excitation and ionization prevail at higher impact energies. At intermediate energies and in the region of resonant scattering near the Massey peak, all three channels become competitive. For dressed or clothed nuclei possessing electrons, such as hydrogen-like ions, several additional channels open up, including electron loss (projectile ionization or stripping). The most important aspect of electron loss is the competition between one- and two-electron processes. Here, in a typical one-electron process, the projectile emits an electron, whereas the target final and initial states are the same. A prototype of double-electron transitions in loss processes is projectile ionization accompanied with an alteration of the target state. In such a two-electron process, the target could be excited or ionized. The relative importance of these loss channels with single- and double-electron transitions involving collisions of dressed projectiles with atomic systems is also strongly dependent on the value of the impact energy. Moreover, impact energies determine which theoretical method is likely to be more appropriate to use for predictions of cross sections. At low energies, an expansion of total scattering wave functions in terms of molecular orbitals is adequate. This is because the projectile spends considerable time in the vicinity of the target, and as a result, a compound system comprised of the projectile and the target can be formed in a metastable molecular state which is prone to decay. At high energies, a perturbation series expansion is more appropriate in terms of powers of interaction potentials. In the intermediate energy region, atomic orbitals are often used with success while expanding the total scattering wave functions. The present work is focused on quantum mechanical perturbation theories applied to electron loss collisions involving two hydrogen-like atoms. Both the one- and two-electron transitions (target unaffected by collision, as well as loss-ionization) are thoroughly examined in various intervals of impact energies varying from the threshold via the Massey peak to the Bethe asymptotic region. Systematics are established for the fast, simple, and accurate computations of cross sections for loss-excitation and loss-ionization accounting for the entire spectra of all four particles, including two free electrons and two free protons. The expounded algorithmic strategy of quantum mechanical methodologies is of great importance for wide applications to particle transport physics, especially in fusion research and hadron radiotherapy. This should advantageously replace the current overwhelming tendency in these fields for using phenomenological modeling with artificial functions extracted from fitting the existing experimental/theoretical data bases for cross sections.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

PubMed

Chodkiewicz, Michał L; Migacz, Szymon; Rudnicki, Witold; Makal, Anna; Kalinowski, Jarosław A; Moriarty, Nigel W; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Adams, Paul D; Dominiak, Paulina Maria

2018-02-01

It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB , 'densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi-core processors and graphics processing units (using CUDA), the library features calculation of X-ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open-source C++ library that can be embedded in both academic and commercial tools for X-ray structure refinement.

Periodically modulated single-photon transport in one-dimensional waveguide

NASA Astrophysics Data System (ADS)

Li, Xingmin; Wei, L. F.

2018-03-01

Single-photon transport along a one-dimension waveguide interacting with a quantum system (e.g., two-level atom) is a very useful and meaningful simplified model of the waveguide-based optical quantum devices. Thus, how to modulate the transport of the photons in the waveguide structures by adjusting certain external parameters should be particularly important. In this paper, we discuss how such a modulation could be implemented by periodically driving the energy splitting of the interacting atom and the atom-photon coupling strength. By generalizing the well developed time-independent full quantum mechanical theory in real space to the time-dependent one, we show that various sideband-transmission phenomena could be observed. This means that, with these modulations the photon has certain probabilities to transmit through the scattering atom in the other energy sidebands. Inversely, by controlling the sideband transmission the periodic modulations of the single photon waveguide devices could be designed for the future optical quantum information processing applications.

Protein dynamics as seen by (quasi) elastic neutron scattering.

PubMed

Magazù, S; Mezei, F; Falus, P; Farago, B; Mamontov, E; Russina, M; Migliardo, F

2017-01-01

Elastic and quasielastic neutron scattering studies proved to be efficient probes of the atomic mean square displacement (MSD), a fundamental parameter for the characterization of the motion of individual atoms in proteins and its evolution with temperature and compositional environment. We present a technical overview of the different types of experimental situations and the information quasi-elastic neutron scattering approaches can make available. In particular, MSD can crucially depend on the time scale over which the averaging (building of the "mean") takes place, being defined by the instrumental resolution. Due to their high neutron scattering cross section, hydrogen atoms can be particularly sensitively observed with little interference by the other atoms in the sample. A few examples, including new data, are presented for illustration. The incoherent character of neutron scattering on hydrogen atoms restricts the information obtained to the self-correlations in the motion of individual atoms, simplifying at the same time the data analysis. On the other hand, the (often overlooked) exploration of the averaging time dependent character of MSD is crucial for unambiguous interpretation and can provide a wealth of information on micro- and nanoscale atomic motion in proteins. By properly exploiting the broad range capabilities of (quasi)elastic neutron scattering techniques to deliver time dependent characterization of atomic displacements, they offer a sensitive, direct and simple to interpret approach to exploration of the functional activity of hydrogen atoms in proteins. Partial deuteration can add most valuable selectivity by groups of hydrogen atoms. "This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo". Copyright © 2016 Elsevier B.V. All rights reserved.

Applications of Quantum Theory of Atomic and Molecular Scattering to Problems in Hypersonic Flow

NASA Technical Reports Server (NTRS)

Malik, F. Bary

1995-01-01

The general status of a grant to investigate the applications of quantum theory in atomic and molecular scattering problems in hypersonic flow is summarized. Abstracts of five articles and eleven full-length articles published or submitted for publication are included as attachments. The following topics are addressed in these articles: fragmentation of heavy ions (HZE particles); parameterization of absorption cross sections; light ion transport; emission of light fragments as an indicator of equilibrated populations; quantum mechanical, optical model methods for calculating cross sections for particle fragmentation by hydrogen; evaluation of NUCFRG2, the semi-empirical nuclear fragmentation database; investigation of the single- and double-ionization of He by proton and anti-proton collisions; Bose-Einstein condensation of nuclei; and a liquid drop model in HZE particle fragmentation by hydrogen.

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

DOE PAGES

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2018-03-27

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

Atomic Dynamics in Simple Liquid: de Gennes Narrowing Revisited

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

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

The de Gennes narrowing phenomenon is frequently observed by neutron or x-ray scattering measurements of the dynamics of complex systems, such as liquids, proteins, colloids, and polymers. The characteristic slowing down of dynamics in the vicinity of the maximum of the total scattering intensity is commonly attributed to enhanced cooperativity. In this Letter, we present an alternative view on its origin through the examination of the time-dependent pair correlation function, the van Hove correlation function, for a model liquid in two, three, and four dimensions. We find that the relaxation time increases monotonically with distance and the dependence on distancemore » varies with dimension. We propose a heuristic explanation of this dependence based on a simple geometrical model. Furthermore, this finding sheds new light on the interpretation of the de Gennes narrowing phenomenon and the α-relaxation time.« less

Internal dynamics of F-actin and myosin subfragment-1 studied by quasielastic neutron scattering

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

Matsuo, Tatsuhito; Arata, Toshiaki; Oda, Toshiro

2015-04-10

Various biological functions related to cell motility are driven by the interaction between the partner proteins, actin and myosin. To obtain insights into how this interaction occurs, the internal dynamics of F-actin and myosin subfragment-1 (S1) were characterized by the quasielastic neutron scattering measurements on the solution samples of F-actin and S1. Contributions of the internal motions of the proteins to the scattering spectra were separated from those of the global macromolecular diffusion. Analysis of the spectra arising from the internal dynamics showed that the correlation times of the atomic motions were about two times shorter for F-actin than formore » S1, suggesting that F-actin fluctuates more rapidly than S1. It was also shown that the fraction of the immobile atoms is larger for S1 than for F-actin. These results suggest that F-actin actively facilitates the binding of myosin by utilizing the more frequent conformational fluctuations than those of S1. - Highlights: • We studied the internal dynamics of F-actin and myosin S1 by neutron scattering. • The correlation times of the atomic motions were smaller for F-actin than for S1. • The fraction of the immobile atoms was also smaller for F-actin than for S1. • Our results suggest that mobility of atoms in F-actin is higher than that in S1. • We propose that high flexibility of F-actin facilitates the binding of myosin.« less

Plane wave packet formulation of atom-plus-diatom quantum reactive scattering.

PubMed

Althorpe, Stuart C

2004-07-15

We recently interpreted several reactive scattering experiments using a plane wave packet (PWP) formulation of quantum scattering theory [see, e.g., S. C. Althorpe, F. Fernandez-Alonso, B. D. Bean, J. D. Ayers, A. E. Pomerantz, R. N. Zare, and E. Wrede, Nature (London) 416, 67 (2002)]. This paper presents the first derivation of this formulation for atom-plus-diatom reactive scattering, and explains its relation to conventional time-independent reactive scattering. We generalize recent results for spherical-particle scattering [S. C. Althorpe, Phys. Rev. A 69, 042702 (2004)] to atom-rigid-rotor scattering in the space-fixed frame, atom-rigid-rotor scattering in the body-fixed frame, and finally A+BC rearrangement scattering. The reactive scattering is initiated by a plane wave packet, describing the A+BC reagents in center-of-mass scattering coordinates, and is detected by projecting onto a series of AC+B (or AB+C) plane wave "probe" packets. The plane wave packets are localized at the closest distance from the scattering center at which the interaction potential can be neglected. The time evolution of the initial plane wave packet provides a clear visualization of the scattering into space of the reaction products. The projection onto the probe packets yields the time-independent, state-to-state scattering amplitude, and hence the differential cross section. We explain how best to implement the PWP approach in a numerical computation, and illustrate this with a detailed application to the H+D2 reaction. (c) 2004 American Institute of Physics

Ignition and combustion characteristics of metallized propellants

NASA Technical Reports Server (NTRS)

Turns, Stephen R.; Mueller, D. C.

1993-01-01

Experimental and analytical investigations focusing on secondary atomization and ignition characteristics of aluminum/liquid hydrocarbon slurry propellants were conducted. Experimental efforts included the application of a laser-based, two-color, forward-scatter technique to simultaneously measure free-flying slurry droplet diameters and velocities for droplet diameters in the range of 10-200 microns. A multi-diffusion flame burner was used to create a high-temperature environment into which a dilute stream of slurry droplets could be introduced. Narrowband measurements of radiant emission were used to determine if ignition of the aluminum in the slurry droplet had occurred. Models of slurry droplet shell formation were applied to aluminum/liquid hydrocarbon propellants and used to ascertain the effects of solids loading and ultimate particle size on the minimum droplet diameter that will permit secondary atomization. For a 60 weight-percent Al slurry, the limiting critical diameter was predicted to be 34.7 microns which is somewhat greater than the 20-25 micron limiting diameters determined in the experiments. A previously developed model of aluminum ignition in a slurry droplet was applied to the present experiments and found to predict ignition times in reasonable agreement with experimental measurements. A model was also developed that predicts the mechanical stress in the droplet shell and a parametric study was conducted. A one-dimensional model of a slurry-fueled rocket combustion chamber was developed. This model includes the processes of liquid hydrocarbon burnout, secondary atomization, aluminum ignition, and aluminum combustion. Also included is a model for radiant heat transfer from the hot aluminum oxide particles to the chamber walls. Exercising this model shows that only a modest amount of secondary atomization is required to reduce residence times for aluminum burnout, and thereby maintain relatively short chamber lengths. The model also predicts radiant heat transfer losses to the walls to be only approximately 3 percent of the fuel energy supplied. Additional work is required to determine the effects of secondary atomization on two-phase losses in the nozzle.

Atomic and Molecular Data and their Applications★

NASA Astrophysics Data System (ADS)

Drake, Gordon W. F.; Yoon, Jung-Sik; Kato, Daiji; Karwasz, Grzegorz

2018-03-01

This topical issue on Atomic and molecular data and their applications was motivated by the 10th International Conference on Atomic and Molecular Data (ICAMDATA 2016), which was held from September 26 to 29, 2016 in Gunsan, Republic of Korea. The topics of this issue reflect those of the conference program. The scientific papers in the topical issue cover the fields of atomic and molecular structure, radiative transitions, scattering processes, data base development, and the applications of atomic and molecular data to plasma modeling. 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.

Computational challenges in atomic, molecular and optical physics.

PubMed

Taylor, Kenneth T

2002-06-15

Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion; electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H(3)(+) and water at their dissociation limits; laser-heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

Properties of nearby interstellar hydrogen deduced from Lyman-alpha sky background measurements

NASA Technical Reports Server (NTRS)

Thomas, G. E.

1972-01-01

For a sufficiently rapid relative motion of the solar system and the nearby interstellar gas, neutral atoms may be expected to penetrate the heliosphere before becoming ionized. Recent satellite measurements of the Lyman alpha emission above the geocorona indicate such an interstellar wind of neutral hydrogen emerging from the direction of Sagittarius and reaching to within a few astronomical units of the sun. A detailed model of the scattering of solar Lyman alpha from the spatial distribution of neutral hydrogen in interplanetary space is presented. This asymmetric distribution is established by solar wind and solar ultraviolet ionization processes along the trajectories of the incoming hydrogen atoms. The values of the interstellar density, the relative velocity, and the gas temperature are adjusted to agree with the Lyman alpha measurements. The results may be interpreted in terms of two models, the cold model and the hot model of the interstellar gas, depending on whether galactic Lyman alpha emission is present at its maximum allowable value or negligibly small.

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

Safari, L., E-mail: laleh.safari@ist.ac.at; Department of Physics, University of Oulu, Box 3000, FI-90014 Oulu; Santos, J. P.

Atomic form factors are widely used for the characterization of targets and specimens, from crystallography to biology. By using recent mathematical results, here we derive an analytical expression for the atomic form factor within the independent particle model constructed from nonrelativistic screened hydrogenic wave functions. The range of validity of this analytical expression is checked by comparing the analytically obtained form factors with the ones obtained within the Hartee-Fock method. As an example, we apply our analytical expression for the atomic form factor to evaluate the differential cross section for Rayleigh scattering off neutral atoms.

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.

Dynamical properties of water in living cells

NASA Astrophysics Data System (ADS)

Piazza, Irina; Cupane, Antonio; Barbier, Emmanuel L.; Rome, Claire; Collomb, Nora; Ollivier, Jacques; Gonzalez, Miguel A.; Natali, Francesca

2018-02-01

With the aim of studying the effect of water dynamics on the properties of biological systems, in this paper, we present a quasi-elastic neutron scattering study on three different types of living cells, differing both in their morphological and tumor properties. The measured scattering signal, which essentially originates from hydrogen atoms present in the investigated systems, has been analyzed using a global fitting strategy using an optimized theoretical model that considers various classes of hydrogen atoms and allows disentangling diffusive and rotational motions. The approach has been carefully validated by checking the reliability of the calculation of parameters and their 99% confidence intervals. We demonstrate that quasi-elastic neutron scattering is a suitable experimental technique to characterize the dynamics of intracellular water in the angstrom/picosecond space/time scale and to investigate the effect of water dynamics on cellular biodiversity.

Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC

NASA Technical Reports Server (NTRS)

Stelmakh, S.; Grzanka, E.; Weber, H.-P.; Vogel, S.; Palosz, B.; Palosz, B.

2004-01-01

To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.

Low-Energy Elastic Electron Scattering by Atomic Oxygen

NASA Technical Reports Server (NTRS)

Zatsarinny O.; Bartschat, K.; Tayal, S. S.

2006-01-01

The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.

A MATLAB-based finite-element visualization of quantum reactive scattering. I. Collinear atom-diatom reactions

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

Warehime, Mick; Alexander, Millard H., E-mail: mha@umd.edu

We restate the application of the finite element method to collinear triatomic reactive scattering dynamics with a novel treatment of the scattering boundary conditions. The method provides directly the reactive scattering wave function and, subsequently, the probability current density field. Visualizing these quantities provides additional insight into the quantum dynamics of simple chemical reactions beyond simplistic one-dimensional models. Application is made here to a symmetric reaction (H+H{sub 2}), a heavy-light-light reaction (F+H{sub 2}), and a heavy-light-heavy reaction (F+HCl). To accompany this article, we have written a MATLAB code which is fast, simple enough to be accessible to a wide audience,more » as well as generally applicable to any problem that can be mapped onto a collinear atom-diatom reaction. The code and user's manual are available for download from http://www2.chem.umd.edu/groups/alexander/FEM.« less

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Rapid automated superposition of shapes and macromolecular models using spherical harmonics.

PubMed

Konarev, Petr V; Petoukhov, Maxim V; Svergun, Dmitri I

2016-06-01

A rapid algorithm to superimpose macromolecular models in Fourier space is proposed and implemented ( SUPALM ). The method uses a normalized integrated cross-term of the scattering amplitudes as a proximity measure between two three-dimensional objects. The reciprocal-space algorithm allows for direct matching of heterogeneous objects including high- and low-resolution models represented by atomic coordinates, beads or dummy residue chains as well as electron microscopy density maps and inhomogeneous multi-phase models ( e.g. of protein-nucleic acid complexes). Using spherical harmonics for the computation of the amplitudes, the method is up to an order of magnitude faster than the real-space algorithm implemented in SUPCOMB by Kozin & Svergun [ J. Appl. Cryst. (2001 ▸), 34 , 33-41]. The utility of the new method is demonstrated in a number of test cases and compared with the results of SUPCOMB . The spherical harmonics algorithm is best suited for low-resolution shape models, e.g . those provided by solution scattering experiments, but also facilitates a rapid cross-validation against structural models obtained by other methods.

Further Examination of a Simplified Model for Positronium-Helium Scattering

NASA Technical Reports Server (NTRS)

DiRienzi, J.; Drachman, Richard J.

2012-01-01

While carrying out investigations on Ps-He scattering we realized that it would be possible to improve the results of a previous work on zero-energy scattering of ortho-positronium by helium atoms. The previous work used a model to account for exchange and also attempted to include the effect of short-range Coulomb interactions in the close-coupling approximation. The 3 terms that were then included did not produce a well-converged result but served to give some justification to the model. Now we improve the calculation by using a simple variational wave function, and derive a much better value of the scattering length. The new result is compared with other computed values, and when an approximate correction due to the van der Waals potential is included the total is consistent with an earlier conjecture.

Tunable zero-line modes via magnetic field in bilayer graphene

NASA Astrophysics Data System (ADS)

Wang, Ke; Qiao, Zhenhua

Zero-line modes appear in bilayer graphene at the internal boundary between two opposite vertical electrostatic confinements. These one-dimensional modes are metallic along the boundary and exhibit quantized conductance in the absence of inter-valley scattering. However, experimental results show that the conductance is around 0.5 e2/h rather than quantized. This observation can be explained from our numerical results, which suggest that the scattering between zero-line mode and bound states and the presence of atomic scale disorders that provide inter-valley scattering can effectively reduce the conductance to about 0.5 e2/h. We further find that out-of-plane magnetic field can strongly suppress these scattering mechanisms and gives rise to nearly quantized conductance. On one hand, the presence of magnetic field makes bound states become Landau levels, which reduces the scattering between zero-line mode and bound states. On the other hand, the wave function distributions of oppositely propagating zero-line modes at different valleys are spatially separated, which can strongly suppress the inter-valley scattering. Specifically speaking, the conductance can be increased to 3.2 e2/h at 8 T even when the atomic Anderson type disorders are considered.

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.

These are two images of the inner coma of Comet Hyakutake

NASA Technical Reports Server (NTRS)

2002-01-01

These are two images of the inner coma of Comet Hyakutake made on April 3 and 4, 1996, using the NASA Hubble Space Telescope Wide Field Planetary Camera 2 (WFPC2). The first one, shown in red, was taken through a narrow-band red filter that shows only sunlight scattered by dust particles in the inner coma of the comet. The second one, shown in blue was taken with an ultraviolet 'Woods' filter image that shows the distribution of scattered ultraviolet radiation from hydrogen atoms in the inner coma. The coma is the head or dusty-gas atmosphere of a comet. The square field of view is 14,000 km on a side and the sun is toward the upper right corner of the image. Hydrogen atoms represent the most abundant gas in the whole coma of the comet. They are produced when solar ultraviolet light breaks up molecules of water, the major constitutent of the nucleus of the comet. These images were taken as part of an observing program to study water photochemistry in comets. Measurements of hydrogen (H) and hydroxyl (OH) in the coma (or atmosphere) of Comet Hyakutake were also made using the Goddard High Resolution Spectrograph (GHRS) and the Faint Object Spectrograph (FOS). A self-consistent analysis of all the data shows that the water production rate of the comet was between 7 and 8 tons per second on the April 3 and 4. A theoretical model was used in the analysis which accounts for the detailed physics and chemistry of the photochemical destruction of the water, the production of the H and OH, and their expansion in the coma (or atmosphere) of the comet. The model matched the velocity measurements of hydrogen atoms made using the high spectral resolution capabilities of the GHRS instrument. The importance of such a detailed model is that is permits the accurate calculation of the production rate of water from observations of H and OH. The inner yellow region near the center of the red dust image is dominated by the contribution from the dust which shows sunward directed spiral jets toward the upper right, and the thin straight particle trail pointing toward the lower left. The trail was a permanent feature of the comet around the time of its close approach to the earth in late March and early April. Also barely visible just beyond the lower left end of the trail are two of the many condensations which were seen to travel slowly down the tail are are believed to be clumps of material released from the nucleus. The inner white region of the blue image appears to show that the hydrogen atoms like the dust might be preferentially ejected toward the sunward or day side of the nucleus. However, this is not true. The asymmetric ultraviolet radiation pattern is produced by a roughly spherical distribution of hydrogen atoms because they are so efficient at scattering the incoming solar ultraviolet light. The atoms on the sunward side actually shadow the atoms on the tailward or night side of the coma. The same detailed model analysis of the coma which explains the expansion of the hydrogen atoms in the coma also explains the appearance of the image. The team was lead by Michael Combi, The University of Michigan, and included Michael Brown, California Institute of Technology, Paul Feldman, Johns Hopkins University, H. Uwe Keller of the Max Planck Institute, Lindau, Robert Meier of the Naval Research Laboratory, and William Smyth of Atmospheric and Environmental Research, Inc. Credit: M.R. Combi (The University of Michigan)

Time-dependent first-principles study of angle-resolved secondary electron emission from atomic sheets

NASA Astrophysics Data System (ADS)

Ueda, Yoshihiro; Suzuki, Yasumitsu; Watanabe, Kazuyuki

2018-02-01

Angle-resolved secondary electron emission (ARSEE) spectra were analyzed for two-dimensional atomic sheets using a time-dependent first-principles simulation of electron scattering. We demonstrate that the calculated ARSEE spectra capture the unoccupied band structure of the atomic sheets. The excitation dynamics that lead to SEE have also been revealed by the time-dependent Kohn-Sham decomposition scheme. In the present study, the mechanism for the experimentally observed ARSEE from atomic sheets is elucidated with respect to both energetics and the dynamical aspects of SEE.

Quantizing the electromagnetic field near two-sided semitransparent mirrors

NASA Astrophysics Data System (ADS)

Furtak-Wells, Nicholas; Clark, Lewis A.; Purdy, Robert; Beige, Almut

2018-04-01

This paper models light scattering through flat surfaces with finite transmission, reflection, and absorption rates, with wave packets approaching the mirror from both sides. While using the same notion of photons as in free space, our model also accounts for the presence of mirror images and the possible exchange of energy between the electromagnetic field and the mirror surface. To test our model, we derive the spontaneous decay rate and the level shift of an atom in front of a semitransparent mirror as a function of its transmission and reflection rates. When considering limiting cases and using standard approximations, our approach reproduces well-known results but it also paves the way for the modeling of more complex scenarios.

Phase stability and lattice thermal conductivity reduction in CoSb{sub 3} skutterudites, doped with chalcogen atoms

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

Battabyal, M., E-mail: manjusha.battabyal@project.arci.res.in; Priyadarshini, B.; Gopalan, R.

We report a significant reduction in the lattice thermal conductivity of the CoSb{sub 3} skuttertudites, doped with chalcogen atoms. Te/Se chalcogen atoms doped CoSb{sub 3} skutterudite samples (Te{sub 0.1}Co{sub 4}Sb{sub 12}, Se{sub 0.1}Co{sub 4}Sb{sub 12}, Te{sub 0.05}Se{sub 0.05}Co{sub 4}Sb{sub 12}) are processed by ball milling and spark plasma sintering. X-ray diffraction data combined with energy dispersive X-ray spectra indicate the doping of Te/Se chalcogen atoms in the skutterudite. The temperature dependent X-ray diffraction confirms the stability of the Te/Se doped CoSb{sub 3} skutterudite phase and absence of any secondary phase in the temperature range starting from 300 K to 773more » K. The Raman spectroscopy reveals that different chalcogen dopant atoms cause different resonant optical vibrational modes between the dopant atom and the host CoSb{sub 3} skutterudite lattice. These optical vibrational modes do scatter heat carrying acoustic phonons in a different spectral range. It was found that among the Te/Se chalcogen atoms, Te atoms alter the host CoSb{sub 3} skutterudite lattice vibrations to a larger extent than Se atoms, and can potentially scatter more Sb related acoustic phonons. The Debye model of lattice thermal conductivity confirms that the resonant phonon scattering has important contributions to the reduction of lattice thermal conductivity in CoSb{sub 3} skutterudites doped with Te/Se chalcogen atoms. Lattice thermal conductivity ∼ 0.9 W/mK at 773 K is achieved in Te{sub 0.1}Co{sub 4}Sb{sub 12} skutterudites, which is the lowest value reported so far in CoSb{sub 3} skutterudites, doped with single Te chalcogen atom.« less

Semiclassical multi-phonon theory for atom-surface scattering: Application to the Cu(111) system

NASA Astrophysics Data System (ADS)

Daon, Shauli; Pollak, Eli

2015-05-01

The semiclassical perturbation theory of Hubbard and Miller [J. Chem. Phys. 80, 5827 (1984)] is further developed to include the full multi-phonon transitions in atom-surface scattering. A practically applicable expression is developed for the angular scattering distribution by utilising a discretized bath of oscillators, instead of the continuum limit. At sufficiently low surface temperature good agreement is found between the present multi-phonon theory and the previous one-, and two-phonon theory derived in the continuum limit in our previous study [Daon, Pollak, and Miret-Artés, J. Chem. Phys. 137, 201103 (2012)]. The theory is applied to the measured angular distributions of Ne, Ar, and Kr scattered from a Cu(111) surface. We find that the present multi-phonon theory substantially improves the agreement between experiment and theory, especially at the higher surface temperatures. This provides evidence for the importance of multi-phonon transitions in determining the angular distribution as the surface temperature is increased.

Role of initial coherence in the generation of harmonics and sidebands from a strongly driven two-level atom

NASA Astrophysics Data System (ADS)

Gauthey, F. I.; Keitel, C. H.; Knight, P. L.; Maquet, A.

1995-07-01

We investigate the coherent and incoherent contributions of the scattering spectrum of strongly driven two-level atoms as a function of the initial preparation of the atomic system. The initial ``phasing'' of the coherent superposition of the excited and ground states is shown to influence strongly the generation of both harmonics and hyper-Raman lines. In particular, we point out conditions under which harmonic generation can be inhibited at the expense of the hyper-Raman lines. Our numerical findings are supported by approximate analytical evaluation in the dressed state picture.

I Situ Surface X-Ray Diffraction Studies of Electrochemically Deposited Monolayers

NASA Astrophysics Data System (ADS)

Yee, Dennis

1995-01-01

In situ x-ray diffraction has been used to determine the detailed atomic structure of electrochemically deposited lead, thallium, and bismuth monolayers on the silver (111) electrode surface. A review of our previously published lead and thallium monolayer results and the first in situ surface x-ray crystallographic study of the bismuth monolayer structure is presented. The crystallographic analysis of the bismuth Bragg rod intensities and the interference between the bismuth Bragg rod and silver crystal truncation rod scattering were used to determine the detailed atomic structure of the bismuth on silver (111) system at the liquid-solid interface. Our previous in situ x-ray diffraction studies showed that the bismuth monolayer lattice is rectangular and uniaxially incommensurate with the underlying hexagonal silver surface. A crystallographic analysis of the measured structure factor magnitudes reveals that the monolayer forms chains of atoms on the silver surface, similar to the bulk Bi(110)_{rh} plane, with a near neighbor distance of 3.12 +/- 0.01 A and a bond angle of 93 +/- 1^circ, consistent with the bulk Bi(110) _{rh} plane values. The crystallographic refinement also shows that the bismuth monolayer atoms are anisotropically disordered with a rms disorder of 0.25 +/- 0.03 A in the incommensurate direction and 0.09 +/- 0.03 A rms in the commnensurate direction. The interference between the Bi(20) Bragg rod and the Ag(10L)_ {h} crystal truncation rod scattering reveals that one set of bismuth atoms is registered near the bridge sites of the silver (111) surface while another set is registered near the 3-fold hollow sites. In addition, the Bi-Ag d-spacing (3.1 +/- 0.1 A) is found to be consistent with the bulk bismuth near neighbor distance. The bismuth z-direction rms disorder (1.01 +/- 0.08 A) is found to be dominated by the roughness of the underlying silver (sigma_{Ag} = 0.9 +/- 0.1 A rms). Using the estimated bismuth-bismuth spring constant of 1.41 +/- 0.07 eV/A^2 from our measured bismuth two-dimensional compressibility, two simple models are used to try and understand the origin of the anisotropic disorder. A simple two-dimensional isotropic thermal fluctuation model shows that thermal fluctuations are not large enough to account for all of the measured excess disorder in the incommensurate direction. A simple one-dimensional Frenkel-Kontorova model shows that the substrate-induced disorder can account for the anisotropic disorder, assuming a substrate sinusoidal potential strength of 0.35 +/- 0.02 eV.

“Glass-like” thermal conductivity gradually induced in thermoelectric Sr{sub 8}Ga{sub 16}Ge{sub 30} clathrate by off-centered guest atoms

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

Christensen, Sebastian; Schmøkel, Mette Stokkebro; Borup, Kasper Andersen

The origin of the “glass-like” plateau in thermal conductivity of inorganic type I clathrates has been debated for more than a decade. Here, it is demonstrated that the low temperature thermal conductivity of Sr{sub 8}Ga{sub 16}Ge{sub 30} can be controlled by the synthesis method: A flux-grown sample has a “glass-like” plateau in thermal conductivity at low temperature, while a zone-melted sample instead has a crystalline peak. A combination of flux-growth and zone-melting produces an intermediate thermal conductivity. In a comprehensive study of three single crystal samples, it is shown by neutron diffraction that the transition from crystalline peak to “glass-like”more » plateau is related to an increase in Sr guest atom off-centering distance from 0.24 Å to 0.43 Å. By modifying ab initio calculated force constants for the guest atom to an isotropic model, we reproduce both measured heat capacity and inelastic neutron scattering data. The transition from peak to plateau in the thermal conductivity can be modeled by a combined increase of Rayleigh and disorder scattering. Measurement of heat capacity refutes simple models for tunneling of Sr between off-center sites. Furthermore, the electronic properties of the same samples are characterized by Hall carrier density, Seebeck coefficient, and resistivity. The present comprehensive analysis excludes tunneling and charge carrier scattering as dominant contributors to the “glass-like” plateau. The increased guest atom off-centering distance controlled by synthesis provides a possible microscopic mechanism for reducing the low temperature thermal conductivity of clathrates.« less

Spectroscopic and DFT study of atenolol and metoprolol and their copper complexes

NASA Astrophysics Data System (ADS)

Cozar, O.; Szabó, L.; Cozar, I. B.; Leopold, N.; David, L.; Căinap, C.; Chiş, V.

2011-05-01

IR, Raman and surface-enhanced Raman scattering (SERS) spectra of atenolol (ATE) and metoprolol (MET) were recorded and assigned on the basis of density functional theory (DFT) calculations. A reliable assignment of vibrational IR and Raman bands of the two compounds was possible by a proper choice of models used in quantum chemical calculations. Both molecules are adsorbed to the silver surface mainly through the oxygen atoms and π-electrons of the phenyl ring. The coordination mode of the metal ions in Cu(II)-ATE and -MET compounds was also derived from IR and EPR spectra. EPR spectra give evidence for a square-planar arrangement around the copper (II) ion in the case of Cu-ATE complex, with a N 2O 2 chromophore. Only oxygen atoms are involved in the cooper coordination for Cu-MET complex, and two types of local symmetries with d and d as ground states for paramagnetic electron coexist.

New integrable model of propagation of the few-cycle pulses in an anisotropic microdispersed medium

NASA Astrophysics Data System (ADS)

Sazonov, S. V.; Ustinov, N. V.

2018-03-01

We investigate the propagation of the few-cycle electromagnetic pulses in the anisotropic microdispersed medium. The effects of the anisotropy and spatial dispersion of the medium are created by the two sorts of the two-level atoms. The system of the material equations describing an evolution of the states of the atoms and the wave equations for the ordinary and extraordinary components of the pulses is derived. By applying the approximation of the sudden excitation to exclude the material variables, we reduce this system to the single nonlinear wave equation that generalizes the modified sine-Gordon equation and the Rabelo-Fokas equation. It is shown that this equation is integrable by means of the inverse scattering transformation method if an additional restriction on the parameters is imposed. The multisoliton solutions of this integrable generalization are constructed and investigated.

Interference and partial which-way information: A quantitative test of duality in two-atom resonance

NASA Astrophysics Data System (ADS)

Abranyos, Y.; Jakob, M.; Bergou, J.

2000-01-01

We propose for the experimental verification of an inequality concerning wave-particle duality by Englert [Phys. Rev. Lett. 77, 2154 (1996)] relating (or setting) an upper limit on distinguishability and visibility in a two-way interferometer. The inequality, quantifies the concept of wave-particle duality. The considered two-way interferometer is a Young's double-slit experiment involving two four-level atoms and is a slightly modified version of that of the recent experiment by Eichmann et al. [Phys. Rev. Lett. 70, 2359 (1993)]. The fringe visibility depends on the detected polarization direction of the scattered light and a read out of the internal state of one of the two atoms provides a partial which-way information.

Direct comparison of Fe-Cr unmixing characterization by atom probe tomography and small angle scattering

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

Couturier, Laurent, E-mail: laurent.couturier55@ho

The fine microstructure obtained by unmixing of a solid solution either by classical precipitation or spinodal decomposition is often characterized either by small angle scattering or atom probe tomography. This article shows that a common data analysis framework can be used to analyze data obtained from these two techniques. An example of the application of this common analysis is given for characterization of the unmixing of the Fe-Cr matrix of a 15-5 PH stainless steel during long-term ageing at 350 °C and 400 °C. A direct comparison of the Cr composition fluctuations amplitudes and characteristic lengths obtained with both techniquesmore » is made showing a quantitative agreement for the fluctuation amplitudes. The origin of the discrepancy remaining for the characteristic lengths is discussed. - Highlights: •Common analysis framework for atom probe tomography and small angle scattering •Comparison of same microstructural characteristics obtained using both techniques •Good correlation of Cr composition fluctuations amplitudes from both techniques •Good correlation of Cr composition fluctuations amplitudes with classic V parameter.« less

A Comparison between 3D Model Results Using Two Different Collision Schemes: Forward Scattering vs. Hard Sphere Collision

NASA Astrophysics Data System (ADS)

Lee, Y.; Combi, M. R.; Tenishev, V.; Bougher, S. W.; Johnson, R. E.; Tully, C.

2016-12-01

The recent observations of the Martian geomorphology suggest that water has played a critical role in forming the present status of the Martian atmosphere and environment. The inventory of water has been depleted throughout the planet's geologic time via various mechanisms from the surface to the uppermost atmosphere where the Sun-Mars interaction occurs. During the current epoch, dissociative recombination of O2+ is suggested as the main nonthermal mechanism that regulates the escape of atomic O, forming the hot O corona. A nascent hot O atom produced deep in the thermosphere undergoes collisions with the background thermal species, where the particle can lose energy and become thermalized before it reaches the collisionless regime and escape. The major hot O collisions with the background species that contribute to the thermalization of hot O are Ohot-Ocold, Ohot-CO2,cold, Ohot-COcold, and Ohot-N2,cold. In order to describe these collisions, there have been different collisions schemes used by the previous models. One of the most realistic descriptions involves using angular differential cross sections, and the simplest approach is using isotropic collision cross sections. Here, we present a comparison between the 3D model results using two different collision schemes to find equivalent hard sphere collision cross sections that satisfy the effects from using forward scattering cross sections. We adapted the newly calculated angular differential cross sections to the major hot O collisions. The hot O corona is simulated by coupling our Mars application of the 3D Adaptive Mesh Particle Simulator (M-AMPS) [Tenishev et al., 2008, 2013] and the Mars Global Ionosphere-Thermosphere Model (M-GITM) [Bougher et al., 2015].

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

Brock, Billy C.; Allen, Steven E.

The monopulse response of radar systems utilizing a short-focal-length offset-fed parabolic reflector can be compromised by depolarization of the signal by the target and by multipath scattering from nearby objects. The polarimetric behavior of this type of antenna is examined. The use of a shroud to reduce multipath interaction with nearby objects is also described. The mechanism through which man-made targets can introduce cross-polarization components into the scattered field is explained. Two kinds of polarization filters, suitable for linear polarization, are described for mitigating the effects of depolarization due to cross-polarization scattering. The benefit of the application of a polarizationmore » filter is demonstrated by modeling a monopulse radar system viewing a dihedral corner reflector. The model demonstrates dramatic performance improvement when the filter is used, showing that usable performance can be achieved even when the target depolarization is so severe that the cross-polarized signal is more than an order of magnitude stronger than the desired co-polarized signal. Relevant and useful reference material is also included in the form of appendices describing the relationship between different polarization representations and demonstrating the conditions under which Maxwell's equations can be considered to be scale-invariant. Acknowledgements This report is the result of a Cooperative Research and Development Agreement (CRADA) between Sandia National Laboratories and General Atomics Aeronautical Systems, Inc. -- CRADA No. SC08/01749. 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 Nuclear Security Administration under contract DE-AC04-94AL85000. General Atomics Aeronautical Systems, Inc. (GA-ASI), an affiliate of privately-held General Atomics, is a leading manufacturer of Remotely Piloted Aircraft (RPA) systems, radars, and electro-optic and related mission systems, including the Predator (r) /Gray Eagle-series and Lynx (r) Multi-mode Radar. - 4 -« less

A measurement of the angular distribution of 5 eV atomic oxygen scattered off a solid surface in earth orbit

NASA Technical Reports Server (NTRS)

Gregory, John C.; Peters, Palmer N.

1986-01-01

The angular distribution of 5 eV atomic oxygen scattered off a polished vitreous carbon surface was measured on a recent Space Shuttle flight. The experimental apparatus was of novel design, completely passive, and used thin silver films as the recording device for oxygen atoms. Most of the incident oxygen was contained in the reflected beam and remained in an active form and probably still atoms. Allowance was made for 12 percent loss of incident atoms which are converted to CO at the carbon surface. The scattered distribution which is wide lobular, peaking 15 deg in the forward direction, shows almost but not quite full accommodation.

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

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

Microscopic model with temperature-dependent interactions for the free molecule and for the trigonal phase of benzil

NASA Astrophysics Data System (ADS)

Zieliński, P.; More, M.; Cochon, E.; Lefebvre, J.

1996-03-01

The molecule of benzil (diphenylethanedione, C14H10O2) has been approximated by a system of rigid segments to model the lowest-frequency part of its vibrational spectrum. The interactions of internal degrees of freedom have been described with the use of phenomenological force constants. The structure of the trigonal (P3121) phase has then been modelled by means of a temperature-dependent atom-atom potential based on thermal motions of atoms. The potential gives the correct account of the softening of an E-symmetry, zone-center mode which underlies the phase transition to the low-temperature monoclinic phase (P21). The low-frequency modes at the zone center, supposed until now to be difference overtones, have been shown to result from a coupling between internal and external degrees of freedom. A low-frequency soft mode at the point M of the zone border has been found, which explains the behavior of observed peaks in diffuse x-ray scattering experiments. The values and the temperature evolution of the effective elastic constants calculated within the model are in a very good agreement with the results of ultrasonic and Brillouin scattering data. The model has been shown insufficient in the description of dielectric and piezoelectric properties of benzil.

Thickness dependence of scattering cross-sections in quantitative scanning transmission electron microscopy.

PubMed

Martinez, G T; van den Bos, K H W; Alania, M; Nellist, P D; Van Aert, S

2018-04-01

In quantitative scanning transmission electron microscopy (STEM), scattering cross-sections have been shown to be very sensitive to the number of atoms in a column and its composition. They correspond to the integrated intensity over the atomic column and they outperform other measures. As compared to atomic column peak intensities, which saturate at a given thickness, scattering cross-sections increase monotonically. A study of the electron wave propagation is presented to explain the sensitivity of the scattering cross-sections. Based on the multislice algorithm, we analyse the wave propagation inside the crystal and its link to the scattered signal for the different probe positions contained in the scattering cross-section for detector collection in the low-, middle- and high-angle regimes. The influence to the signal from scattering of neighbouring columns is also discussed. Copyright © 2018 Elsevier B.V. All rights reserved.

Ultra-cold molecules in an atomic Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Wynar, Roahn Helden

2000-08-01

This thesis is about photoassociation of Bose-condensed 87Rb. Most importantly we report that state selected 87Rb2 molecules were created at rest in a condensate of 87Rb using two-photon photoassociation. Additionally, we have identified three weakly bound states of the 87Rb2 S+u3 , potential for the |1, -1> + |1, - 1> collisional channel. The binding energies of these states are 529.4 +/- .07, 636.0094 +/- .0012, and 24.24 +/- .01 MHz respectively. We have also carried out a detailed study of the density dependence of the shift and width of the two-photon lineshape. This shift and width is modeled using the theory of Bohn and Julienne [34] and in addition to the precise measurement of binding energy we also report the first measurement of an atom molecule scattering length, aam, which we conclude is -180 +/- 150 a0, and the inelastic collision rate, Kinel < 8 × 10-11 cm-3/s. Stimulated Raman free bound coupling in an atomic Bose- Einstein condensate may lead to the formation of a molecular condensate. In order to evaluate this possibility we present a many-body quantum mean field theory of a Bose-Einstein condensate that includes a density dependent coherent coupling between atoms and molecules. This theory yields two coupled equations, one for the evolution of atomic condensate amplitude and one for the evolution of molecular condensate amplitude. The nature of the atomic-molecular condensate evolution is shown to depend on six, model parameters including the coherent coupling, given by cn . The other five parameters can be interpreted as light-shifts and incoherent loss rates. We present a calculation intended to estimate the values of these six parameters for the 87Rb - 87Rb 2 system. Based on the results of this calculation we identify two locations in the 87Rb2 spectrum where coherent transfer of population from atomic condensate to molecular condensate is plausible. Finally, we examine the credibility of the theoretical model used to estimate the six parameters used by the mean field theory. By comparing the measured Stark shifts of two-color resonances with predictions based on our theoretical model we conclude that the model is satisfactory for the v = 37 level of the S+u3 potential. This work also describes the experimental details of stabilizing a Coherent 899-01 Ti:Saphire laser and the experimental methods important to executing photoassociation in a time-averaged-orbiting potential (TOP) trap.

Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

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

Kharchenko, V.F., E-mail: vkharchenko@bitp.kiev.ua

2015-04-15

The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determinemore » the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities.« less

Quantum trajectories in elastic atom-surface scattering: threshold and selective adsorption resonances.

PubMed

Sanz, A S; Miret-Artés, S

2005-01-01

The elastic resonant scattering of He atoms off the Cu(117) surface is fully described with the formalism of quantum trajectories provided by Bohmian mechanics. Within this theory of quantum motion, the concept of trapping is widely studied and discussed. Classically, atoms undergo impulsive collisions with the surface, and then the trapped motion takes place covering at least two consecutive unit cells. However, from a Bohmian viewpoint, atom trajectories can smoothly adjust to the equipotential energy surface profile in a sort of sliding motion; thus the trapping process could eventually occur within one single unit cell. In particular, both threshold and selective adsorption resonances are explained by means of this quantum trapping considering different space and time scales. Furthermore, a mapping between each region of the (initial) incoming plane wave and the different parts of the diffraction and resonance patterns can be easily established, an important issue only provided by a quantum trajectory formalism. (c) 2005 American Institute of Physics.

Positron total scattering cross-sections for alkali atoms

NASA Astrophysics Data System (ADS)

Sinha, Nidhi; Singh, Suvam; Antony, Bobby

2018-01-01

Positron-impact total scattering cross-sections for Li, Na, K, Rb, Cs and Fr atoms are calculated in the energy range from 5-5000 eV employing modified spherical complex optical potential formalism. The main aim of this work is to apply this formalism to the less studied positron-target collision systems. The results are compared with previous theoretical and experimental data, wherever available. In general, the present data show overall agreement and consistency with other results. Furthermore, we have done a comparative study of the results to investigate the effect of atomic size on the cross-sections as we descend through the group in the periodic table. We have also plotted a correlation graph of the present total cross-sections with polarizability and number of target electrons. The two correlation plots confirm the credibility and consistency of the present results. Besides, this is the first theoretical attempt to report positron-impact total cross-sections of alkali atoms over such a wide energy range.

Atomic and Molecular Beam Scattering: Characterizing Structure and Dynamics of Hybrid Organic-Semiconductor Interfaces and Introducing Novel Isotope Separation Techniques

NASA Astrophysics Data System (ADS)

Nihill, Kevin John

This thesis details a range of experiments and techniques that use the scattering of atomic beams from surfaces to both characterize a variety of interfaces and harness mass-specific scattering conditions to separate and enrich isotopic components in a mixture of gases. Helium atom scattering has been used to characterize the surface structure and vibrational dynamics of methyl-terminated Ge(111), thereby elucidating the effects of organic termination on a rigid semiconductor interface. Helium atom scattering was employed as a surface-sensitive, non-destructive probe of the surface. By means of elastic gas-surface diffraction, this technique is capable of providing measurements of atomic spacing, step height, average atomic displacement as a function of surface temperature, gas-surface potential well depth, and surface Debye temperature. Inelastic time-of-flight studies provide highly resolved energy exchange measurements between helium atoms and collective lattice vibrations, or phonons; a collection of these measurements across a range of incident kinematic parameters allowed for a thorough mapping of low-energy phonons (e.g., the Rayleigh wave) across the surface Brillouin zone and subsequent comparison with complementary theoretical calculations. The scattering of molecular beams - here, hydrogen and deuterium from methyl-terminated Si(111) - enables the measurement of the anisotropy of the gas-surface interaction potential through rotationally inelastic diffraction (RID), whereby incident atoms can exchange internal energy between translational and rotational modes and diffract into unique angular channels as a result. The probability of rotational excitations as a function of incident energy and angle were measured and compared with electronic structure and scattering calculations to provide insight into the gas-surface interaction potential and hence the surface charge density distribution, revealing important details regarding the interaction of H2 with an organic-functionalized semiconductor interface. Aside from their use as probes for surface structure and dynamics, atomic beam sources are also demonstrated to enable the efficient separation of gaseous mixtures of isotopes by means of diffraction and differential condensation. In the former method, the kinematic conditions for elastic diffraction result in an incident beam of natural abundance neon diffracting into isotopically distinct angles, resulting in the enrichment of a desired isotope; this purification can be improved by exploiting the difference in arrival times of the two isotopes at a given final angle. In the latter method, the identical incident velocities of coexpanded isotopes lead to minor but important differences in their incident kinetic energies, and thus their probability of adsorbing on a sufficiently cold surface, resulting in preferential condensation of a given isotope that depends on the energy of the incident beam. Both of these isotope separation techniques are made possible by the narrow velocity distribution and velocity seeding effect offered only by high-Mach number supersonic beam sources. These experiments underscore the utility of supersonically expanded atomic and molecular beam sources as both extraordinarily precise probes of surface structure and dynamics and as a means for high-throughput, non-dissociative isotopic enrichment methods.

Unambiguous determination of H-atom positions: comparing results from neutron and high-resolution X-ray crystallography.

PubMed

Gardberg, Anna S; Del Castillo, Alexis Rae; Weiss, Kevin L; Meilleur, Flora; Blakeley, Matthew P; Myles, Dean A A

2010-05-01

The locations of H atoms in biological structures can be difficult to determine using X-ray diffraction methods. Neutron diffraction offers a relatively greater scattering magnitude from H and D atoms. Here, 1.65 A resolution neutron diffraction studies of fully perdeuterated and selectively CH(3)-protonated perdeuterated crystals of Pyrococcus furiosus rubredoxin (D-rubredoxin and HD-rubredoxin, respectively) at room temperature (RT) are described, as well as 1.1 A resolution X-ray diffraction studies of the same protein at both RT and 100 K. The two techniques are quantitatively compared in terms of their power to directly provide atomic positions for D atoms and analyze the role played by atomic thermal motion by computing the sigma level at the D-atom coordinate in simulated-annealing composite D-OMIT maps. It is shown that 1.65 A resolution RT neutron data for perdeuterated rubredoxin are approximately 8 times more likely overall to provide high-confidence positions for D atoms than 1.1 A resolution X-ray data at 100 K or RT. At or above the 1.0sigma level, the joint X-ray/neutron (XN) structures define 342/378 (90%) and 291/365 (80%) of the D-atom positions for D-rubredoxin and HD-rubredoxin, respectively. The X-ray-only 1.1 A resolution 100 K structures determine only 19/388 (5%) and 8/388 (2%) of the D-atom positions above the 1.0sigma level for D-rubredoxin and HD-rubredoxin, respectively. Furthermore, the improved model obtained from joint XN refinement yielded improved electron-density maps, permitting the location of more D atoms than electron-density maps from models refined against X-ray data only.

The effect of driven electron-phonon coupling on the electronic conductance of a polar nanowire

NASA Astrophysics Data System (ADS)

Mardaani, Mohammad; Rabani, Hassan; Esmaili, Esmat; Shariati, Ashrafalsadat

2015-08-01

A semi-classical model is proposed to explore the effect of electron-phonon coupling on the coherent electronic transport of a polar chain which is confined between two rigid leads in the presence of an external electric field. To this end, we construct the model by means of Green's function technique within the nearest neighbor tight-binding and harmonic approximations. For a time-periodic electric field, the atomic displacements from the equilibrium positions are obtained precisely. The result is then used to compute the electronic transport properties of the chain within the Peierls-type model. The numerical results indicate that the conductance of the system shows interesting behavior in some special frequencies. For each special frequency, there is an electronic quasi-state in which the scattering of electrons by vibrating atoms reaches maximum. The system electronic conductance decreases dramatically at the strong electron-phonon couplings and low electron energies. In the presence of damping forces, the electron-phonon interaction has a less significant effect on the conductance.

Enhanced cooperativity for quantum-nondemolition-measurement–induced spin squeezing of atoms coupled to a nanophotonic waveguide

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

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to QND measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe.more » Thus, by proper choice of geometry, the ratio of good to bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nano fiber and a square waveguide. We nd, with about 2500 atoms using realistic experimental parameters, ~ 6:3 dB and ~ 13 dB of squeezing can be achieved on the nano fiber and square waveguide, respectively.« less

Enhanced cooperativity for quantum-nondemolition-measurement–induced spin squeezing of atoms coupled to a nanophotonic waveguide

DOE PAGES

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

2018-03-16

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to QND measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe.more » Thus, by proper choice of geometry, the ratio of good to bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nano fiber and a square waveguide. We nd, with about 2500 atoms using realistic experimental parameters, ~ 6:3 dB and ~ 13 dB of squeezing can be achieved on the nano fiber and square waveguide, respectively.« less

Enhanced cooperativity for quantum-nondemolition-measurement-induced spin squeezing of atoms coupled to a nanophotonic waveguide

NASA Astrophysics Data System (ADS)

Qi, Xiaodong; Jau, Yuan-Yu; Deutsch, Ivan H.

2018-03-01

We study the enhancement of cooperativity in the atom-light interface near a nanophotonic waveguide for application to quantum nondemolition (QND) measurement of atomic spins. Here the cooperativity per atom is determined by the ratio between the measurement strength and the decoherence rate. Counterintuitively, we find that by placing the atoms at an azimuthal position where the guided probe mode has the lowest intensity, we increase the cooperativity. This arises because the QND measurement strength depends on the interference between the probe and scattered light guided into an orthogonal polarization mode, while the decoherence rate depends on the local intensity of the probe. Thus, by proper choice of geometry, the ratio of good-to-bad scattering can be strongly enhanced for highly anisotropic modes. We apply this to study spin squeezing resulting from QND measurement of spin projection noise via the Faraday effect in two nanophotonic geometries, a cylindrical nanofiber and a square waveguide. We find that, with about 2500 atoms and using realistic experimental parameters, ˜6.3 and ˜13 dB of squeezing can be achieved on the nanofiber and square waveguide, respectively.

Criteria for applicability of the impulse approach to collisions

NASA Astrophysics Data System (ADS)

Sharma, Ramesh D.; Bakshi, Pradip M.; Sindoni, Joseph M.

1990-06-01

Using an exact formulation of impulse approach (IA) to atom-diatom collisions, we assess its internal consistency. By comparing the cross sections in the forward and reverse directions for the vibrational-rotational inelastic processes, using the half-on-the-shell (post and prior) models of the two-body t matrix, we show that in both cases the IA leads to a violation of the semidetailed balance (SDB) condition for small scattering angles. An off-shell model for the two-body t matrix, which preserves SDB, is shown to have other serious shortcomings. The cross sections are studied quantitatively as a function of the relative translational energy and the mass of the incident particle, and criteria discussed for the applicability of IA.

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

Sharma, R.D.; Bakshi, P.M.; Sindoni, J.M.

Using an exact formulation of impulse approach (IA) to atom-diatom collisions, we assess its internal consistency. By comparing the cross sections in the forward and reverse directions for the vibrational-rotational inelastic processes, using the half-on-the-shell (post and prior) models of the two-body {ital t} matrix, we show that in both cases the IA leads to a violation of the semidetailed balance (SDB) condition for small scattering angles. An off-shell model for the two-body {ital t} matrix, which preserves SDB, is shown to have other serious shortcomings. The cross sections are studied quantitatively as a function of the relative translational energymore » and the mass of the incident particle, and criteria discussed for the applicability of IA.« less

A phenomenological π-p scattering length from pionic hydrogen

NASA Astrophysics Data System (ADS)

Ericson, T. E. O.; Loiseau, B.; Wycech, S.

2004-07-01

We derive a closed, model independent, expression for the electromagnetic correction factor to a phenomenological hadronic scattering length ah extracted from a hydrogenic atom. It is obtained in a non-relativistic approach and in the limit of a short ranged hadronic interaction to terms of order α2logα using an extended charge distribution. A hadronic πN scattering length ahπ-p=0.0870(5)mπ-1 is deduced leading to a πNN coupling constant from the GMO relation gc2/(4π)=14.04(17).

Monte Carlo Computational Modeling of the Energy Dependence of Atomic Oxygen Undercutting of Protected Polymers

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Stueber, Thomas J.; Norris, Mary Jo

1998-01-01

A Monte Carlo computational model has been developed which simulates atomic oxygen attack of protected polymers at defect sites in the protective coatings. The parameters defining how atomic oxygen interacts with polymers and protective coatings as well as the scattering processes which occur have been optimized to replicate experimental results observed from protected polyimide Kapton on the Long Duration Exposure Facility (LDEF) mission. Computational prediction of atomic oxygen undercutting at defect sites in protective coatings for various arrival energies was investigated. The atomic oxygen undercutting energy dependence predictions enable one to predict mass loss that would occur in low Earth orbit, based on lower energy ground laboratory atomic oxygen beam systems. Results of computational model prediction of undercut cavity size as a function of energy and defect size will be presented to provide insight into expected in-space mass loss of protected polymers with protective coating defects based on lower energy ground laboratory testing.

Introduction to the Contributions of A. Temkin and R. J. Drachman to Atomic Physics

NASA Technical Reports Server (NTRS)

Bhatia, A.K.

2007-01-01

Their work, as is the work of most atomic theorists, is concerned with solving the Schroedinger equation accurately for wave function in cases where there is no exact analytical solution. In particular, Temkin is associated with electron scattering from atoms and ions. When he started there already were a number of methods to study the scattering of electrons from atoms.

Collisional redistribution of radiation. II - The effects of degeneracy on the equations of motion for the density matrix. III - The equation of motion for the correlation function and the scattered spectrum

NASA Technical Reports Server (NTRS)

Burnett, K.; Cooper, J.

1980-01-01

The effect of correlations between an absorber atom and perturbers in the binary-collision approximation are applied to degenerate atomic systems. A generalized absorption profile which specifies the final state of the atom after an absorption event is related to the total intensities of Rayleigh scattering and fluorescence from the atom. It is suggested that additional dynamical information to that obtainable from ordinary absorption experiments is required in order to describe redistributed atomic radiation. The scattering of monochromatic radiation by a degenerate atom is computed in a binary-collision approximation; an equation of motion is derived for the correlation function which is valid outside the quantum-regression regime. Solutions are given for the weak-field conditions in terms of generalized absorption and emission profiles that depend on the indices of the atomic multipoles.

Semiempirical potentials for positron scattering by atoms

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

Assafrao, Denise; Walters, H. R. J.; Arretche, Felipe

2011-08-15

We report calculations of differential and integral cross sections for positron scattering by noble gas and alkaline-earth atoms within the same methodology. The scattering potentials are constructed by scaling adiabatic potentials so that their minima coincide with the covalent radii of the target atoms. Elastic differential and integral cross sections are calculated for Ne, Ar, Be, and Mg, and the results are very close to experimental and best theoretical data. Particularly, elastic differential cross sections for Be and Mg at low energies are reported.

Experimental and theoretical electron-scattering cross-section data for dichloromethane

NASA Astrophysics Data System (ADS)

Krupa, K.; Lange, E.; Blanco, F.; Barbosa, A. S.; Pastega, D. F.; Sanchez, S. d'A.; Bettega, M. H. F.; García, G.; Limão-Vieira, P.; Ferreira da Silva, F.

2018-04-01

We report on a combination of experimental and theoretical investigations into the elastic differential cross sections (DCSs) and integral cross sections for electron interactions with dichloromethane, C H2C l2 , in the incident electron energy over the 7.0-30 eV range. Elastic electron-scattering cross-section calculations have been performed within the framework of the Schwinger multichannel method implemented with pseudopotentials (SMCPP), and the independent-atom model with screening-corrected additivity rule including interference-effects correction (IAM-SCAR+I). The present elastic DCSs have been found to agree reasonably well with the results of IAM-SCAR+I calculations above 20 eV and also with the SMC calculations below 30 eV. Although some discrepancies were found for 7 eV, the agreement between the two theoretical methodologies is remarkable as the electron-impact energy increases. Calculated elastic DCSs are also reported up to 10000 eV for scattering angles from 0° to 180° together with total cross section within the IAM-SCAR+I framework.

The fully relativistic implementation of the convergent close-coupling method

NASA Astrophysics Data System (ADS)

Bostock, Christopher James

2011-04-01

The calculation of accurate excitation and ionization cross sections for electron collisions with atoms and ions plays a fundamental role in atomic and molecular physics, laser physics, x-ray spectroscopy, plasma physics and chemistry. Within the veil of plasma physics lie important research areas affiliated with the lighting industry, nuclear fusion and astrophysics. For high energy projectiles or targets with a large atomic number it is presently understood that a scattering formalism based on the Dirac equation is required to incorporate relativistic effects. This tutorial outlines the development of the relativistic convergent close-coupling (RCCC) method and highlights the following three main accomplishments. (i) The inclusion of the Breit interaction, a relativistic correction to the Coulomb potential, in the RCCC method. This led to calculations that resolved a discrepancy between theory and experiment for the polarization of x-rays emitted by highly charged hydrogen-like ions excited by electron impact (Bostock et al 2009 Phys. Rev. A 80 052708). (ii) The extension of the RCCC method to accommodate two-electron and quasi-two-electron targets. The method was applied to electron scattering from mercury. Accurate plasma physics modelling of mercury-based fluorescent lamps requires detailed information on a large number of electron impact excitation cross sections involving transitions between various states (Bostock et al 2010 Phys. Rev. A 82 022713). (iii) The third accomplishment outlined in this tutorial is the restructuring of the RCCC computer code to utilize a hybrid OpenMP-MPI parallelization scheme which now enables the RCCC code to run on the latest high performance supercomputer architectures.

Quantum scattering problem without partial-wave analysis

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

Melezhik, V. S., E-mail: melezhik@theor.jinr.ru

2013-02-15

We have suggested a method for treating different quantum few-body dynamics without traditional using of the partial-wave analysis. It happened that this approach was very efficient in quantitative analysis of low-dimensional ultracold few-body systems arising in confined geometry of atomic traps. Here we discuss its application to a recently suggested mechanism of resonant molecule formation in confined two-component atomic mixture with transferring the energy release to the center-of-mass excitation of forming molecules. The author considers this result as one of the most significant in his scientific carrier which started from the model of resonant muonic molecule formation [S.I. Vinitsky etmore » al., Sov. Phys. JETP 47, 444 (1978)], one of the most citing works of S.I. Vinitsky.« less

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

Dubey, P., E-mail: purushd@barc.gov.in; Sharma, V. K.; Mitra, S.

Synthetic hydroxyapatite (HAp) is an important material in biomedical engineering due to its excellent biocompatibility and bioactivity. Here we report dynamics of cetyltrimethylammonium bromide (CTAB) in HAp composite, prepared by co-precipitation method, as studied by quasielastic neutron scattering (QENS) technique. It is found that the observed dynamics involved two time scales associated with fast torsional motion and segmental motion of the CTAB monomers. In addition to segmental motion of the hydrogen atoms, few undergo torsional motion as well. Torsional dynamics was described by a 2-fold jump diffusion model. The segmental dynamics of CTAB has been described assumimg the hydrogen atomsmore » undergoing diffusion inside a sphere of confined volume. While the diffusivity is found to increase with temperature, the spherical volumes within which the hydrogen atoms are undergoing diffusion remain almost unchanged.« less

Modulated Electron Emission by Scattering-Interference of Primary Electrons

NASA Astrophysics Data System (ADS)

Valeri, Sergio; di Bona, Alessandro

We review the effects of scattering-interference of the primary, exciting beam on the electron emission from ordered atomic arrays. The yield of elastically and inelastically backscattered electrons, Auger electrons and secondary electrons shows a marked dependence on the incidence angle of primary electrons. Both the similarity and the relative importance of processes experienced by incident and excident electrons are discussed. We also present recent studies of electron focusing and defocusing along atomic chains. The interplay between these two processes determines the in-depth profile of the primary electron intensity anisotropy. Finally, the potential for surface-structural studies and limits for quantitative analysis are discussed, in comparison with the Auger electron diffraction (AED) and photoelectron diffraction (PD) techniques.

Spontaneous Raman scattering as a high resolution XUV radiation source

NASA Technical Reports Server (NTRS)

Rothenberg, J. E.; Young, J. F.; Harris, S. E.

1983-01-01

A type of high resolution XUV radiation source is described which is based upon spontaneous anti-Stokes scattering of tunable incident laser radiation from atoms excited to metastable levels. The theory of the source is summarized and two sets of experiments using He (1s2s)(1)S atoms, produced in a cw hollow cathode and in a pulsed high power microwave discharge, are discussed. The radiation source is used to examine transitions originating from the 3p(6) shell of potassium. The observed features include four previously unreported absorption lines and several sharp interferences of closely spaced autoionizing lines. A source linewidth of about 1.9 cm(-1) at 185,000 cm(-1) is demonstrated.

Waveguide transport mediated by strong coupling with atoms

NASA Astrophysics Data System (ADS)

Cheng, Mu-Tian; Xu, Jingping; Agarwal, Girish S.

2017-05-01

We investigate single-photon scattering properties in a one-dimensional waveguide coupled to a quantum emitter's chain with dipole-dipole interaction (DDI). The photon transport is extremely sensitive to the location of the evanescently coupled atoms. The analytical expressions of reflection and transmission amplitudes for the chain containing two emitters with DDI are deduced by using a real-space Hamiltonian. Two cases, where the two emitters symmetrically or asymmetrically couple to the waveguide, are discussed in detail. It shows that the reflection and transmission typical spectra split into two peaks due to the DDI. The Fano minimum in the spectra can be used to estimate the strength of the DDI. Furthermore, the DDI makes spectra strongly asymmetric and creates a transmission window in the region where there was zero transmission. The scattering spectra for the chain consisting of multiple emitters are also given. Our key finding is that DDI can broaden the frequency bandwidth for high reflection when the chain consists of many emitters.

Is localized infrared spectroscopy now possible in the electron microscope?

PubMed

Rez, Peter

2014-06-01

The recently developed in-column monochromators make it possible to record energy-c spectra with resolutions better than 30 meV from nanometer-sized regions. It should therefore in principle be possible to detect localized vibrational excitations. The scattering geometry in the electron microscope means that bond stretching in the specimen plane or longitudinal optic phonons dominate the scattering. Most promising for initial studies are vibrations with energies between 300 and 400 meV from hydrogen bonded to other atoms. Estimates of the scattering cross-sections on the basis of a simple model show that they are about the same as inner shell scattering cross-sections. Cross-sections also increase with charge transfer between the atoms, and theory incorporating realistic charge distributions shows that signal/noise is the only limitation to high-resolution imaging. Given the magnitude of the scattering cross-sections, minimizing the tail of the zero-loss peak is just as important as achieving a small-width at half-maximum. Improvements in both resolution and controlling the zero-loss tail will be necessary before it is practical to detect optic phonons in solids between 40 and 60 meV.

Resonance fluorescence spectrum in a two-band photonic bandgap crystal

NASA Astrophysics Data System (ADS)

Lee, Ray-Kuang; Lai, Yinchieh

2003-05-01

Steady state resonance fluorescence spectra from a two-level atom embedded in a photonic bandgap crystal and resonantly driven by a classical pump light are calculated. The photonic crystal is considered to be with a small bandgap which is in the order of magnitude of the Rabi frequency and is modeled by the anisotropic two-band dispersion relation. Non-Markovian noises caused by the non-uniform distribution of photon density states near the photonic bandgap are taken into account by a new approach which linearizes the optical Bloch equations by using the Liouville operator expansion. Fluorescence spectra that only exhibit sidebands of the Mollow triplet are found, indicating that there is no coherent Rayleigh scattering process.

Atomic-level structural correlations across the morphotropic phase boundary of a ferroelectric solid solution: xBiMg 1/2Ti 1/2O 3-(1$-$x)PbTiO 3

DOE PAGES

Datta, Kaustuv; Neder, Reinhard B.; Chen, Jun; ...

2017-03-28

Revelation of unequivocal structural information at the atomic level for complex systems is uniquely important for deeper and generic understanding of the structure property connections and a key challenge in materials science. Here in this paper we report an experimental study of the local structure by applying total elastic scattering and Raman scattering analyses to an important non-relaxor ferroelectric solid solution exhibiting the so-called composition-induced morphotropic phase boundary (MPB), where concomitant enhancement of physical properties have been detected. The powerful combination of static and dynamic structural probes enabled us to derive direct correspondence between the atomic-level structural correlations and reportedmore » properties. The atomic pair distribution functions obtained from the neutron total scattering experiments were analysed through big-box atom-modelling implementing reverse Monte Carlo method, from which distributions of magnitudes and directions of off-centred cationic displacements were extracted. We found that an enhanced randomness of the displacement-directions for all ferroelectrically active cations combined with a strong dynamical coupling between the A- and B-site cations of the perovskite structure, can explain the abrupt amplification of piezoelectric response of the system near MPB. Finally, altogether this provides a more fundamental basis in inferring structure-property connections in similar systems including important implications in designing novel and bespoke materials.« less

Quantum memory with optically trapped atoms.

PubMed

Chuu, Chih-Sung; Strassel, Thorsten; Zhao, Bo; Koch, Markus; Chen, Yu-Ao; Chen, Shuai; Yuan, Zhen-Sheng; Schmiedmayer, Jörg; Pan, Jian-Wei

2008-09-19

We report the experimental demonstration of quantum memory for collective atomic states in a far-detuned optical dipole trap. Generation of the collective atomic state is heralded by the detection of a Raman scattered photon and accompanied by storage in the ensemble of atoms. The optical dipole trap provides confinement for the atoms during the quantum storage while retaining the atomic coherence. We probe the quantum storage by cross correlation of the photon pair arising from the Raman scattering and the retrieval of the atomic state stored in the memory. Nonclassical correlations are observed for storage times up to 60 mus.

Triggered generation of single guided photons from a single atom in a nanofiber cavity

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

Le Kien, Fam; Hakuta, K.

2011-04-15

We study the deterministic generation of single guided-mode photons from an atom in the vicinity of a nanofiber with two fiber-Bragg-grating (FBG) mirrors. The technique is based on a cavity-enhanced Raman scattering process involving an adiabatic passage. We take into account the scattering of the pump field from the fiber, the multilevel structure of the atom, and the surface-induced van der Waals potential in describing the photon generation process. We find that, due to the confinement of the cavity field in the transverse plane of the fiber and in the space between the FBG mirrors, the probability of the generationmore » of a single guided-mode photon can be close to unity even when the finesse of the nanofiber cavity is moderate. We show the possibilities of saturation and power broadening in the behavior of the number of photons emitted into the nanofiber.« less

Ion blocking dip shape analysis around a LaAlO3/SrTiO3 interface

NASA Astrophysics Data System (ADS)

Jalabert, D.; Zaid, H.; Berger, M. H.; Fongkaew, I.; Lambrecht, W. R. L.; Sehirlioglu, A.

2018-05-01

We present an analysis of the widths of the blocking dips obtained in MEIS ion blocking experiments of two LaAlO3/SrTiO3 heterostructures differing in their LaAlO3 layer thicknesses. In the LaAlO3 layers, the observed blocking dips are larger than expected. This enlargement is the result of the superposition of individual dips at slightly different angular positions revealing a local disorder in the atomic alignment, i.e., layer buckling. By contrast, in the SrTiO3 substrate, just below the interface, the obtained blocking dips are thinner than expected. This thinning indicates that the blocking atoms stand at a larger distance from the scattering center than expected. This is attributed to an accumulation of Sr vacancies at the layer/substrate interface which induces lattice distortions shifting the atoms off the scattering plane.

Free–free experiments: the search for dressed atom effects

NASA Astrophysics Data System (ADS)

Martin, N. L. S.; Weaver, C. M.; Kim, B. N.; deHarak, B. A.

2018-07-01

Experiments on free–free electron scattering, specifically the absorption or emission of 1.17 eV photons from a Nd:YAG laser field by an unbound electron when it is scattered by an atom or molecule, are reviewed. For large scattering angles such experiments are well described by a simple analytical theory that is independent of the properties of the target. At small scattering angles this theory breaks down for targets with a high dipole polarizability α, and an additional term needs to be incorporated in the scattering amplitude. This term is proportional to the dipole polarizability, and hence introduces the properties of the target into the free–free cross section—i.e., the laser field ‘dresses’ the atom. A progress report is given of free–free experiments designed to look for such ‘dressed atom’ effects during the electron-impact excitation of argon in the presence of a laser field; the lowest excited states of argon have α ≈ 300 atomic units.

Resolving the structure of Ti 3C 2T x MXenes through multilevel structural modeling of the atomic pair distribution function

DOE PAGES

Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; ...

2015-12-08

MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and great promise in energy storage and many other applications. But, a complex surface chemistry and small coherence length have been obstacles in some applications of MXenes, also limiting the accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti 3C 2T x MXenesmore » (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. We present the true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed “third-generation” structure model. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical, and functional properties of Ti 3C 2-based MXenes. Moreover, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical, and other properties. Finally, we suggest that the multilevel structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.« less

Boroxol rings from diffraction data on vitreous boron trioxide.

PubMed

Soper, Alan K

2011-09-14

There has been a considerable debate about the nature of the short range atomic order in vitreous B(2)O(3). Some authorities state that it is not possible to build a model of glassy boron oxide of the correct density containing a large number of six-membered rings which also fits experimental diffraction data, but recent computer simulations appear to overrule that view. To discover which view is correct I use empirical potential structure refinement (EPSR) on existing neutron and x-ray diffraction data to build two models of vitreous B(2)O(3). One of these consists only of single boron and oxygen atoms arranged in a network to reproduce the diffraction data as closely as possible. This model has less than 10% of boron atoms in boroxol rings. The second model is made up of an equimolar mixture of B(3)O(3) hexagonal ring 'molecules' and BO(3) triangular molecules, with no free boron or oxygen atoms. This second model therefore has 75% of the boron atoms in boroxol rings. It is found that both models give closely similar diffraction patterns, suggesting that the diffraction data in this case are not sensitive to the number of boroxol rings present in the structure. This reinforces recent Raman, ab initio, and NMR claims that the percentage of boroxol rings in this material may be as high as 75%. The findings of this study probably explain why some interpretations based on different simulation techniques only find a small fraction of boroxol rings. The results also highlight the power of EPSR for the extraction of accurate atomistic representations of amorphous structures, provided adequate additional, non-scattering data (such as Raman and NMR in this case) are available.

Rayleigh scattering of twisted light by hydrogenlike ions

NASA Astrophysics Data System (ADS)

Peshkov, A. A.; Volotka, A. V.; Surzhykov, A.; Fritzsche, S.

2018-02-01

The elastic Rayleigh scattering of twisted light and, in particular, the polarization (transfer) of the scattered photons have been analyzed within the framework of second-order perturbation theory and Dirac's relativistic equation. Special attention was paid hereby to the scattering on three different atomic targets: single atoms, a mesoscopic (small) target, and a macroscopic (large) target, which are all centered with regard to the beam axis. Detailed calculations of the polarization Stokes parameters were performed for C5 + ions and for twisted Bessel beams. It is shown that the polarization of scattered photons is sensitive to the size of an atomic target and to the helicity, the opening angle, and the projection of the total angular momentum of the incident Bessel beam. These computations indicate more that the Stokes parameters of the (Rayleigh) scattered twisted light may significantly differ from their behavior for an incident plane-wave radiation.

Effects of velocity-changing collisions on two-photon and stepwise-absorption spectroscopic line shapes

NASA Astrophysics Data System (ADS)

Liao, P. F.; Bjorkholm, J. E.; Berman, P. R.

1980-06-01

We report the results of an experimental study of the effects of velocity-changing collisions on two-photon and stepwise-absorption line shapes. Excitation spectra for the 3S12-->3P12-->4D12 transitions of sodium atoms undergoing collisions with foreign gas perturbers are obtained. These spectra are obtained with two cw dye lasers. One laser, the pump laser, is tuned 1.6 GHz below the 3S12-->3P12 transition frequency and excites a nonthermal longitudinal velocity distribution of excited 3P12 atoms in the vapor. Absorption of the second (probe) laser is used to monitor the steady-state excited-state distribution which is a result of collisions with rare gas atoms. The spectra are obtained for various pressures of He, Ne, and Kr gases and are fit to a theoretical model which utilizes either the phenomenological Keilson-Störer or the classical hardsphere collision kernel. The theoretical model includes the effects of collisionally aided excitation of the 3P12 state as well as effects due to fine-structure state-changing collisions. Although both kernels are found to predict line shapes which are in reasonable agreement with the experimental results, the hard-sphere kernel is found superior as it gives a better description of the effects of large-angle scattering for heavy perturbers. Neither kernel provides a fully adequate description over the entire line profile. The experimental data is used to extract effective hard-sphere collision cross sections for collisions between sodium 3P12 atoms and helium, neon, and krypton perturbers.

An atomic and molecular fluid model for efficient edge-plasma transport simulations at high densities

NASA Astrophysics Data System (ADS)

Rognlien, Thomas; Rensink, Marvin

2016-10-01

Transport simulations for the edge plasma of tokamaks and other magnetic fusion devices requires the coupling of plasma and recycling or injected neutral gas. There are various neutral models used for this purpose, e.g., atomic fluid model, a Monte Carlo particle models, transition/escape probability methods, and semi-analytic models. While the Monte Carlo method is generally viewed as the most accurate, it is time consuming, which becomes even more demanding for device simulations of high densities and size typical of fusion power plants because the neutral collisional mean-free path becomes very small. Here we examine the behavior of an extended fluid neutral model for hydrogen that includes both atoms and molecules, which easily includes nonlinear neutral-neutral collision effects. In addition to the strong charge-exchange between hydrogen atoms and ions, elastic scattering is included among all species. Comparisons are made with the DEGAS 2 Monte Carlo code. Work performed for U.S. DoE by LLNL under Contract DE-AC52-07NA27344.

An x ray scatter approach for non-destructive chemical analysis of low atomic numbered elements

NASA Technical Reports Server (NTRS)

Ross, H. Richard

1993-01-01

A non-destructive x-ray scatter (XRS) approach has been developed, along with a rapid atomic scatter algorithm for the detection and analysis of low atomic-numbered elements in solids, powders, and liquids. The present method of energy dispersive x-ray fluorescence spectroscopy (EDXRF) makes the analysis of light elements (i.e., less than sodium; less than 11) extremely difficult. Detection and measurement become progressively worse as atomic numbers become smaller, due to a competing process called 'Auger Emission', which reduces fluorescent intensity, coupled with the high mass absorption coefficients exhibited by low energy x-rays, the detection and determination of low atomic-numbered elements by x-ray spectrometry is limited. However, an indirect approach based on the intensity ratio of Compton and Rayleigh scattered has been used to define light element components in alloys, plastics and other materials. This XRS technique provides qualitative and quantitative information about the overall constituents of a variety of samples.

Techniques for measuring the atomic recoil frequency using a grating-echo atom interferometer

NASA Astrophysics Data System (ADS)

Barrett, Brynle

I have developed three types of time-domain echo atom interferometer (AIs) that use either two or three standing-wave pulses in different configurations. Experiments approaching the transit time limit are achieved using samples of laser-cooled rubidium atoms with temperatures < 5 μK contained within a glass vacuum chamber—an environment that is largely free of both magnetic fields and field gradients. The principles of the atom-interferometric measurement of Eq can be understood based on a description of the "two-pulse" AI. This interferometer uses two standing-wave pulses applied at times t = 0 and t = T 21 to create a superposition of atomic momentum states differing by multiples of the two-photon momentum, ħq = 2 ħk where k is the optical wave number, that interfere in the vicinity of t = 2T 21. This interference or "echo" manifests itself as a density grating in the atomic sample, and is probed by applying a near-resonant traveling-wave "read-out" pulse and measuring the intensity of the coherent light Bragg-scattered in the backward direction. The scattered light from the grating is associated with a λ/2-periodic modulation produced by the interference of momentum states differing by ħq. Interfering states that differ by more than ħq—which produce higher-frequency spatial modulation within the sample—cannot be detected due to the nature of the Bragg scattering detection technique employed in the experiment. The intensity of the scattered light varies in a periodic manner as a function of the standing-wave pulse separation, T21. The fundamental frequency of this modulation is the two-photon atomic recoil frequency, ω q = ħq2/2M, where q = 2k and M is the mass of the atom (a rubidium isotope in this case). The recoil frequency, ω q, is related to the recoil energy, Eq = ħωq, which is the kinetic energy associated with the recoil of the atom after a coherent two-photon scattering process. By performing the experiment on a suitably long time scale ( T21 >> τq = π/ω q ˜32 μs), ωq can be measured precisely. Since ωq contains the ratio of Planck's constant to the mass of the atom, h/M, a precise measurement of ωq can be used as a strict test of quantum theories of the electromagnetic force. This two-pulse technique has a number of disadvantages for a precision measurement of ωq, such as a complicated functional dependence on T21 (due to the nature of Kapitza-Dirac diffraction, the level structure of the atom, and spontaneous emission). However, many of these difficulties can be avoided by using a three-pulse "perturbative" echo technique, where a third standing-wave pulse is applied at t = T21 + δT , with δT < T21. The function of the third pulse is to convert the difference between interfering momentum states from nħq (n > 1) to ħq. In this manner, interference between high-order momentum states contributes more significantly to the three-pulse echo than to the two-pulse echo. By fixing T21 and varying δT between the second standing-wave pulse and the echo time, the signal exhibits a simple shape with narrow fringes that revive periodically at the recoil period, τq. Using this technique, I have achieved a single measurement of ωq with a relative statistical uncertainty of ˜ 180 parts per 109 (ppb) on a time scale of 2T21 ˜ 72 ms in ˜ 15 minutes of data acquisition. Further improvements are anticipated by extending the experimental time scale and narrowing the signal fringe width. To demonstrate the final statistical uncertainty using the current configuration of the experiment, I acquired 82 individual measurements of ω q under the same experimental conditions. This resulted in a final measurement with a statistical precision of 37 ppb. However, this measurement is currently overwhelmed by systematic errors at the level of ˜ 5.7 parts per 106 (ppm). The first survey of systematic effects on the measurement of ωq with this technique has also been carried out, where individual measurements had relative statistical uncertainties of ≲ 1 ppm. These experimental studies, along with theoretical calculations, can be used to reduce and eliminate such effects in future rounds of experimentation. (Abstract shortened by UMI.).

Coherent perfect absorption in one-sided reflectionless media

PubMed Central

Wu, Jin-Hui; Artoni, M.; La Rocca, G. C.

2016-01-01

In optical experiments one-sided reflectionless (ORL) and coherent perfect absorption (CPA) are unusual scattering properties yet fascinating for their fundamental aspects and for their practical interest. Although these two concepts have so far remained separated from each other, we prove that the two phenomena are indeed strictly connected. We show that a CPA–ORL connection exists between pairs of points lying along lines close to each other in the 3D space-parameters of a realistic lossy atomic photonic crystal. The connection is expected to be a generic feature of wave scattering in non-Hermitian optical media encompassing, as a particular case, wave scattering in parity-time (PT) symmetric media. PMID:27759020

Positronium formation in Ss state in e+-Li scattering

NASA Technical Reports Server (NTRS)

Sarkar, K. P.; Basu, D.; Basu, Madhumita

1990-01-01

There are ample theoretical reasons to investigate positron-alkali atom scattering. Moreover, recent measurement on positron-alkali atom system by a Detroit group has renewed much interest in investigating these processes. Positronium (Ps) formation in excited 2s state in positron-Li scattering at intermediate and high energies were studied including second order effects following Basu and Ghosh.

The hyperfine excitation of OH radicals by He

NASA Astrophysics Data System (ADS)

Marinakis, Sarantos; Kalugina, Yulia; Lique, François

2016-04-01

Hyperfine-resolved collisions between OH radicals and He atoms are investigated using quantum scattering calculations and the most recent ab initio potential energy surface, which explicitly takes into account the OH vibrational motion. Such collisions play an important role in astrophysics, in particular in the modelling of OH masers. The hyperfine-resolved collision cross sections are calculated for collision energies up to 2500 cm-1 from the nuclear spin free scattering S-matrices using a recoupling technique. The collisional hyperfine propensities observed are discussed. As expected, the results from our work suggest that there is a propensity for collisions with ΔF = Δj. The new OH-He hyperfine cross sections are expected to significantly help in the modelling of OH masers from current and future astronomical observations. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

Role of small oligomers on the amyloidogenic aggregation free-energy landscape.

PubMed

He, Xianglan; Giurleo, Jason T; Talaga, David S

2010-01-08

We combine atomic-force-microscopy particle-size-distribution measurements with earlier measurements on 1-anilino-8-naphthalene sulfonate, thioflavin T, and dynamic light scattering to develop a quantitative kinetic model for the aggregation of beta-lactoglobulin into amyloid. We directly compare our simulations to the population distributions provided by dynamic light scattering and atomic force microscopy. We combine species in the simulation according to structural type for comparison with fluorescence fingerprint results. The kinetic model of amyloidogenesis leads to an aggregation free-energy landscape. We define the roles of and propose a classification scheme for different oligomeric species based on their location in the aggregation free-energy landscape. We relate the different types of oligomers to the amyloid cascade hypothesis and the toxic oligomer hypothesis for amyloid-related diseases. We discuss existing kinetic mechanisms in terms of the different types of oligomers. We provide a possible resolution to the toxic oligomer-amyloid coincidence.

Partial Coordination Numbers in Binary Metallic Glasses (Postprint)

DTIC Science & Technology

2011-12-07

structural differences related to relative atom size and quench rate. The magnitude of chemical interactions between the atoms, eij, might also influence...vious calculations.[2] A statistical approach is used to develop the Zij equations from the product of four terms: (1) the number of reference sites...within experimental scatter. The development of equations for Zij from the ECP model uses a statistical view of topology, and the Zij values

Comparative surface dynamics of amorphous and semicrystalline polymer films

PubMed Central

Becker, James S.; Brown, Ryan D.; Killelea, Daniel R.; Yuan, Hanqiu; Sibener, S. J.

2011-01-01

The surface dynamics of amorphous and semicrystalline polymer films have been measured using helium atom scattering. Time-of-flight data were collected to resolve the elastic and inelastic scattering components in the diffuse scattering of neutral helium atoms from the surface of a thin poly(ethylene terephthalate) film. Debye–Waller attenuation was observed for both the amorphous and semicrystalline phases of the polymer by recording the decay of elastically scattered helium atoms with increasing surface temperature. Thermal attenuation measurements in the specular scattering geometry yielded perpendicular mean-square displacements of 2.7•10-4 Å2 K-1 and 3.1•10-4 Å2 K-1 for the amorphous and semicrystalline surfaces, respectively. The semicrystalline surface was consistently ∼15% softer than the amorphous across a variety of perpendicular momentum transfers. The Debye–Waller factors were also measured at off-specular angles to characterize the parallel mean-square displacements, which were found to increase by an order of magnitude over the perpendicular mean-square displacements for both surfaces. In contrast to the perpendicular motion, the semicrystalline state was ∼25% stiffer than the amorphous phase in the surface plane. These results were uniquely accessed through low-energy neutral helium atom scattering due to the highly surface-sensitive and nonperturbative nature of these interactions. The goal of tailoring the chemical and physical properties of complex advanced materials requires an improved understanding of interfacial dynamics, information that is obtainable through atomic beam scattering methods. PMID:20713734

Low-energy electron scattering from atomic hydrogen. II. Elastic and inelastic scattering

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

James, K.E. Jr.; Childers, J.G.; Khakoo, M.A.

2004-02-01

We present measurements of differential cross sections for elastic electron scattering from atomic hydrogen at 20 eV and 40 eV incident electron energies and ratios of differential cross sections for electron-impact excitation of atomic hydrogen to the n=2, 3, and 4 levels at incident electron energies of 14.6 eV, 15.6 eV, 17.6 eV, 20 eV, 25 eV, and 40 eV with scattering angles ranging from 10 deg. to 130 deg. We compare our results to available experimental measurements and recent convergent close-coupling calculations. Our results resolve significant discrepancies that existed between theory and past experiments.

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

PubMed

Dawid, A; Górny, K; Wojcieszyk, D; Dendzik, Z; Gburski, Z

2014-08-14

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found. Copyright © 2014. Published by Elsevier B.V.

Calculation of background effects on the VESUVIO eV neutron spectrometer

NASA Astrophysics Data System (ADS)

Mayers, J.

2011-01-01

The VESUVIO spectrometer at the ISIS pulsed neutron source measures the momentum distribution n(p) of atoms by 'neutron Compton scattering' (NCS). Measurements of n(p) provide a unique window into the quantum behaviour of atomic nuclei in condensed matter systems. The VESUVIO 6Li-doped neutron detectors at forward scattering angles were replaced in February 2008 by yttrium aluminium perovskite (YAP)-doped γ-ray detectors. This paper compares the performance of the two detection systems. It is shown that the YAP detectors provide a much superior resolution and general performance, but suffer from a sample-dependent gamma background. This report details how this background can be calculated and data corrected. Calculation is compared with data for two different instrument geometries. Corrected and uncorrected data are also compared for the current instrument geometry. Some indications of how the gamma background can be reduced are also given.

Nonrelativistic quantum theory of the contact inelastic scattering of an x-ray photon by an atom

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

Hopersky, Alexey N.; Nadolinsky, Alexey M.

The nonrelativistic analytical structure of the doubly differential cross section of the contact inelastic scattering of an x-ray photon by a free atom is determined by means of the irreducible tensor operator theory outside the frame of the impulse approximation. For the neon atom in the vicinity of the 1s shell ionization threshold our theory predicts the existence of the distinct fine structure of the cross section caused by transitions of the atomic core electrons into the excited discrete spectrum states. The results of our calculations with inclusion of the effects of radial relaxation, inelastic scattering through the intermediate states,more » and elastic Rayleigh scattering, are predictions, while at the 22 keV incident photons they compare well with the synchrotron experiment by Jung et al. [Phys. Rev. Lett. 81, 1596 (1998)].« less

How do we know what is ‘inside the atom’?—Simulating scattering experiments in the classroom

NASA Astrophysics Data System (ADS)

Cunningham, E. S.

2017-07-01

The idea of the indivisible atom, held since the time of the ancient Greeks, was smashed just over 100 years ago. Ernest Rutherford and his team of scientists in the UK used scattering experiments to discover that atoms have a very dense and extremely small central nucleus that contains more than 99.9% of the mass of an atom and is ten thousand times smaller than an atom. Then just over 50 years ago three physicists in America: Jerome Friedman, Henry Kendall and Richard Taylor carried out scattering experiments in California, that revealed the internal structure of nucleons—later called quarks. This workshop, developed by the Public Engagement team at the Science and Technology Facilities Council, takes secondary school students through these historic discoveries and the present day scattering experiments still changing the world of science.

Ultraviolet absorption: Experiment MA-059. [measurement of atmospheric species concentrations

NASA Technical Reports Server (NTRS)

Donahue, T. M.; Hudson, R. D.; Rawlins, W. T.; Anderson, J.; Kaufman, F.; Mcelroy, M. B.

1977-01-01

A technique devised to permit the measurement of atmospheric species concentrations is described. This technique involves the application of atomic absorption spectroscopy and the quantitative observation of resonance fluorescence in which atomic or molecular species scatter resonance radiation from a light source into a detector. A beam of atomic oxygen and atomic nitrogen resonance radiation, strong unabsorbable oxygen and nitrogen radiation, and visual radiation was sent from Apollo to Soyuz. The density of atomic oxygen and atomic nitrogen between the two spacecraft was measured by observing the amount of resonance radiation absorbed when the line joining Apollo and Soyuz was perpendicular to their velocity with respect to the ambient atmosphere. Results of postflight analysis of the resonance fluorescence data are discussed.

Electron-impact ionization of atomic hydrogen at incident electron energies of 15.6, 17.6, 25, and 40 eV

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

Childers, J. G.; James, K. E.; Hughes, M.

2003-09-01

Absolute doubly differential cross sections for the electron-impact ionization of atomic hydrogen have been measured from near threshold to intermediate energies. The measurements are calibrated to the well-established, accurate differential cross section for electron-impact excitation of the atomic hydrogen transition H(1{sup 2}S{yields}2{sup 2}S+2{sup 2}P). In these experiments background secondary electrons are suppressed by moving the atomic hydrogen target source to and from the collision region. Measurements cover the incident electron energy range of 14.6-40 eV, for scattering angles of 10 degree sign -120 degree sign and are found to be in very good agreement with the results of the mostmore » advanced theoretical models--the convergent close-coupling model and the exterior complex scaling model.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

DOE PAGES

Zhang, Yan; Inouye, Hideyo; Crowley, Michael; ...

2016-10-14

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. This algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Diffraction pattern simulation of cellulose fibrils using distributed and quantized pair distances

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

Zhang, Yan; Inouye, Hideyo; Crowley, Michael

Intensity simulation of X-ray scattering from large twisted cellulose molecular fibrils is important in understanding the impact of chemical or physical treatments on structural properties such as twisting or coiling. This paper describes a highly efficient method for the simulation of X-ray diffraction patterns from complex fibrils using atom-type-specific pair-distance quantization. Pair distances are sorted into arrays which are labelled by atom type. Histograms of pair distances in each array are computed and binned and the resulting population distributions are used to represent the whole pair-distance data set. These quantized pair-distance arrays are used with a modified and vectorized Debyemore » formula to simulate diffraction patterns. This approach utilizes fewer pair distances in each iteration, and atomic scattering factors are moved outside the iteration since the arrays are labelled by atom type. As a result, this algorithm significantly reduces the computation time while maintaining the accuracy of diffraction pattern simulation, making possible the simulation of diffraction patterns from large twisted fibrils in a relatively short period of time, as is required for model testing and refinement.« less

Comet Hyakutake C/1996 B2

NASA Technical Reports Server (NTRS)

1998-01-01

These are two images of the inner coma of Comet Hyakutake made on April 3 and 4, 1996, using the NASA Hubble Space Telescope Wide Field Planetary Camera 2 (WFPC2). The first one, shown in red, was taken through a narrow-band red filter that shows only sunlight scattered by dust particles in the inner coma of the comet. The second one, shown in blue was taken with an ultraviolet 'Woods' filter image that shows the distribution of scattered ultraviolet radiation from hydrogen atoms in the inner coma. The coma is the head or dusty-gas atmosphere of a comet. The square field of view is 14,000 km on a side and the sun is toward the upper right corner of the image. Hydrogen atoms represent the most abundant gas in the whole coma of the comet. They are produced when solar ultraviolet light breaks up molecules of water, the major constituent of the nucleus of the comet. These images were taken as part of an observing program to study water photochemistry in comets. Measurements of hydrogen (H) and hydroxyl (OH) in the coma (or atmosphere) of Comet Hyakutake were also made using the Goddard High Resolution Spectrograph (GHRS) and the Faint Object Spectrograph (FOS). A self-consistent analysis of all the data shows that the water production rate of the comet was between 7 and 8 tons per second on the April 3 and 4. A theoretical model was used in the analysis which accounts for the detailed physics and chemistry of the photochemical destruction of the water, the production of the H and OH, and their expansion in the coma (or atmosphere) of the comet. The model matched the velocity measurements of hydrogen atoms made using the high spectral resolution capabilities of the GHRS instrument. The importance of such a detailed model is that is permits the accurate calculation of the production rate of water from observations of H and OH.

The inner yellow region near the center of the red dust image is dominated by the contribution from the dust which shows sunward directed spiral jets toward the upper right, and the thin straight particle trail pointing toward the lower left. The trail was a permanent feature of the comet around the time of its close approach to the Earth in late March and early April. Also barely visible just beyond the lower left end of the trail are two of the many condensations which were seen to travel slowly down the tail are believed to be clumps of material released from the nucleus.

The inner white region of the blue image appears to show that the hydrogen atoms like the dust might be preferentially ejected toward the sunward or day side of the nucleus. However, this is not true. The asymmetric ultraviolet radiation pattern is produced by a roughly spherical distribution of hydrogen atoms because they are so efficient at scattering the incoming solar ultraviolet light. The atoms on the sunward side actually shadow the atoms on the tailward or night side of the coma. The same detailed model analysis of the coma which explains the expansion of the hydrogen atoms in the coma also explains the appearance of the image.

The team was lead by Michael Combi, The University of Michigan, and included Michael Brown, California Institute of Technology, Paul Feldman, Johns Hopkins University, H. Uwe Keller of the Max Planck Institute, Lindau, Robert Meier of the Naval Research Laboratory, and William Smyth of Atmospheric and Environmental Research, Inc.

The Wide Field/Planetary Camera 2 was developed by the Jet Propulsion Laboratory and managed by the Goddard Spaced Flight Center for NASA's Office of Space Science.

This image and other images and data received from the Hubble Space Telescope are posted on the World Wide Web on the Space Telescope Science Institute home page at URL http://oposite.stsci.edu/pubinfo/

Resonance fluorescence in the resolvent-operator formalism

NASA Astrophysics Data System (ADS)

Debierre, V.; Harman, Z.

2017-10-01

The Mollow spectrum for the light scattered by a driven two-level atom is derived in the resolvent operator formalism. The derivation is based on the construction of a master equation from the resolvent operator of the atom-field system. We show that the natural linewidth of the excited atomic level remains essentially unmodified, to a very good level of approximation, even in the strong-field regime, where Rabi flopping becomes relevant inside the self-energy loop that yields the linewidth. This ensures that the obtained master equation and the spectrum derived matches that of Mollow.

The polarization of continuum radiation in sunspots. I - Rayleigh and Thomson scattering

NASA Technical Reports Server (NTRS)

Finn, G. D.; Jefferies, J. T.

1974-01-01

Expressions are derived for the Stokes parameters of light scattered by a layer of free electrons and hydrogen atoms in a sunspot. A physically reasonable sunspot model was found so that the direction of the calculated linear polarization agrees reasonably with observations. The magnitude of the calculated values of the linear polarization agrees generally with values observed in the continuum at 5830 A. Circular polarization in the continuum also accompanies electron scattering in spot regions; however for commonly accepted values of the longitudinal magnetic field, the predicted circular polarization is much smaller than observed.

Probing periodic potential of crystals via strong-field re-scattering

NASA Astrophysics Data System (ADS)

You, Yong Sing; Cunningham, Eric; Reis, David A.; Ghimire, Shambhu

2018-06-01

Strong-field ionization and re-scattering phenomena have been used to image angstrom-scale structures of isolated molecules in the gas phase. These methods typically make use of the anisotropic response of the participating molecular orbital. Recently, an anisotropic strong-field response has also been observed in high-order harmonic generation (HHG) from bulk crystals (2016 Nat. Phys. 13 345). In a (100) cut magnesium oxide crystal, extreme ultraviolet high-harmonics are found to depend strongly on the crystal structure and inter-atomic bonding. Here, we extend these measurements to other two important crystal orientations: (111) and (110). We find that HHG from these orientations is also strongly anisotropic. The underlying dynamics is understood using a real-space picture, where high-harmonics are produced via coherent collision of strong-field driven electrons from the atomic sites, including from the nearest neighbor atoms. We find that harmonic efficiency is enhanced when semi-classical electron trajectories connect to the concentrated valence charge distribution regions around the atomic cores. Similarly, the efficiency is suppressed when the trajectories miss the atomic cores. These results further support the real-space picture of HHG with implications for retrieving the periodic potential of the crystal, if not the wavefunctions in three-dimensions.

Decoherence and Determinism in a One-Dimensional Cloud-Chamber Model

NASA Astrophysics Data System (ADS)

Sparenberg, Jean-Marc; Gaspard, David

2018-03-01

The hypothesis (Sparenberg et al. in EPJ Web Conf 58:01016, [1]. https://doi.org/10.1051/epjconf/20135801016) that the particular linear tracks appearing in the measurement of a spherically-emitting radioactive source in a cloud chamber are determined by the (random) positions of atoms or molecules inside the chamber is further explored in the framework of a recently established one-dimensional model (Carlone et al. Comm Comput Phys 18:247, [2]. https://doi.org/10.4208/cicp.270814.311214a). In this model, meshes of localized spins 1/2 play the role of the cloud-chamber atoms and the spherical wave is replaced by a linear superposition of two wave packets moving from the origin to the left and to the right, evolving deterministically according to the Schrödinger equation. We first revisit these results using a time-dependent approach, where the wave packets impinge on a symmetric two-sided detector. We discuss the evolution of the wave function in the configuration space and stress the interest of a non-symmetric detector in a quantum-measurement perspective. Next we use a time-independent approach to study the scattering of a plane wave on a single-sided detector. Preliminary results are obtained, analytically for the single-spin case and numerically for up to 8 spins. They show that the spin-excitation probabilities are sometimes very sensitive to the parameters of the model, which corroborates the idea that the measurement result could be determined by the atom positions. The possible origin of decoherence and entropy increase in future models is finally discussed.

Molecular emulsions: from charge order to domain order.

PubMed

Perera, Aurélien

2017-10-25

Aqueous mixtures of small molecules, such as lower n-alkanols for example, are known to be micro-segregated, with domains in the nano-meter range. One consequence of this micro-segregation would be the existence of long range domain-domain oscillatory correlations in the various atom-atom pair correlation functions, and subsequent pre-peaks in the corresponding atom-atom structure factors, in the q-vector range corresponding to nano-sized domains. However, no such pre-peak have ever been observed in the large corpus of radiation scattering data published so far on aqueous mixtures of small n-alkanols. By using large scale simulations of aqueous-1propanol mixtures, it is shown herein that the origin for the absence of scattering pre-peak resides in the exact cancellation of the contributions of the various atom-atom correlation pre-peaks to the total scattered intensity. The mechanism for this cancellation is due to the differences in the long range oscillatory behaviour of the correlations (beyond 1 nm), which are exactly out-of-phase between same species and cross species. This is similar to the charge order observed in ionic melts, but differs from room temperature ionic liquids, where the segregation is between charged and neutral groups, instead of species segregation. The consequences of such cancellation in the experimental scattering data are examined, in relation to the possibility of detecting micro-segregation through such methods. In the particular case of aqueous-1propanol mixtures, it is shown the X-ray scattering leads an exact cancellation, while this cancellation in neutron scattering is seen to depend on the deuteration ratio between solvent and solute.

Measurements and kinetic modeling of atomic species in fuel-oxidizer mixtures excited by a repetitive nanosecond pulse discharge

NASA Astrophysics Data System (ADS)

Winters, C.; Eckert, Z.; Yin, Z.; Frederickson, K.; Adamovich, I. V.

2018-01-01

This work presents the results of number density measurements of metastable Ar atoms and ground state H atoms in diluted mixtures of H2 and O2 with Ar, as well as ground state O atoms in diluted H2-O2-Ar, CH4-O2-Ar, C3H8-O2-Ar, and C2H4-O2-Ar mixtures excited by a repetitive nanosecond pulse discharge. The measurements have been made in a nanosecond pulse, double dielectric barrier discharge plasma sustained in a flow reactor between two plane electrodes encapsulated within dielectric material, at an initial temperature of 500 K and pressures ranging from 300 Torr to 700 Torr. Metastable Ar atom number density distribution in the afterglow is measured by tunable diode laser absorption spectroscopy, and used to characterize plasma uniformity. Temperature rise in the reacting flow is measured by Rayleigh scattering. H atom and O atom number densities are measured by two-photon absorption laser induced fluorescence. The results are compared with kinetic model predictions, showing good agreement, with the exception of extremely lean mixtures. O atoms and H atoms in the plasma are produced mainly during quenching of electronically excited Ar atoms generated by electron impact. In H2-Ar and O2-Ar mixtures, the atoms decay by three-body recombination. In H2-O2-Ar, CH4-O2-Ar, and C3H8-O2-Ar mixtures, O atoms decay in a reaction with OH, generated during H atom reaction with HO2, with the latter produced by three-body H atom recombination with O2. The net process of O atom decay is O  +  H  →  OH, such that the decay rate is controlled by the amount of H atoms produced in the discharge. In extra lean mixtures of propane and ethylene with O2-Ar the model underpredicts the O atom decay rate. At these conditions, when fuel is completely oxidized by the end of the discharge burst, the net process of O atom decay, O  +  O  →  O2, becomes nearly independent of H atom number density. Lack of agreement with the data at these conditions is likely due to diffusion of H atoms from the partially oxidized regions near the side walls of the reactor into the plasma. Although significant fractions of hydrogen and hydrocarbon fuels are oxidized by O atoms produced in the plasma, chain branching remains a minor effect at these relatively low temperature conditions.

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

Harak, B. A. de; Ladino, L.; MacAdam, K. B.

We report measurements of the scattering of electrons by helium atoms in the presence of 1.17 eV photons from a Nd:YAG laser. The incident energy of the electrons was in the range 50-350 eV, and the polarization of the laser was arranged to be parallel to electrons scattered through 135 deg. Energy-shifted peaks corresponding both to one- and two-photon emission were observed. Calculations using the Kroll-Watson approximation are perfectly consistent with the data.

Atmospheric scattering effects on ground-based measurements of thermospheric winds

NASA Technical Reports Server (NTRS)

Abreu, V. J.; Schmitt, G. A.; Hays, P. B.; Meriwether, J. W., Jr.; Tepley, C. A.; Cogger, L. L.

1983-01-01

Convergent or divergent thermospheric wind patterns detected by ground-based Fabry-Perot interferometric measurements of the Doppler shifts of atomic lines are demonstrated to occur in the presence of strong intensity gradients and a scattering atmosphere. Consideration is given to the color shifts observed when sighting to the north or the south, and a numerical model is developed to describe the wind patterns which produce the recorded shifts. An account is taken of the direct and scattered components of the brightness, with the atmosphere treated as a single scattering layer with a reflecting surface underneath. A scattering coefficient is calculated, together with the line shape of the wavelength shifts. The scattered light is demonstrated, both through simulations and measurements taken near Calgary, Alberta, to produce convergence or divergence of the color shifts, depending on the line-of-sight of the viewing.

Positronium collisions with molecular nitrogen

NASA Astrophysics Data System (ADS)

Wilde, R. S.; Fabrikant, I. I.

2018-05-01

For many atomic and molecular targets positronium (Ps) scattering looks very similar to electron scattering if total scattering cross sections are plotted as functions of the projectile velocity. Recently this similarity was observed for the resonant scattering by the N2 molecule. For correct treatment of Ps-molecule scattering incorporation of the exchange interaction and short-range correlations is of paramount importance. In the present work we have used a free-electron-gas model to describe these interactions in collisions of Ps with the N2 molecule. The results agree reasonably well with the experiment, but the position of the resonance is somewhat shifted towards lower energies, probably due to the fixed-nuclei approximation employed in the calculations. The partial-wave analysis of the resonant peak shows that its composition is more complex than in the case of e -N2 scattering.

The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium

PubMed Central

Roach, Daniel L.; Ross, D. Keith; Gale, Julian D.; Taylor, Jon W.

2013-01-01

A new approach to the interpretation and analysis of coherent inelastic neutron scattering from polycrystals (poly-CINS) is presented. This article describes a simulation of the one-phonon coherent inelastic scattering from a lattice model of an arbitrary crystal system. The one-phonon component is characterized by sharp features, determined, for example, by boundaries of the (Q, ω) regions where one-phonon scattering is allowed. These features may be identified with the same features apparent in the measured total coherent inelastic cross section, the other components of which (multiphonon or multiple scattering) show no sharp features. The parameters of the model can then be relaxed to improve the fit between model and experiment. This method is of particular interest where no single crystals are available. To test the approach, the poly-CINS has been measured for polycrystalline aluminium using the MARI spectrometer (ISIS), because both lattice dynamical models and measured dispersion curves are available for this material. The models used include a simple Lennard-Jones model fitted to the elastic constants of this material plus a number of embedded atom method force fields. The agreement obtained suggests that the method demonstrated should be effective in developing models for other materials where single-crystal dispersion curves are not available. PMID:24282332

Effective atomic numbers and electron density of dosimetric material

PubMed Central

Kaginelli, S. B.; Rajeshwari, T.; Sharanabasappa; Kerur, B. R.; Kumar, Anil S.

2009-01-01

A novel method for determination of mass attenuation coefficient of x-rays employing NaI (Tl) detector system and radioactive sources is described.in this paper. A rigid geometry arrangement and gating of the spectrometer at FWHM position and selection of absorber foils are all done following detailed investigation, to minimize the effect of small angle scattering and multiple scattering on the mass attenuation coefficient, μ/ρ, value. Firstly, for standardization purposes the mass attenuation coefficients of elemental foils such as Aluminum, Copper, Molybdenum, Tantalum and Lead are measured and then, this method is utilized for dosimetric interested material (sulfates). The experimental mass attenuation coefficient values are compared with the theoretical values to find good agreement between the theory and experiment within one to two per cent. The effective atomic numbers of the biological substitute material are calculated by sum rule and from the graph. The electron density of dosimetric material is calculated using the effective atomic number. The study has discussed in detail the attenuation coefficient, effective atomic number and electron density of dosimetric material/biological substitutes. PMID:20098566

Ab initio phonon point defect scattering and thermal transport in graphene

NASA Astrophysics Data System (ADS)

Polanco, Carlos A.; Lindsay, Lucas

2018-01-01

We study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitude smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (˜ω0 ) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. This work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.

Efimov effect for heteronuclear three-body systems at positive scattering length and finite temperature

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

Emmons, Samuel B.; Kang, Daekyoung; Acharya, Bijaya

2017-09-08

Here, we study the recombination process of three atoms scattering into an atom and diatomic molecule in heteronuclear mixtures of ultracold atomic gases with large and positive interspecies scattering length at finite temperature. We calculate the temperature dependence of the three-body recombination rates by extracting universal scaling functions that parametrize the energy dependence of the scattering matrix. We compare our results to experimental data for the 40K– 87Rb mixture and make a prediction for 6Li– 87Rb. We find that contributions from higher partial wave channels significantly impact the total rate and, in systems with particularly large mass imbalance, can evenmore » obliterate the recombination minima associated with the Efimov effect.« less

SoftWAXS: a computational tool for modeling wide-angle X-ray solution scattering from biomolecules.

PubMed

Bardhan, Jaydeep; Park, Sanghyun; Makowski, Lee

2009-10-01

This paper describes a computational approach to estimating wide-angle X-ray solution scattering (WAXS) from proteins, which has been implemented in a computer program called SoftWAXS. The accuracy and efficiency of SoftWAXS are analyzed for analytically solvable model problems as well as for proteins. Key features of the approach include a numerical procedure for performing the required spherical averaging and explicit representation of the solute-solvent boundary and the surface of the hydration layer. These features allow the Fourier transform of the excluded volume and hydration layer to be computed directly and with high accuracy. This approach will allow future investigation of different treatments of the electron density in the hydration shell. Numerical results illustrate the differences between this approach to modeling the excluded volume and a widely used model that treats the excluded-volume function as a sum of Gaussians representing the individual atomic excluded volumes. Comparison of the results obtained here with those from explicit-solvent molecular dynamics clarifies shortcomings inherent to the representation of solvent as a time-averaged electron-density profile. In addition, an assessment is made of how the calculated scattering patterns depend on input parameters such as the solute-atom radii, the width of the hydration shell and the hydration-layer contrast. These results suggest that obtaining predictive calculations of high-resolution WAXS patterns may require sophisticated treatments of solvent.

Teleportation between distant qudits via scattering of mobile qubits

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

Ciccarello, Francesco; Zarcone, Michelangelo; Bose, Sougato

2010-04-15

We consider a one-dimensional structure where noninteracting spin-s scattering centers, such as quantum impurities or multilevel atoms, are embedded at given positions. We show that the injection into the structure of unpolarized flying qubits, such as electrons or photons, along with path detection suffice to accomplish spin-state teleportation between two centers via a third ancillary one. No action over the internal quantum state of both the spin-s particles and the flying qubits is required. The protocol enables the transfer of quantum information between well-separated static entities in nanostructures by exploiting a very low control mechanism, namely scattering.

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

Zhang, Fan; Levine, Lyle E.; Allen, Andrew J.

The precipitate structure and precipitation kinetics in an Al-Cu-Mg alloy (AA2024) aged at 190 °C, 208 °C, and 226 °C have been studied using ex situ Transmission Electron Microscopy (TEM) and in situ synchrotron-based, combined ultra-small angle X-ray scattering, small angle X-ray scattering (SAXS), and wide angle X-ray scattering (WAXS) across a length scale from sub-Angstrom to several micrometers. TEM brings information concerning the nature, morphology, and size of the precipitates while SAXS and WAXS provide qualitative and quantitative information concerning the time-dependent size and volume fraction evolution of the precipitates at different stages of the precipitation sequence. Within themore » experimental time resolution, precipitation at these ageing temperatures involves dissolution of nanometer-sized small clusters and formation of the planar S phase precipitates. Using a three-parameter scattering model constructed on the basis of TEM results, we established the temperature-dependent kinetics for the cluster-dissolution and S-phase formation processes simultaneously. These two processes are shown to have different kinetic rates, with the cluster-dissolution rate approximately double the S-phase formation rate. We identified a dissolution activation energy at (149.5 ± 14.6) kJ mol-1, which translates to (1.55 ± 0.15) eV/atom, as well as an activation energy for the formation of S precipitates at (129.2 ± 5.4) kJ mol-1, i.e. (1.33 ± 0.06) eV/atom. Importantly, the SAXS/WAXS results show the absence of an intermediate Guinier-Preston Bagaryatsky 2 (GPB2)/S" phase in the samples under the experimental ageing conditions. These results are further validated by precipitation simulations that are based on Langer-Schwartz theory and a Kampmann-Wagner numerical method.« less

Diffuse scattering measurements of static atomic displacements in crystalline binary solid solutions

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

Ice, G.E.; Sparks, C.J.; Jiang, X.

1997-09-01

Diffuse x-ray scattering from crystalline solid solutions is sensitive to both local chemical order and local bond distances. In short-range ordered alloys, fluctuations of chemistry and bond distances break the long-range symmetry of the crystal within a local region and contribute to the total energy of the alloy. Recent use of tunable synchrotron radiation to change the x-ray scattering contrast between elements has greatly advanced the measurement of bond distances between the three kinds of atom pairs found in crystalline binary alloys. The estimated standard deviation on these recovered static displacements approaches {+-}0.001 {angstrom} (0.0001 nm) which is an ordermore » of magnitude more precise than obtained with EXAFS. In addition, both the radial and tangential displacements can be recovered to five near neighbors and beyond. These static displacement measurements provide new information which challenges the most advanced theoretical models of binary crystalline alloys. 29 refs., 8 figs., 2 tabs.« less

Phonon localization transition in relaxor ferroelectric PZN-5%PT

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

Manley, Michael E.; Christianson, Andrew D.; Abernathy, Douglas L.

Relaxor ferroelectric behavior occurs in many disordered ferroelectric materials but is not well understood at the atomic level. Recent experiments and theoretical arguments indicate that Anderson localization of phonons instigates relaxor behavior by driving the formation of polar nanoregions (PNRs). Here, we use inelastic neutron scattering to observe phonon localization in relaxor ferroelectric PZN-5%PT (0.95[Pb(Zn 1/3 Nb 2/3)O 3]–0.05PbTiO 3) and detect additional features of the localization process. In the lead, up to phonon localization on cooling, the local resonant modes that drive phonon localization increase in number. The increase in resonant scattering centers is attributed to a known increasemore » in the number of locally off centered Pb atoms on cooling. The transition to phonon localization occurs when these random scattering centers increase to a concentration where the Ioffe-Regel criterion is satisfied for localizing the phonon. Finally, we also model the effects of damped mode coupling on the observed phonons and phonon localization structure.« less

Phonon localization transition in relaxor ferroelectric PZN-5%PT

DOE PAGES

Manley, Michael E.; Christianson, Andrew D.; Abernathy, Douglas L.; ...

2017-03-27

Relaxor ferroelectric behavior occurs in many disordered ferroelectric materials but is not well understood at the atomic level. Recent experiments and theoretical arguments indicate that Anderson localization of phonons instigates relaxor behavior by driving the formation of polar nanoregions (PNRs). Here, we use inelastic neutron scattering to observe phonon localization in relaxor ferroelectric PZN-5%PT (0.95[Pb(Zn 1/3 Nb 2/3)O 3]–0.05PbTiO 3) and detect additional features of the localization process. In the lead, up to phonon localization on cooling, the local resonant modes that drive phonon localization increase in number. The increase in resonant scattering centers is attributed to a known increasemore » in the number of locally off centered Pb atoms on cooling. The transition to phonon localization occurs when these random scattering centers increase to a concentration where the Ioffe-Regel criterion is satisfied for localizing the phonon. Finally, we also model the effects of damped mode coupling on the observed phonons and phonon localization structure.« less

Polarized Continuum Radiation from Stellar Atmospheres

NASA Astrophysics Data System (ADS)

Harrington, J. Patrick

2015-10-01

Continuum scattering by free electrons can be significant in early type stars, while in late type stars Rayleigh scattering by hydrogen atoms or molecules may be important. Computer programs used to construct models of stellar atmospheres generally treat the scattering of the continuum radiation as isotropic and unpolarized, but this scattering has a dipole angular dependence and will produce polarization. We review an accurate method for evaluating the polarization and limb darkening of the radiation from model stellar atmospheres. We use this method to obtain results for: (i) Late type stars, based on the MARCS code models (Gustafsson et al. 2008), and (ii) Early type stars, based on the NLTE code TLUSTY (Lanz and Hubeny 2003). These results are tabulated at http://www.astro.umd.edu/~jph/Stellar_Polarization.html. While the net polarization vanishes for an unresolved spherical star, this symmetry is broken by rapid rotation or by the masking of part of the star by a binary companion or during the transit of an exoplanet. We give some numerical results for these last cases.

Quasielastic small-angle neutron scattering from heavy water solutions of cyclodextrins

NASA Astrophysics Data System (ADS)

Kusmin, André; Lechner, Ruep E.; Saenger, Wolfram

2011-01-01

We present a model for quasielastic neutron scattering (QENS) by an aqueous solution of compact and inflexible molecules. This model accounts for time-dependent spatial pair correlations between the atoms of the same as well as of distinct molecules and includes all coherent and incoherent neutron scattering contributions. The extension of the static theory of the excluded volume effect [A. K. Soper, J. Phys.: Condens. Matter 9, 2399 (1997)] to the time-dependent (dynamic) case allows us to obtain simplified model expressions for QENS spectra in the low Q region in the uniform fluid approximation. The resulting expressions describe the quasielastic small-angle neutron scattering (QESANS) spectra of D _2O solutions of native and methylated cyclodextrins well, yielding in particular translational and rotational diffusion coefficients of these compounds in aqueous solution. Finally, we discuss the full potential of the QESANS analysis (that is, beyond the uniform fluid approximation), in particular, the information on solute-solvent interactions (e.g., hydration shell properties) that such an analysis can provide, in principle.

Description of the atomic disorder (local order) in crystals by the mixed-symmetry method

NASA Astrophysics Data System (ADS)

Dudka, A. P.; Novikova, N. E.

2017-11-01

An approach to the description of local atomic disorder (short-range order) in single crystals by the mixed-symmetry method based on Bragg scattering data is proposed, and the corresponding software is developed. In defect-containing crystals, each atom in the unit cell can be described by its own symmetry space group. The expression for the calculated structural factor includes summation over different sets of symmetry operations for different atoms. To facilitate the search for new symmetry elements, an "atomic disorder expert" was developed, which estimates the significance of tested models. It is shown that the symmetry lowering for some atoms correlates with the existence of phase transitions (in langasite family crystals) and the anisotropy of physical properties (in rare-earth dodecaborides RB12).

Compton spectra of atoms at high x-ray intensity

NASA Astrophysics Data System (ADS)

Son, Sang-Kil; Geffert, Otfried; Santra, Robin

2017-03-01

Compton scattering is the nonresonant inelastic scattering of an x-ray photon by an electron and has been used to probe the electron momentum distribution in gas-phase and condensed-matter samples. In the low x-ray intensity regime, Compton scattering from atoms dominantly comes from bound electrons in neutral atoms, neglecting contributions from bound electrons in ions and free (ionized) electrons. In contrast, in the high x-ray intensity regime, the sample experiences severe ionization via x-ray multiphoton multiple ionization dynamics. Thus, it becomes necessary to take into account all the contributions to the Compton scattering signal when atoms are exposed to high-intensity x-ray pulses provided by x-ray free-electron lasers (XFELs). In this paper, we investigate the Compton spectra of atoms at high x-ray intensity, using an extension of the integrated x-ray atomic physics toolkit, xatom. As the x-ray fluence increases, there is a significant contribution from ionized electrons to the Compton spectra, which gives rise to strong deviations from the Compton spectra of neutral atoms. The present study provides not only understanding of the fundamental XFEL-matter interaction but also crucial information for single-particle imaging experiments, where Compton scattering is no longer negligible. , which features invited work from the best early-career researchers working within the scope of J. Phys. B. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Sang-Kil Son was selected by the Editorial Board of J. Phys. B as an Emerging Leader.

Applications of Collisional Radiative Modeling of Helium and Deuterium for Image Tomography Diagnostic of Te, Ne, and ND in the DIII-D Tokamak

NASA Astrophysics Data System (ADS)

Munoz Burgos, J. M.; Brooks, N. H.; Fenstermacher, M. E.; Meyer, W. H.; Unterberg, E. A.; Schmitz, O.; Loch, S. D.; Balance, C. P.

2011-10-01

We apply new atomic modeling techniques to helium and deuterium for diagnostics in the divertor and scrape-off layer regions. Analysis of tomographically inverted images is useful for validating detachment prediction models and power balances in the divertor. We apply tomographic image inversion from fast tangential cameras of helium and Dα emission at the divertor in order to obtain 2D profiles of Te, Ne, and ND (neutral ion density profiles). The accuracy of the atomic models for He I will be cross-checked against Thomson scattering measurements of Te and Ne. This work summarizes several current developments and applications of atomic modeling into diagnostic at the DIII-D tokamak. Supported in part by the US DOE under DE-AC05-06OR23100, DE-FC02-04ER54698, DE-AC52-07NA27344, and DE-AC05-00OR22725.

Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models.

PubMed

Nogueira, Juan J; Vázquez, Saulo A; Mazyar, Oleg A; Hase, William L; Perkins, Bradford G; Nesbitt, David J; Martínez-Núñez, Emilio

2009-04-23

The dynamics of collisions of CO2 with a perfluorinated alkanethiol self-assembled monolayer (F-SAM) on gold were investigated by classical trajectory calculations using explicit atom (EA) and united atom (UA) models to represent the F-SAM surface. The CO2 molecule was directed perpendicularly to the surface at initial collision energies of 1.6, 4.7, 7.7, and 10.6 kcal/mol. Rotational distributions of the scattered CO2 molecules are in agreement with experimental distributions determined for collisions of CO2 with liquid surfaces of perfluoropolyether. The agreement is especially good for the EA model. The role of the mass in the efficiency of the energy transfer was investigated in separate simulations in which the mass of the F atoms was replaced by either that of hydrogen or chlorine, while keeping the potential energy function unchanged. The calculations predict the observed trend that less energy is transferred to the surface as the mass of the alkyl chains increases. Significant discrepancies were found between results obtained with the EA and UA models. The UA surface leads to an enhancement of the energy transfer efficiency in comparison with the EA surface. The reason for this is in the softer structure of the UA surface, which facilitates transfer from translation to interchain vibrational modes.

Diffusion and mobility of atomic particles in a liquid

NASA Astrophysics Data System (ADS)

Smirnov, B. M.; Son, E. E.; Tereshonok, D. V.

2017-11-01

The diffusion coefficient of a test atom or molecule in a liquid is determined for the mechanism where the displacement of the test molecule results from the vibrations and motion of liquid molecules surrounding the test molecule and of the test particle itself. This leads to a random change in the coordinate of the test molecule, which eventually results in the diffusion motion of the test particle in space. Two models parameters of interaction of a particle and a liquid are used to find the activation energy of the diffusion process under consideration: the gas-kinetic cross section for scattering of test molecules in the parent gas and the Wigner-Seitz radius for test molecules. In the context of this approach, we have calculated the diffusion coefficient of atoms and molecules in water, where based on experimental data, we have constructed the dependence of the activation energy for the diffusion of test molecules in water on the interaction parameter and the temperature dependence for diffusion coefficient of atoms or molecules in water within the models considered. The statistically averaged difference of the activation energies for the diffusion coefficients of different test molecules in water that we have calculated based on each of the presented models does not exceed 10% of the diffusion coefficient itself. We have considered the diffusion of clusters in water and present the dependence of the diffusion coefficient on the cluster size. The accuracy of the presented formulas for the diffusion coefficient of atomic particles in water is estimated to be 50%.

Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential

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

Azuri, Asaf; Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il

2015-07-07

In-plane two and three dimensional diffraction patterns are computed for the vertical scattering of an Ar atom from a frozen LiF(100) surface. Suitable collimation of the incoming wavepacket serves to reveal the quantum mechanical diffraction. The interaction potential is based on a fit to an ab initio potential calculated using density functional theory with dispersion corrections. Due to the potential coupling found between the two horizontal surface directions, there are noticeable differences between the quantum angular distributions computed for two and three dimensional scattering. The quantum results are compared to analogous classical Wigner computations on the same surface and withmore » the same conditions. The classical dynamics largely provides the envelope for the quantum diffractive scattering. The classical results also show that the corrugation along the [110] direction of the surface is smaller than along the [100] direction, in qualitative agreement with experimental observations of unimodal and bimodal scattering for the [110] and [100] directions, respectively.« less

Low Energy Positron Scattering, Transport, and Applications

NASA Astrophysics Data System (ADS)

Buckman, Stephen

2017-04-01

Relatively intense, high energy-resolution beams of low-energy positrons are now available through the use of buffer-gas (Surko) traps. These have led to measurements of interaction cross sections for a broad range of atoms and molecules, including molecules of biological interest. The increased energy resolution, and experimental techniques developed for scattering in strong magnetic fields has also enabled highly accurate measurements of discrete excitation processes such as electronic and vibrational excitation, positronium formation and ionization in a range of atomic and molecular species. This talk will review some of these measurements and discuss their application in new and sophisticated models of positron transport which aim, for example, to provide a better understanding of the atomic and molecular processes which occur when positrons are emitted in the body during a Positron Emission Tomography scan. This work is part of a broad collaboration between the ANU (James Sullivan, Joshua Machacek), Flinders University (Michael Brunger), James Cook University (Ronald White and co-workers) CSIC Madrid (Gustavo Garcia) and the Institute of Physics, Belgrade (Zoran Petrovic and colleagues).

Optical potential approach to the electron-atom impact ionization threshold problem

NASA Technical Reports Server (NTRS)

Temkin, A.; Hahn, Y.

1973-01-01

The problem of the threshold law for electron-atom impact ionization is reconsidered as an extrapolation of inelastic cross sections through the ionization threshold. The cross sections are evaluated from a distorted wave matrix element, the final state of which describes the scattering from the Nth excited state of the target atom. The actual calculation is carried for the e-H system, and a model is introduced which is shown to preserve the essential properties of the problem while at the same time reducing the dimensionability of the Schrodinger equation. Nevertheless, the scattering equation is still very complex. It is dominated by the optical potential which is expanded in terms of eigen-spectrum of QHQ. It is shown by actual calculation that the lower eigenvalues of this spectrum descend below the relevant inelastic thresholds; it follows rigorously that the optical potential contains repulsive terms. Analytical solutions of the final state wave function are obtained with several approximations of the optical potential.

Time Dependent Channel Packet Calculation of Two Nucleon Scattering Matrix Elements

DTIC Science & Technology

2010-03-01

solutions, 46 ( ) ( )1 1 11 ( ) cos sinL L L L Lr Akr j kr krψ δ η δ= −   (3.70) Here, A is an arbitrary constant, Lδ is the phase shift...iv AFIT/DS/ENP/10-M03 Abstract A new approach to calculating nucleon-nucleon scattering matrix...elements using a proven atomic time-dependent wave packet technique is investigated. Using this technique, reactant and product wave packets containing

Dual species entanglement of Rb and Cs qubits with Rydberg blockade for crosstalk free qubit measurements

NASA Astrophysics Data System (ADS)

Baker, Kevin; Yu, Zhaoning; Ebert, Matthew; Sun, Yuan; Saffman, Mark

2016-05-01

One of the outstanding challenges facing neutral atom qubit approaches to quantum computation is suppression of crosstalk between proximal qubits due to scattered light that is generated during optical pumping and measurement operations. We have recently proposed a dual species approach to solving this challenge whereby computational qubits encoded in Cs atoms are entangled with Rb atoms via an interspecies Rydberg interaction. The quantum state of a Cs atom can then be readout by measuring the state of a Rb atom. The difference in resonant wavelengths of the two species effectively suppresses crosstalk. We will present progress towards experimental demonstration of dual species entanglement using Rb and Cs atoms cotrapped in a single beam optical trap. Work supported by the ARL CDQI.

Superradiance in a Large and Dilute Cloud of Cold Atoms in the Linear-Optics Regime.

PubMed

Araújo, Michelle O; Krešić, Ivor; Kaiser, Robin; Guerin, William

2016-08-12

Superradiance has been extensively studied in the 1970s and 1980s in the regime of superfluorescence, where a large number of atoms are initially excited. Cooperative scattering in the linear-optics regime, or "single-photon superradiance," has been investigated much more recently, and superradiant decay has also been predicted, even for a spherical sample of large extent and low density, where the distance between atoms is much larger than the wavelength. Here, we demonstrate this effect experimentally by directly measuring the decay rate of the off-axis fluorescence of a large and dilute cloud of cold rubidium atoms after the sudden switch off of a low-intensity laser driving the atomic transition. We show that, at large detuning, the decay rate increases with the on-resonance optical depth. In contrast to forward scattering, the superradiant decay of off-axis fluorescence is suppressed near resonance due to attenuation and multiple-scattering effects.

Scattered electrons in microscopy and microanalysis

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

Ottensmeyer, F.P.

The use of scattered electrons alone for direct imaging of biological specimens makes it possible to obtain structural information at atomic and near-atomic spatial resolutions of 0.3 to 0.5 nanometer. While this is not as good as the resolution possible with x-ray crystallography, such an approach provides structural information rapidly on individual macromolecules that have not been, and possibly cannot be, crystallized. Analysis of the spectrum of energies of scattered electrons and imaging of the latter with characteristic energy bands within the spectrum produces a powerful new technique of atomic microanalysis. This technique, which has a spatial resolution of aboutmore » 0.5 nanometer and a minimum detection sensitivity of about 50 atoms of phosphorus, is especially useful for light atom analysis and appears to have applications in molecular biology, cell biology, histology, pathology, botany, and many other fields.« less

Scattered electrons in microscopy and microanalysis

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

Ottensmeyer, F.P.

The use of scattered electrons alone for direct imaging of biological specimens makes it possible to obtain structural information at atomic and near-atomic spatial resolutions of 0.3 to 0.5 nanometer. While this is not as good as the resolution possible with x-ray crystallography, such an approach provides structural information rapidly on individual macromolecules that have not been, and possibly cannot be, crystallized. Analysis of the spectrum of energies of scattered electrons and imaging of the latter with characteristic energy bands within the spectrum produce a powerful new technique of atomic microanalysis. This technique, which has a spatial resolution of aboutmore » 0.5 nanometer and a minimum detection sensitivity of about 50 atoms of phosphorus, is especially useful for light atom analysis and appears to have applications in molecular biology, cell biology, histology, pathology, botany, and many other fields.« less

Ignition and combustion characteristics of metallized propellants, phase 2

NASA Technical Reports Server (NTRS)

Mueller, D. C.; Turns, S. R.

1994-01-01

Experimental and analytical investigations focusing on aluminum/hydrocarbon gel droplet secondary atomization and its effects on gel-fueled rocket engine performance are being conducted. A single laser sheet sizing/velocimetry diagnostic technique, which should eliminate sizing bias in the data collection process, has been designed and constructed to overcome limitations of the two-color forward-scatter technique used in previous work. Calibration of this system is in progress and the data acquisition/validation code is being written. Narrow-band measurements of radiant emission, discussed in previous reports, will be used to determine if aluminum ignition has occurred in a gel droplet. A one-dimensional model of a gel-fueled rocket combustion chamber, described in earlier reports, has been exercised in conjunction with a two-dimensional, two-phase nozzle code to predict the performance of an aluminum/hydrocarbon fueled engine. Estimated secondary atomization effects on propellant burnout distance, condensed particle radiation losses to the chamber walls, and nozzle two phase flow losses are also investigated. Calculations indicate that only modest secondary atomization is required to significantly reduce propellant burnout distances, aluminum oxide residual size, and radiation heat losses. Radiation losses equal to approximately 2-13 percent of the energy released during combustion were estimated, depending on secondary atomization intensity. A two-dimensional, two-phase nozzle code was employed to estimate radiation and nozzle two phase flow effects on overall engine performance. Radiation losses yielded a one percent decrease in engine Isp. Results also indicate that secondary atomization may have less effect on two-phase losses than it does on propellant burnout distance and no effect if oxide particle coagulation and shear induced droplet breakup govern oxide particle size. Engine Isp was found to decrease from 337.4 to 293.7 seconds as gel aluminum mass loading was varied from 0-70 wt percent. Engine Isp efficiencies, accounting for radiation and two phase flow effects, on the order of 0.946 were calculated for a 60 wt percent gel, assuming a fragmentation ratio of five.

The exact solution of a four-body Coulomb problem

NASA Astrophysics Data System (ADS)

Ray, Hasi

2018-03-01

The elastic collision between two H-like atoms utilizing an ab initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb interaction terms in the direct and exchange channels are treated exactly, is studied thoroughly. A coupled-channel methodology in momentum space is used to solve Lippman-Schwinger equation following the integral approach. The new SEM code [Ray, Pramana 83, 907 (2014)] in which the Born-Oppenheimer (BO) scattering amplitude acts as input to derive the SEM amplitude using partial wave analysis, is utilized to study the s-, p-, d-wave elastic phase shifts and the corresponding partial cross sections. An augmented-Born approximation is used to include the contribution of higher partial waves more accurately to determine the total/integrated elastic cross sections. The effective range theory is used to determine the scattering lengths and effective ranges in the s-wave elastic scattering. The systems studied are Ps-Ps, Ps-Mu, Ps-H, Ps-D, Ps-T, Mu-Mu, Mu-H, Mu-D, Mu-T, H-H, H-D, H-T, D-D, D-T, T-T. The SEM includes the non-adiabatic short-range effects due to exchange. The MSEM code [Ray, Pramana 83, 907 (2014)] is used to study the effect of the long-range van der Waals interaction due to induced dipole polarizabilities of the atoms in H(1s)-H(1s) elastic collision. The dependence of scattering length on the reduced mass of the system and the dependence of scattering length on the strength of long-range van der Waals interaction that varies with the minimum interatomic distance are observed. Contribution to the Topical Issue "Low Energy Positron and Electron Interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Monitoring electrostatically-induced deflection, strain and doping in suspended graphene using Raman spectroscopy

NASA Astrophysics Data System (ADS)

Metten, Dominik; Froehlicher, Guillaume; Berciaud, Stéphane

2017-03-01

Electrostatic gating offers elegant ways to simultaneously strain and dope atomically thin membranes. Here, we report on a detailed in situ Raman scattering study on graphene, suspended over a Si/SiO2 substrate. In such a layered structure, the intensity of the Raman G- and 2D-mode features of graphene are strongly modulated by optical interference effects and allow an accurate determination of the electrostatically-induced membrane deflection, up to irreversible collapse. The membrane deflection is successfully described by an electromechanical model, which we also use to provide useful guidelines for device engineering. In addition, electrostatically-induced tensile strain is determined by examining the softening of the Raman features. Due to a small residual charge inhomogeneity, we find that non-adiabatic anomalous phonon softening is negligible compared to strain-induced phonon softening. These results open perspectives for innovative Raman scattering-based readout schemes in two-dimensional nanoresonators.

X-ray Emission Line Anisotropy Effects on the Isoelectronic Temperature Measurement Method

NASA Astrophysics Data System (ADS)

Liedahl, Duane; Barrios, Maria; Brown, Greg; Foord, Mark; Gray, William; Hansen, Stephanie; Heeter, Robert; Jarrott, Leonard; Mauche, Christopher; Moody, John; Schneider, Marilyn; Widmann, Klaus

2016-10-01

Measurements of the ratio of analogous emission lines from isoelectronic ions of two elements form the basis of the isoelectronic method of inferring electron temperatures in laser-produced plasmas, with the expectation that atomic modeling errors cancel to first order. Helium-like ions are a common choice in many experiments. Obtaining sufficiently bright signals often requires sample sizes with non-trivial line optical depths. For lines with small destruction probabilities per scatter, such as the 1s2p-1s2 He-like resonance line, repeated scattering can cause a marked angular dependence in the escaping radiation. Isoelectronic lines from near-Z equimolar dopants have similar optical depths and similar angular variations, which leads to a near angular-invariance for their line ratios. Using Monte Carlo simulations, we show that possible ambiguities associated with anisotropy in deriving electron temperatures from X-ray line ratios are minimized by exploiting this isoelectronic invariance.

Quantum Computation and Simulation Using Neutral Fermionic Atoms

DTIC Science & Technology

2014-06-06

labeled n = 1) Efimov trimer crosses the three-atom scattering threshold. Working in the context of nuclear physics in the early 1970’s, Vitaly Efimov...permit the observation of anti-ferromagnetic ordering in the Hubbard model. (a) Papers published in peer-reviewed journals ( N /A for none) Enter List of...Physics, (06 2011): 0. doi: TOTAL: 7 Number of Papers published in peer-reviewed journals: (b) Papers published in non-peer-reviewed journals ( N /A for

Atomic Beam Scattering Methods to Study Overlayer Structures and H-Surface Interaction Relevant to Astrophysics

NASA Astrophysics Data System (ADS)

Lin, Jingsu

In this thesis we present results of experimental methods for studying surface structures of ultra-thin films and describe a new apparatus to study the recombination of atomic hydrogen on well characterized low temperature surface using atomic and molecular beam methods. We have used atomic beam scattering (ABS) to characterize the growth of mercury and lead overlayers on Cu(001) surface. The structures of ordered phases have been identified using ABS and low-energy electron diffraction (LEED). A model to analyze diffraction data from these phases is presented. The new apparatus we are going to describe includes a high performance atomic hydrogen source using radio-frequency (RF) dissociation. The dissociation efficiency can be as high as 90% in the optimized pressure range. An atomic hydrogen beam line has been added to our ultra-high vacuum (UHV) scattering apparatus. We have also designed and constructed a low temperature sample manipulator for experiments at liquid helium temperatures. The manipulator has one degree of freedom of rotation and the capability of heating the sample to 700K and cooling down to 12K. The first sample studied was a single graphite surface. We have used a He beam to characterize the sample surface and to monitor deposition of H on the sample surface in real time. A series of "adsorption curves" have been obtained at different temperature and doses. We found that at temperatures below 16K, both H and H_2 have formed a partial layer on the surface. From adsorption curve, we deduce that the initial sticking coefficient for H is about 0.06 when surface at 16K. When the H beam is interrupted, the He specularly reflected beam recovers partially, indicating that hydrogen atoms desorb, while others remain on the surface. The residual coverage of H is estimated to be about 2% of a monolayer.

Measuring the leading hadronic contribution to the muon g-2 via μ e scattering

NASA Astrophysics Data System (ADS)

Abbiendi, G.; Calame, C. M. Carloni; Marconi, U.; Matteuzzi, C.; Montagna, G.; Nicrosini, O.; Passera, M.; Piccinini, F.; Tenchini, R.; Trentadue, L.; Venanzoni, G.

2017-03-01

We propose a new experiment to measure the running of the electromagnetic coupling constant in the space-like region by scattering high-energy muons on atomic electrons of a low- Z target through the elastic process μ e → μ e. The differential cross section of this process, measured as a function of the squared momentum transfer t=q^2<0, provides direct sensitivity to the leading-order hadronic contribution to the muon anomaly a^{HLO}_{μ }. By using a muon beam of 150 GeV, with an average rate of ˜ 1.3 × 10^7 muon/s, currently available at the CERN North Area, a statistical uncertainty of ˜ 0.3% can be achieved on a^{HLO}_{μ } after two years of data taking. The direct measurement of a^{HLO}_{μ } via μ e scattering will provide an independent determination, competitive with the time-like dispersive approach, and consolidate the theoretical prediction for the muon g-2 in the Standard Model. It will allow therefore a firmer interpretation of the measurements of the future muon g-2 experiments at Fermilab and J-PARC.

Gaussian basis functions for highly oscillatory scattering wavefunctions

NASA Astrophysics Data System (ADS)

Mant, B. P.; Law, M. M.

2018-04-01

We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.

Reversal of photon-scattering errors in atomic qubits.

PubMed

Akerman, N; Kotler, S; Glickman, Y; Ozeri, R

2012-09-07

Spontaneous photon scattering by an atomic qubit is a notable example of environment-induced error and is a fundamental limit to the fidelity of quantum operations. In the scattering process, the qubit loses its distinctive and coherent character owing to its entanglement with the photon. Using a single trapped ion, we show that by utilizing the information carried by the photon, we are able to coherently reverse this process and correct for the scattering error. We further used quantum process tomography to characterize the photon-scattering error and its correction scheme and demonstrate a correction fidelity greater than 85% whenever a photon was measured.

Stacking of 2D electron gases in Ge probed at the atomic level and its correlation to low-temperature magnetotransport.

PubMed

Scappucci, G; Klesse, W M; Hamilton, A R; Capellini, G; Jaeger, D L; Bischof, M R; Reidy, R F; Gorman, B P; Simmons, M Y

2012-09-12

Stacking of two-dimensional electron gases (2DEGs) obtained by δ-doping of Ge and patterned by scanning probe lithography is a promising approach to realize ultrascaled 3D epitaxial circuits, where multiple layers of active electronic components are integrated both vertically and horizontally. We use atom probe tomography and magnetotransport to correlate the real space 3D atomic distribution of dopants in the crystal with the quantum correction to the conductivity observed at low temperatures, probing if closely stacked δ-layers in Ge behave as independent 2DEGs. We find that at a separation of 9 nm the stacked-2DEGs, while interacting, still maintain their individuality in terms of electron transport and show long phase coherence lengths (∼220 nm). Strong vertical electron confinement is crucial to this finding, resulting in an interlayer scattering time much longer (∼1000 × ) than the scattering time within the dopant plane.

Radio-Frequency-Controlled Cold Collisions and Universal Properties of Unitary Bose Gases

NASA Astrophysics Data System (ADS)

Ding, Yijue

This thesis investigates two topics: ultracold atomic collisions in a radio-frequency field and universal properties of a degenerate unitary Bose gas. One interesting point of the unitary Bose gas is that the system has only one length scale, that is, the average interparticle distance. This single parameter determines all properties of the gas, which is called the universality of the system. We first introduce a renormalized contact interaction to extend the validity of the zero-range interaction to large scattering lengths. Then this renormalized interaction is applied to many-body theories to determined those universal relations of the system. From the few-body perspective, we discuss the scattering between atoms in a single-color radio-frequency field. Our motivation is proposing the radio-frequency field as an effective tool to control interactions between cold atoms. Such a technique may be useful in future experiments such as creating phase transitions in spinor condensates. We also discuss the formation of ultracold molecules using radio-freqency fields from a time-dependent approach.

Electron ptychographic phase imaging of light elements in crystalline materials using Wigner distribution deconvolution

DOE PAGES

Yang, Hao; MacLaren, Ian; Jones, Lewys; ...

2017-04-01

Recent development in fast pixelated detector technology has allowed a two dimensional diffraction pattern to be recorded at every probe position of a two dimensional raster scan in a scanning transmission electron microscope (STEM), forming an information-rich four dimensional (4D) dataset. Electron ptychography has been shown to enable efficient coherent phase imaging of weakly scattering objects from a 4D dataset recorded using a focused electron probe, which is optimised for simultaneous incoherent Z-contrast imaging and spectroscopy in STEM. Thus coherent phase contrast and incoherent Z-contrast imaging modes can be efficiently combined to provide a good sensitivity of both light andmore » heavy elements at atomic resolution. Here, we explore the application of electron ptychography for atomic resolution imaging of strongly scattering crystalline specimens, and present experiments on imaging crystalline specimens including samples containing defects, under dynamical channelling conditions using an aberration corrected microscope. A ptychographic reconstruction method called Wigner distribution deconvolution (WDD) was implemented. Our experimental results and simulation results suggest that ptychography provides a readily interpretable phase image and great sensitivity for imaging light elements at atomic resolution in relatively thin crystalline materials.« less

A Spaceflight Experiment to Determine the Effect of Chamfered Sample Holders on Atomic Oxygen Erosion

NASA Technical Reports Server (NTRS)

Girish, Kshama; Banks, Bruce A.; De Groh, Kim K.

2017-01-01

The exteriors of low Earth orbit (LEO) spacecraft are subjected to many environmental threats that can cause the surface materials to degrade. One of these threats is atomic oxygen (AO), which is formed by photo dissociation of molecular oxygen by energetic UV radiation. Atomic oxygen exposure can result in oxidative erosion of polymers leading to structural or thermal failure of spacecraft components. The amount of AO erosion expected during a mission can be calculated by knowing the AO erosion yield (Ey, volume loss per incident atom) of the material and the AO fluence expected for the mission. The Ey can be determined through dehydrated mass loss measurements of test samples if one knows the AO fluence, density, and exposure area. Such measurements have been made as part of flight experiments, including the Materials International Space Station Experiment 2 (MISSE 2) Polymers Experiment. The MISSE 2 Polymers Experiment sample holders had chamfered circular apertures that controlled the exposure area, but also allowed some additional AO to scatter from the chamfered edges onto the samples thus causing some samples to erode thru and peel at their perimeter due to this scattering effect. By modeling the scattered AO flux one can predict the actual total AO fluence, and hence more accurate sample Ey. Sample holders with different chamfered-perimeter to exposed-area ratios have been designed for future spaceflight experiments that allow a more accurate determination of the Ey for large area polymers, representative of their use on spacecraft surfaces.

Total electron scattering cross section from pyridine molecules in the energy range 10-1000 eV

NASA Astrophysics Data System (ADS)

Dubuis, A. Traoré; Costa, F.; da Silva, F. Ferreira; Limão-Vieira, P.; Oller, J. C.; Blanco, F.; García, G.

2018-05-01

We report on experimental total electron scattering cross-section (TCS) from pyridine (C5H5N) for incident electron energies between 10 and 1000 eV, with experimental uncertainties within 5-10%, as measured with a double electrostatic analyser apparatus. The experimental results are compared with our theoretical calculations performed within the independent atom model complemented with a screening corrected additivity rule (IAM-SCAR) procedure which has been updated by including interference effects. A good level of agreement is found between both data sources within the experimental uncertainties. The present TCS results for electron impact energy under study contribute, together with other scattering data available in the literature, to achieve a consistent set of cross section data for modelling purposes.

Approach to thermal equilibrium in atomic collisions.

PubMed

Zhang, P; Kharchenko, V; Dalgarno, A; Matsumi, Y; Nakayama, T; Takahashi, K

2008-03-14

The energy relaxation of fast atoms moving in a thermal bath gas is explored experimentally and theoretically. Two time scales characterize the equilibration, one a short time, in which the isotropic energy distribution profile relaxes to a Maxwellian shape at some intermediate effective temperature, and the second, a longer time in which the relaxation preserves a Maxwellian distribution and its effective temperature decreases continuously to the bath gas temperature. The formation and preservation of a Maxwellian distribution does not depend on the projectile to bath gas atom mass ratio. This two-stage behavior arises due to the dominance of small angle scattering and small energy transfer in the collisions of neutral particles. Measurements of the evolving Doppler profiles of emission from excited initially energetic nitrogen atoms traversing bath gases of helium and argon confirm the theoretical predictions.

Elastic electron scattering from formamide

NASA Astrophysics Data System (ADS)

Buk, M. V.; Bardela, F. P.; da Silva, L. A.; Iga, I.; Homem, M. G. P.

2018-05-01

Differential cross sections for elastic electron scattering by formamide (NH2CHO) were measured in the 30–800 eV and 10°–120° ranges. The angular distribution of scattered electrons was obtained using a crossed electron beam-molecular beam geometry. The relative flow technique was applied to normalize our data. Integral and momentum-transfer cross sections were derived from the measured differential cross sections. Theoretical results in the framework of the independent-atom model at the static-exchange-polarization plus absorption level of approximation are also given. The present measured and calculated results are compared with those available in the literature showing a generally good agreement.

Atomizing-gas temperature effect on cryogenic spray dropsize

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1993-01-01

Correlating expressions for two-phase flow breakup of liquid nitrogen, LN2, jets in sonic velocity nitrogen gasflows were obtained for an atomizing-gas temperature range of 111 to 442 K. The correlations were based on characteristic dropsize measurements obtained with a scattered-light scanner. The effect of droplet vaporization on the measurements of the volume-median dropsize was calculated by using previously determined heat and momentum transfer expressions for droplets evaporating in high-velocity gasflow. Finally, the dropsize of the originally unvaporized spray was calculated, normalized with respect to jet diameter and correlated with atomizing-gas flowrate and temperature.

Simple model for molecular scattering

NASA Astrophysics Data System (ADS)

Mehta, Nirav; Ticknor, Christopher; Hazzard, Kaden

2017-04-01

The collisions of ultracold molecules are qualitatively different from the collisions of ultracold atoms due to the high density of bimolecular resonances near the collision energy. We present results from a simple N-channel scattering model with square-well channel potentials and constant channel couplings (inside the well) designed to reproduce essential features of chaotic molecular scattering. The potential depths and channel splittings are tuned to reproduce the appropriate density of states for the short-range bimolecular collision complex (BCC), which affords a direct comparison of the resulting level-spacing distribution to that expected from random matrix theory (RMT), namely the so-called Wigner surmise. The density of states also sets the scale for the rate of dissociation from the BCC to free molecules, as approximated by transition state theory (TST). Our model affords a semi-analytic solution for the scattering amplitude in the open channel, and a determinantal equation for the eigenenergies of the short-ranged BCC. It is likely the simplest finite-ranged scattering model that can be compared to expectations from the approximations of RMT, and TST. The validity of these approximations has implications for the many-channel Hubbard model recently developed. This research was funded in part by the National Science Foundation under Grant No. NSF PHY-1125915.

Possibility to Probe Negative Values of a Wigner Function in Scattering of a Coherent Superposition of Electronic Wave Packets by Atoms.

PubMed

Karlovets, Dmitry V; Serbo, Valeriy G

2017-10-27

Within a plane-wave approximation in scattering, an incoming wave packet's Wigner function stays positive everywhere, which obscures such purely quantum phenomena as nonlocality and entanglement. With the advent of the electron microscopes with subnanometer-sized beams, one can enter a genuinely quantum regime where the latter effects become only moderately attenuated. Here we show how to probe negative values of the Wigner function in scattering of a coherent superposition of two Gaussian packets with a nonvanishing impact parameter between them (a Schrödinger's cat state) by atomic targets. For hydrogen in the ground 1s state, a small parameter of the problem, a ratio a/σ_{⊥} of the Bohr radius a to the beam width σ_{⊥}, is no longer vanishing. We predict an azimuthal asymmetry of the scattered electrons, which is found to be up to 10%, and argue that it can be reliably detected. The production of beams with the not-everywhere-positive Wigner functions and the probing of such quantum effects can open new perspectives for noninvasive electron microscopy, quantum tomography, particle physics, and so forth.

A comparative study of inelastic scattering models at energy levels ranging from 0.5 keV to 10 keV

NASA Astrophysics Data System (ADS)

Hu, Chia-Yu; Lin, Chun-Hung

2017-03-01

Six models, including a single-scattering model, four hybrid models, and one dielectric function model, were evaluated using Monte Carlo simulations for aluminum and copper at incident beam energies ranging from 0.5 keV to 10 keV. The inelastic mean free path, mean energy loss per unit path length, and backscattering coefficients obtained by these models are compared and discussed to understand the merits of the various models. ANOVA (analysis of variance) statistical models were used to quantify the effects of inelastic cross section and energy loss models on the basis of the simulated results deviation from the experimental data for the inelastic mean free path, the mean energy loss per unit path length, and the backscattering coefficient, as well as their correlations. This work in this study is believed to be the first application of ANOVA models towards evaluating inelastic electron beam scattering models. This approach is an improvement over the traditional approach which involves only visual estimation of the difference between the experimental data and simulated results. The data suggests that the optimization of the effective electron number per atom, binding energy, and cut-off energy of an inelastic model for different materials at different beam energies is more important than the selection of inelastic models for Monte Carlo electron scattering simulation. During the simulations, parameters in the equations should be tuned according to different materials for different beam energies rather than merely employing default parameters for an arbitrary material. Energy loss models and cross-section formulas are not the main factors influencing energy loss. Comparison of the deviation of the simulated results from the experimental data shows a significant correlation (p < 0.05) between the backscattering coefficient and energy loss per unit path length. The inclusion of backscattering electrons generated by both primary and secondary electrons for backscattering coefficient simulation is recommended for elements with high atomic numbers. In hybrid models, introducing the inner shell ionization model improves the accuracy of simulated results.

Research in Supercritical Fuel Properties and Combustion Modeling

DTIC Science & Technology

2015-09-18

AFRL-AFOSR-VA-TR-2015-0296 RESEARCH IN SUPERCRITICAL FUEL PROPERTIES AND COMBUSTION MODELING Gregory Faris SRI INTERNATIONAL MENLO PARK CA Final...Properties and Combustion Modeling 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-13-1-0177 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Gregory W...carbon atom species for combustion modeling and optimization. On the stimulated scattering task, we have tested new methods for rapidly scanning

Many-Body Physics in Long-Range Interacting Quantum Systems

NASA Astrophysics Data System (ADS)

Zhu, Bihui

Ultracold atomic and molecular systems provide a useful platform for understanding quantum many-body physics. Recent progresses in AMO experiments enable access to systems exhibiting long-range interactions, opening a window for exploring the interplay between long-range interactions and dissipation. In this thesis, I develop theoretical approaches to study non-equilibrium dynamics in systems where such interplay is crucial. I first focus on a system of KRb molecules, where dipolar interactions and fast chemical reactions coexist. Using a classical kinetic theory and Monte Carlo methods, I study the evaporative cooling in a quasi-two-dimensional trap, and develop a protocol to reach quantum degeneracy. I also study the case where molecules are loaded into an optical lattice, and show that the strong dissipation induces a quantum Zeno effect, which suppresses the molecule loss. The analysis requires including multiple bands to explain recent experimental measurements, and can be used to determine the molecular filling fraction. I also investigate a system of radiating atoms, which experience long-range elastic and dissipative interactions. I explore the collective behavior of atoms and the role of atomic motion. The model is validated by comparison with a recent light scattering experiment using Sr atoms. I also show that incoherently pumped dipoles can undergo a dynamical phase transition to synchronization, and study its signature in the quantum regime.

Molecular dynamics simulation of temperature effects on low energy near-surface cascades and surface damage in Cu

NASA Astrophysics Data System (ADS)

Zhu, Guo; Sun, Jiangping; Guo, Xiongxiong; Zou, Xixi; Zhang, Libin; Gan, Zhiyin

2017-06-01

The temperature effects on near-surface cascades and surface damage in Cu(0 0 1) surface under 500 eV argon ion bombardment were studied using molecular dynamics (MD) method. In present MD model, substrate system was fully relaxed for 1 ns and a read-restart scheme was introduced to save total computation time. The temperature dependence of damage production was calculated. The evolution of near-surface cascades and spatial distribution of adatoms at varying temperature were analyzed and compared. It was found that near-surface vacancies increased with temperature, which was mainly due to the fact that more atoms initially located in top two layers became adatoms with the decrease of surface binding energy. Moreover, with the increase of temperature, displacement cascades altered from channeling-like structure to branching structure, and the length of collision sequence decreased gradually, because a larger portion of energy of primary knock-on atom (PKA) was scattered out of focused chain. Furthermore, increasing temperature reduced the anisotropy of distribution of adatoms, which can be ascribed to that regular registry of surface lattice atoms was changed with the increase of thermal vibration amplitude of surface atoms.

Methodology trends on gamma and electron radiation damage simulation studies in solids under high fluency irradiation environments

NASA Astrophysics Data System (ADS)

Cruz Inclán, Carlos M.; González Lazo, Eduardo; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

The present work deals with the numerical simulation of gamma and electron radiation damage processes under high brightness and radiation particle fluency on regard to two new radiation induced atom displacement processes, which concern with both, the Monte Carlo Method based numerical simulation of the occurrence of atom displacement process as a result of gamma and electron interactions and transport in a solid matrix and the atom displacement threshold energies calculated by Molecular Dynamic methodologies. The two new radiation damage processes here considered in the framework of high brightness and particle fluency irradiation conditions are: 1) The radiation induced atom displacement processes due to a single primary knockout atom excitation in a defective target crystal matrix increasing its defect concentrations (vacancies, interstitials and Frenkel pairs) as a result of a severe and progressive material radiation damage and 2) The occurrence of atom displacements related to multiple primary knockout atom excitations for the same or different atomic species in an perfect target crystal matrix due to subsequent electron elastic atomic scattering in the same atomic neighborhood during a crystal lattice relaxation time. In the present work a review numeral simulation attempts of these two new radiation damage processes are presented, starting from the former developed algorithms and codes for Monte Carlo simulation of atom displacements induced by electron and gamma in

Investigation of Kp- and Kd-atom formation and their collisional processes with hydrogen and deuterium targets by the classical-trajectory Monte Carlo method

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

Raeisi, G. M.; Department of Physics, Shahrekord University, Shahrekord 115; Kalantari, S. Z.

The classical-trajectory Monte Carlo method has been used to study the capture of negative kaons by hydrogen and deuterium atoms; subsequently, the elastic scattering, Stark mixing, and Coulomb deexcitation cross sections of Kp and Kd atoms have been determined. The results for kaonic atom formation confirm the initial conditions that have been parametrically applied by most atomic cascade models. Our results show that Coulomb deexcitation in Kp and Kd atoms with {Delta}n>1 is important in addition to n=1. We have shown that the contribution of molecular structure effects to the cross sections of the collisional processes is larger than themore » isotopic effects of the targets. We have also compared our results with the semiclassical approaches.« less

Atomic Oxygen Effects on Spacecraft Materials

NASA Technical Reports Server (NTRS)

Banks, Bruce A.; Miller, Sharon K. R.; deGroh, Kim K.; Demko, Rikako

2003-01-01

Low Earth orbital (LEO) atomic oxygen cannot only erode the external surfaces of polymers on spacecraft, but can cause degradation of surfaces internal to components on the spacecraft where openings to the space environment exist. Although atomic oxygen attack on internal or interior surfaces may not have direct exposure to the LEO atomic oxygen flux, scattered impingement can have can have serious degradation effects where sensitive interior surfaces are present. The effects of atomic oxygen erosion of polymers interior to an aperture on a spacecraft is simulated using Monte Carlo computational techniques. A 2-dimensional model is used to provide quantitative indications of the attenuation of atomic oxygen flux as a function of distance into a parallel walled cavity. The degree of erosion relative is compared between the various interior locations and the external surface of an LEO spacecraft.

Ab initio phonon point defect scattering and thermal transport in graphene

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

Polanco, Carlos A.; Lindsay, Lucas R.

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Ab initio phonon point defect scattering and thermal transport in graphene

DOE PAGES

Polanco, Carlos A.; Lindsay, Lucas R.

2018-01-04

Here, we study the scattering of phonons from point defects and their effect on lattice thermal conductivity κ using a parameter-free ab initio Green's function methodology. Specifically, we focus on the scattering of phonons by boron (B), nitrogen (N), and phosphorus substitutions as well as single- and double-carbon vacancies in graphene. We show that changes of the atomic structure and harmonic interatomic force constants locally near defects govern the strength and frequency trends of the scattering of out-of-plane acoustic (ZA) phonons, the dominant heat carriers in graphene. ZA scattering rates due to N substitutions are nearly an order of magnitudemore » smaller than those for B defects despite having similar mass perturbations. Furthermore, ZA phonon scattering rates from N defects decrease with increasing frequency in the lower-frequency spectrum in stark contrast to expected trends from simple models. ZA phonon-vacancy scattering rates are found to have a significantly softer frequency dependence (~ω 0) in graphene than typically employed in phenomenological models. The rigorous Green's function calculations demonstrate that typical mass-defect models do not adequately describe ZA phonon-defect scattering rates. Our ab initio calculations capture well the trend of κ vs vacancy density from experiments, though not the magnitudes. In conclusion, this work elucidates important insights into phonon-defect scattering and thermal transport in graphene, and demonstrates the applicability of first-principles methods toward describing these properties in imperfect materials.« less

Fitting a Two-Component Scattering Model to Polarimetric SAR Data from Forests

NASA Technical Reports Server (NTRS)

Freeman, Anthony

2007-01-01

Two simple scattering mechanisms are fitted to polarimetric synthetic aperture radar (SAR) observations of forests. The mechanisms are canopy scatter from a reciprocal medium with azimuthal symmetry and a ground scatter term that can represent double-bounce scatter from a pair of orthogonal surfaces with different dielectric constants or Bragg scatter from a moderately rough surface, which is seen through a layer of vertically oriented scatterers. The model is shown to represent the behavior of polarimetric backscatter from a tropical forest and two temperate forest sites by applying it to data from the National Aeronautic and Space Agency/Jet Propulsion Laboratory's Airborne SAR (AIRSAR) system. Scattering contributions from the two basic scattering mechanisms are estimated for clusters of pixels in polarimetric SAR images. The solution involves the estimation of four parameters from four separate equations. This model fit approach is justified as a simplification of more complicated scattering models, which require many inputs to solve the forward scattering problem. The model is used to develop an understanding of the ground-trunk double-bounce scattering that is present in the data, which is seen to vary considerably as a function of incidence angle. Two parameters in the model fit appear to exhibit sensitivity to vegetation canopy structure, which is worth further exploration. Results from the model fit for the ground scattering term are compared with estimates from a forward model and shown to be in good agreement. The behavior of the scattering from the ground-trunk interaction is consistent with the presence of a pseudo-Brewster angle effect for the air-trunk scattering interface. If the Brewster angle is known, it is possible to directly estimate the real part of the dielectric constant of the trunks, a key variable in forward modeling of backscatter from forests. It is also shown how, with a priori knowledge of the forest height, an estimate for the attenuation coefficient of the canopy can be obtained directly from the multi-incidence-angle polarimetric observations. This attenuation coefficient is another key variable in forward models and is generally related to the canopy density.

Neutron Nucleic Acid Crystallography.

PubMed

Chatake, Toshiyuki

2016-01-01

The hydration shells surrounding nucleic acids and hydrogen-bonding networks involving water molecules and nucleic acids are essential interactions for the structural stability and function of nucleic acids. Water molecules in the hydration shells influence various conformations of DNA and RNA by specific hydrogen-bonding networks, which often contribute to the chemical reactivity and molecular recognition of nucleic acids. However, X-ray crystallography could not provide a complete description of structural information with respect to hydrogen bonds. Indeed, X-ray crystallography is a powerful tool for determining the locations of water molecules, i.e., the location of the oxygen atom of H2O; however, it is very difficult to determine the orientation of the water molecules, i.e., the orientation of the two hydrogen atoms of H2O, because X-ray scattering from the hydrogen atom is very small.Neutron crystallography is a specialized tool for determining the positions of hydrogen atoms. Neutrons are not diffracted by electrons, but are diffracted by atomic nuclei; accordingly, neutron scattering lengths of hydrogen and its isotopes are comparable to those of non-hydrogen atoms. Therefore, neutron crystallography can determine both of the locations and orientations of water molecules. This chapter describes the current status of neutron nucleic acid crystallographic research as well as the basic principles of neutron diffraction experiments performed on nucleic acid crystals: materials, crystallization, diffraction experiments, and structure determination.

Triply differential measurements of single ionization of argon by 1-keV positron and electron impact

NASA Astrophysics Data System (ADS)

Gavin, J.; de Lucio, O. G.; DuBois, R. D.

2017-06-01

By establishing coincidences between target ions and scattered projectiles, and coincidences between target ions, scattered projectiles, and ejected electrons, triply differential cross-section (TDCS) information was generated in terms of projectile energy loss and scattering angles for interactions between 1-keV positrons and electrons and Ar atoms. The conversion of the raw experimental information to the TDCS is discussed. The single-ionization TDCS exhibits two distinguishable regions (lobes) where binary and recoil interactions can be described by two peaks. A comparison of the positron and electron impact data shows that the relative intensity of both binary and recoil interactions decreases exponentially as a function of the momentum transfer and is larger when ionization is induced by positron impact, when compared with electron impact.

Hierarchy of Supercurrents in Multicomponent Atomic Josephson Vortices

NASA Astrophysics Data System (ADS)

Kaurov, Vitaliy

2009-03-01

We show that a quasi-1D long atomic Josephson junction [1,2] containing a mixture of BECs can sustain multi-component Josephson vortices (mJV). A new exact soliton solution is given to describe a stationary mJV in the general N-component case. Depending on system parameters (scattering lengths, tunneling strengths, and chemical potentials) Josephson supercurrents of different components form a hierarchy according to their intensity and proximity to phase slip. By tuning the parameters it is possible to turn off or on particular currents using the JV -- dark soliton interconversion effect [1,2]. Inside the mJV different components may circulate either in the same or opposite directions resulting in bulk super-counter-flow in the latter case. The weak tunneling limit can be described by a modified Sine-Gordon model. An approximate solution for mJV propagating along the junction is found for the two-component case. The degeneracy of stationary mJV with respect to co-flow or counter-flow configurations is lifted by the uniform motion of mJV. Which configuration is energetically preferable depends on the interspecies scattering length. [1] V. M. Kaurov and A. B. Kuklov, Phys. Rev. A 71, 011601(R) (2005). [2] V. M. Kaurov and A. B. Kuklov, Phys. Rev. A 73, 013627 (2006).

Using support vector machines to improve elemental ion identification in macromolecular crystal structures

DOE PAGES

Morshed, Nader; Echols, Nathaniel; Adams, Paul D.

2015-04-25

In the process of macromolecular model building, crystallographers must examine electron density for isolated atoms and differentiate sites containing structured solvent molecules from those containing elemental ions. This task requires specific knowledge of metal-binding chemistry and scattering properties and is prone to error. A method has previously been described to identify ions based on manually chosen criteria for a number of elements. Here, the use of support vector machines (SVMs) to automatically classify isolated atoms as either solvent or one of various ions is described. Two data sets of protein crystal structures, one containing manually curated structures deposited with anomalousmore » diffraction data and another with automatically filtered, high-resolution structures, were constructed. On the manually curated data set, an SVM classifier was able to distinguish calcium from manganese, zinc, iron and nickel, as well as all five of these ions from water molecules, with a high degree of accuracy. Additionally, SVMs trained on the automatically curated set of high-resolution structures were able to successfully classify most common elemental ions in an independent validation test set. This method is readily extensible to other elemental ions and can also be used in conjunction with previous methods based on a priori expectations of the chemical environment and X-ray scattering.« less

University of Maryland MRSEC - Research: IRG1

Science.gov Websites

structure based on fundamental interactions, to device preparation and characterization. Materials systems figure: Electrical current in nanoscale structure perturbed by scattering at atomic scale features on its surfaces. An electrical current in a nanoscale structure is perturbed by scattering at atomic scale

Single-Photon Routing for a L-Shaped Channel

NASA Astrophysics Data System (ADS)

Yang, Xiong; Hou, Jiao-Jiao; Wu, Chun

2018-02-01

We have investigated the transport properties of a single photon scattered by a two-level atom embedded in a L-shaped waveguide, which is made of two one-dimensional (1D) semi-infinite coupled-resonator waveguides (CRWs). Single photons can be directed from one CRW to the other due to spontaneous emission of the atom. The result shows that the spontaneous emission of the TLS still routes single photon from one CRW to the other; the boundary existing makes the probability of finding single photon in a CRW could reach one. Our the scheme is helpful to construct a ring quantum networks.

Electron collisions with coherently prepared atomic targets

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

Trajmar, S.; Kanik, I.; LeClair, L.R.

1998-02-01

The subject of electron scattering by laser-excited atoms is briefly reviewed. To demonstrate some aspects of these electron collision processes, the authors describe the procedures and the results of a joint experimental and theoretical study concerning elastic scattering by coherently excited {sup 138}Ba (...6s6p {sup 1}P{sub 1}) atoms. Examples of experimental and theoretical collision parameters and magnetic sublevel differential cross sections for elastic scattering are given and compared. The convergent close coupling calculations (with the neglect of spin-orbit interaction) are in good agreement with experiment at 20 eV impact energy and 10, 15 and 20{degree} scattering angles and can bemore » expected to yield reliable integral magnetic sublevel and alignment creation cross sections. The role of these quantities in plasma polarization spectroscopy is pointed out.« less

Positron-alkali atom scattering

NASA Technical Reports Server (NTRS)

Mceachran, R. P.; Horbatsch, M.; Stauffer, A. D.; Ward, S. J.

1990-01-01

Positron-alkali atom scattering was recently investigated both theoretically and experimentally in the energy range from a few eV up to 100 eV. On the theoretical side calculations of the integrated elastic and excitation cross sections as well as total cross sections for Li, Na and K were based upon either the close-coupling method or the modified Glauber approximation. These theoretical results are in good agreement with experimental measurements of the total cross section for both Na and K. Resonance structures were also found in the L = 0, 1 and 2 partial waves for positron scattering from the alkalis. The structure of these resonances appears to be quite complex and, as expected, they occur in conjunction with the atomic excitation thresholds. Currently both theoretical and experimental work is in progress on positron-Rb scattering in the same energy range.

Scattering of light by colloidal aluminosilicate particles produces the unusual sky-blue color of Río Celeste (Tenorio volcano complex, Costa Rica).

PubMed

Castellón, Erick; Martínez, María; Madrigal-Carballo, Sergio; Arias, María Laura; Vargas, William E; Chavarría, Max

2013-01-01

Río Celeste (Sky-Blue River) in Tenorio National Park (Costa Rica), a river that derives from the confluence and mixing of two colorless streams--Río Buenavista (Buenavista River) and Quebrada Agria (Sour Creek)--is renowned in Costa Rica because it presents an atypical intense sky-blue color. Although various explanations have been proposed for this unusual hue of Río Celeste, no exhaustive tests have been undertaken; the reasons hence remain unclear. To understand this color phenomenon, we examined the physico-chemical properties of Río Celeste and of the two streams from which it is derived. Chemical analysis of those streams with ion-exchange chromatography (IC) and inductively coupled plasma atomic emission spectroscopy (ICP-OES) made us discard the hypothesis that the origin of the hue is due to colored chemical species. Our tests revealed that the origin of this coloration phenomenon is physical, due to suspended aluminosilicate particles (with diameters distributed around 566 nm according to a lognormal distribution) that produce Mie scattering. The color originates after mixing of two colorless streams because of the enlargement (by aggregation) of suspended aluminosilicate particles in the Río Buenavista stream due to a decrease of pH on mixing with the acidic Quebrada Agria. We postulate a chemical mechanism for this process, supported by experimental evidence of dynamic light scattering (DLS), zeta potential measurements, X-ray diffraction and scanning electron microscopy (SEM) with energy-dispersive spectra (EDS). Theoretical modeling of the Mie scattering yielded a strong coincidence between the observed color and the simulated one.

Quantum defect theory for the orbital Feshbach resonance

NASA Astrophysics Data System (ADS)

Cheng, Yanting; Zhang, Ren; Zhang, Peng

2017-01-01

In the ultracold gases of alkali-earth-metal-like atoms, a new type of Feshbach resonance, i.e., the orbital Feshbach resonance (OFR), has been proposed and experimentally observed in ultracold 173Yb atoms [R. Zhang et al., Phys. Rev. Lett. 115, 135301 (2015), 10.1103/PhysRevLett.115.135301]. When the OFR of the 173Yb atoms occurs, the energy gap between the open and closed channels is smaller by two orders of magnitude than the van der Waals energy. As a result, quantitative accurate results for the low-energy two-body problems can be obtained via multichannel quantum defect theory (MQDT), which is based on the exact solution of the Schrödinger equation with the van der Waals potential. In this paper we use MQDT to calculate the two-atom scattering length, effective range, and binding energy of two-body bound states for the systems with OFR. With these results we further study the clock-transition spectrum for the two-body bound states, which can be used to experimentally measure the binding energy. Our results are helpful for the quantitative theoretical and experimental research for the ultracold gases of alkali-earth-metal-like atoms with OFR.

Clusters in intense x-ray pulses

NASA Astrophysics Data System (ADS)

Bostedt, Christoph

2012-06-01

Free-electron lasers can deliver extremely intense, coherent x-ray flashes with femtosecond pulse length, opening the door for imaging single nanoscale objects in a single shot. All matter irradiated by these intense x-ray pulses, however, will be transformed into a highly-excited non-equilibrium plasma within femtoseconds. During the x-ray pulse complex electron dynamics and the onset of atomic disorder will be induced, leading to a time-varying sample. We have performed first experiments about x-ray laser pulse -- cluster interaction with a combined spectroscopy and imaging approach at both, the FLASH free electron laser in Hamburg (Germany) and the LCLS x-ray free-electron laser in Stanford (California). Atomic clusters are ideal for investigating the light - matter interaction because their size can be tuned from the molecular to the bulk regime, thus allowing to distinguish between intra and inter atomic processes. Imaging experiments with xenon clusters show power-density dependent changes in the scattering patterns. Modeling the scattering data indicates that the optical constants of the clusters change during the femtosecond pulse due to the transient creation of high charge states. The results show that ultra fast scattering is a promising approach to study transient states of matter on a femtosecond time scale. Coincident recording of time-of-flight spectra and scattering patterns allows the deconvolution of focal volume and particle size distribution effects. Single-shot single-particle experiments with keV x-rays reveal that for the highest power densities an highly excited and hot cluster plasma is formed for which recombination is suppressed. Time resolved infrared pump -- x-ray probe experiments have started. Here, the clusters are pumped into a nanoplasma state and their time evolution is probed with femtosecond x-ray scattering. The data show strong variations in the scattering patterns stemming from electronic reconfigurations in the cluster plasma. The results will be compared to theoretical predictions and discussed in light of current developments at free-electron laser sources.

Calculation of electronic transport coefficients of Ag and Au plasma.

PubMed

Apfelbaum, E M

2011-12-01

The thermoelectric transport coefficients of silver and gold plasma have been calculated within the relaxation-time approximation. We considered temperatures of 10-100 kK and densities of ρ

Extracting the σ-term from low-energy pion-nucleon scattering

NASA Astrophysics Data System (ADS)

Ruiz de Elvira, Jacobo; Hoferichter, Martin; Kubis, Bastian; Meißner, Ulf-G.

2018-02-01

We present an extraction of the pion-nucleon (π N) scattering lengths from low-energy π N scattering, by fitting a representation based on Roy-Steiner equations to the low-energy data base. We show that the resulting values confirm the scattering-length determination from pionic atoms, and discuss the stability of the fit results regarding electromagnetic corrections and experimental normalization uncertainties in detail. Our results provide further evidence for a large π N σ-term, {σ }π N=58(5) {{MeV}}, in agreement with, albeit less precise than, the determination from pionic atoms.

Rutherford forward scattering and elastic recoil detection (RFSERD) as a method for characterizing ultra-thin films

DOE PAGES

Lohn, Andrew J.; Doyle, Barney L.; Stein, Gregory J.; ...

2014-04-03

We present a novel ion beam analysis technique combining Rutherford forward scattering and elastic recoil detection (RFSERD) and demonstrate its ability to increase efficiency in determining stoichiometry in ultrathin (5-50 nm) films as compared to Rutherford backscattering. In the conventional forward geometries, scattering from the substrate overwhelms the signal from light atoms but in RFSERD, scattered ions from the substrate are ranged out while forward scattered ions and recoiled atoms from the thin film are simultaneously detected in a single detector. Lastly, the technique is applied to tantalum oxide memristors but can be extended to a wide range of materialsmore » systems.« less

Nonlinear resonance scattering of femtosecond X-ray pulses on atoms in plasmas

NASA Astrophysics Data System (ADS)

Rosmej, F. B.; Astapenko, V. A.; Lisitsa, V. S.; Moroz, N. N.

2017-11-01

It is shown that for sufficiently short pulses the resonance scattering probability becomes a nonlinear function of the pulse duration. For fs X-ray pulses scattered on atoms in plasmas maxima and minima develop in the nonlinear regime whereas in the limit of long pulses the probability becomes linear and turns over into the standard description of the electromagnetic pulse scattering. Numerical calculations are carried out in terms of a generalized scattering probability for the total time of pulse duration including fine structure splitting and ion Doppler broadening in hot plasmas. For projected X-ray monocycles, the generalized nonlinear approach differs by 1-2 orders of magnitude from the standard theory.

THE HANLE AND ZEEMAN POLARIZATION SIGNALS OF THE SOLAR Ca II 8542 Å LINE

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

Štěpán, Jiri; Bueno, Javier Trujillo

We highlight the main results of a three-dimensional (3D) multilevel radiative transfer investigation about the solar disk-center polarization of the Ca ii 8542 Å line. First, through the use of a 3D model of the solar atmosphere, we investigate the linear polarization that occurs due to the atomic level polarization produced by the absorption and scattering of anisotropic radiation, taking into account the symmetry-breaking effects caused by its thermal, dynamic, and magnetic structure. Second, we study the contribution of the Zeeman effect to the linear and circular polarization. Finally, we show examples of the Stokes profiles produced by the jointmore » action of the atomic level polarization and the Hanle and Zeeman effects. We find that the Zeeman effect tends to dominate the linear polarization signals only in the localized patches of opposite magnetic polarity, where the magnetic field is relatively strong and slightly inclined; outside such very localized patches, the linear polarization is often dominated by the contribution of atomic level polarization. We demonstrate that a correct modeling of this last contribution requires taking into account the symmetry-breaking effects caused by the thermal, dynamic, and magnetic structure of the solar atmosphere, and that in the 3D model used the Hanle effect in forward-scattering geometry (disk-center observation) mainly reduces the polarization corresponding to the zero-field case. We emphasize that, in general, a reliable modeling of the linear polarization in the Ca ii 8542 Å line requires taking into account the joint action of atomic level polarization and the Hanle and Zeeman effects.« less

Mercury's Na Exosphere from MESSENGER Data

NASA Technical Reports Server (NTRS)

Killen, Rosemary M.; Burger, M. H.; Cassidy, T. A.; Sarantos, M.; Vervack, R. J.; McClintock, W. El; Merkel, A. W.; Sprague, A. L.; Solomon, S. C.

2012-01-01

MESSENGER entered orbit about Mercury on March 18, 2011. Since then, the Ultraviolet and Visible Spectrometer (UWS) channel of MESSENGER's Mercury Atmospheric and Surface Composition Spectrometer (MASCS) has been observing Mercury's exosphere nearly continuously. Daily measurements of Na brightness were fitted with non-uniform exospheric models. With Monte Carlo sampling we traced the trajectories of a representative number of test particles, generally one million per run per source process, until photoionization, escape from the gravitational well, or permanent sticking at the surface removed the atom from the simulation. Atoms were assumed to partially thermally accommodate on each encounter with the surface with accommodation coefficient 0.25. Runs for different assumed source processes are run separately, scaled and co-added. Once these model results were saved onto a 3D grid, we ran lines of sight from the MESSENGER spacecraft :0 infinity using the SPICE kernels and we computed brightness integrals. Note that only particles that contribute to the measurement can be constrained with our method. Atoms and molecules produced on the nightside must escape the shadow in order to scatter light if the excitation process is resonant-light scattering, as assumed here. The aggregate distribution of Na atoms fits a 1200 K gas, with a PSD distribution, along with a hotter component. Our models constrain the hot component, assumed to be impact vaporization, to be emitted with a 2500 K Maxwellian. Most orbits show a dawnside enhancement in the hot component broadly spread over the leading hemisphere. However, on some dates there is no dawn/dusk asymmetry. The portion of the hot/cold source appears to be highly variable.

Inelastic ponderomotive scattering of electrons at a high-intensity optical travelling wave in vacuum

NASA Astrophysics Data System (ADS)

Kozák, M.; Eckstein, T.; Schönenberger, N.; Hommelhoff, P.

2018-02-01

In the early days of quantum mechanics Kapitza and Dirac predicted that matter waves would scatter off the optical intensity grating formed by two counter-propagating light waves. This interaction, driven by the ponderomotive potential of the optical standing wave, was both studied theoretically and demonstrated experimentally for atoms and electrons. In the original version of the experiment, only the transverse momentum of particles was varied, but their energy and longitudinal momentum remained unchanged after the interaction. Here, we report on the generalization of the Kapitza-Dirac effect. We demonstrate that the energy of sub-relativistic electrons is strongly modulated on the few-femtosecond timescale via the interaction with a travelling wave created in vacuum by two colliding laser pulses at different frequencies. This effect extends the possibilities of temporal control of freely propagating particles with coherent light and can serve the attosecond ballistic bunching of electrons, or for the acceleration of neutral atoms or molecules by light.

A comparative study of gamma-ray interaction and absorption in some building materials using Zeff-toolkit

NASA Astrophysics Data System (ADS)

Mann, Kulwinder Singh; Heer, Manmohan Singh; Rani, Asha

2016-07-01

The gamma-ray shielding behaviour of a material can be investigated by determining its various interaction and energy-absorption parameters (such as mass attenuation coefficients, mass energy absorption coefficients, and corresponding effective atomic numbers and electron densities). Literature review indicates that the effective atomic number (Zeff) has been used as extensive parameters for evaluating the effects and defect in the chosen materials caused by ionising radiations (X-rays and gamma-rays). A computer program (Zeff-toolkit) has been designed for obtaining the mean value of effective atomic number calculated by three different methods. A good agreement between the results obtained with Zeff-toolkit, Auto_Zeff software and experimentally measured values of Zeff has been observed. Although the Zeff-toolkit is capable of computing effective atomic numbers for both photon interaction (Zeff,PI) and energy absorption (Zeff,En) using three methods in each. No similar computer program is available in the literature which simultaneously computes these parameters simultaneously. The computed parameters have been compared and correlated in the wide energy range (0.001-20 MeV) for 10 commonly used building materials. The prominent variations in these parameters with gamma-ray photon energy have been observed due to the dominance of various absorption and scattering phenomena. The mean values of two effective atomic numbers (Zeff,PI and Zeff,En) are equivalent at energies below 0.002 MeV and above 0.3 MeV, indicating the dominance of gamma-ray absorption (photoelectric and pair production) over scattering (Compton) at these energies. Conversely in the energy range 0.002-0.3 MeV, the Compton scattering of gamma-rays dominates the absorption. From the 10 chosen samples of building materials, 2 soils showed better shielding behaviour than did other 8 materials.

Faddeev-chiral unitary approach to the K-d scattering length

NASA Astrophysics Data System (ADS)

Mizutani, T.; Fayard, C.; Saghai, B.; Tsushima, K.

2013-03-01

Our earlier Faddeev three-body study in the K--deuteron scattering length, AK-d, is revisited here in light of the recent developments on two fronts: (i) the improved chiral unitary approach to the theoretical description of the coupled K¯N related channels at low energies, and (ii) the new and improved measurement from SIDDHARTA Collaboration of the strong interaction energy shift and width in the lowest K--hydrogen atomic level. Those two, in combination, have allowed us to produce a reliable two-body input to the three-body calculation. All available low-energy K-p observables are well reproduced and predictions for the K¯N scattering lengths and amplitudes, (πΣ)∘ invariant-mass spectra, as well as for AK-d are put forward and compared with results from other sources. The findings of the present work are expected to be useful in interpreting the forthcoming data from CLAS, HADES, LEPS, and SIDDHARTA Collaborations.

Theoretical investigation of rotationally inelastic collisions of CH(X2Π) with hydrogen atoms

NASA Astrophysics Data System (ADS)

Dagdigian, Paul J.

2017-06-01

We report calculations of state-to-state cross sections for collision-induced rotational transitions of CH(X2Π) with atomic hydrogen. These calculations employed the four adiabatic potential energy surfaces correlating CH(X2Π) + H(2S), computed in this work through the multi-reference configuration interaction method [MRCISD + Q(Davidson)]. Because of the presence of deep wells on three of the potential energy surfaces, the scattering calculations were carried out using the quantum statistical method of Manolopoulos and co-workers [Chem. Phys. Lett. 343, 356 (2001)]. The computed cross sections included contributions from only direct scattering since the CH2 collision complex is expected to decay predominantly to C + H2. Rotationally energy transfer rate constants were computed for this system since these are required for astrophysical modeling.

Quantum chaos in ultracold collisions of gas-phase erbium atoms.

PubMed

Frisch, Albert; Mark, Michael; Aikawa, Kiyotaka; Ferlaino, Francesca; Bohn, John L; Makrides, Constantinos; Petrov, Alexander; Kotochigova, Svetlana

2014-03-27

Atomic and molecular samples reduced to temperatures below one microkelvin, yet still in the gas phase, afford unprecedented energy resolution in probing and manipulating the interactions between their constituent particles. As a result of this resolution, atoms can be made to scatter resonantly on demand, through the precise control of a magnetic field. For simple atoms, such as alkalis, scattering resonances are extremely well characterized. However, ultracold physics is now poised to enter a new regime, where much more complex species can be cooled and studied, including magnetic lanthanide atoms and even molecules. For molecules, it has been speculated that a dense set of resonances in ultracold collision cross-sections will probably exhibit essentially random fluctuations, much as the observed energy spectra of nuclear scattering do. According to the Bohigas-Giannoni-Schmit conjecture, such fluctuations would imply chaotic dynamics of the underlying classical motion driving the collision. This would necessitate new ways of looking at the fundamental interactions in ultracold atomic and molecular systems, as well as perhaps new chaos-driven states of ultracold matter. Here we describe the experimental demonstration that random spectra are indeed found at ultralow temperatures. In the experiment, an ultracold gas of erbium atoms is shown to exhibit many Fano-Feshbach resonances, of the order of three per gauss for bosons. Analysis of their statistics verifies that their distribution of nearest-neighbour spacings is what one would expect from random matrix theory. The density and statistics of these resonances are explained by fully quantum mechanical scattering calculations that locate their origin in the anisotropy of the atoms' potential energy surface. Our results therefore reveal chaotic behaviour in the native interaction between ultracold atoms.

Theoretical overview and modeling of the sodium and potassium atmospheres of the moon

NASA Technical Reports Server (NTRS)

Smyth, William H.; Marconi, M. L.

1995-01-01

A general theoretical overview for the sources, sinks, gas-surface interactions, and transport dynamics of sodium and potassium in the exospheric atmosphere of the Moon is given. These four factors, which control the spatial distribution of these two alkali-group gases about the Moon, are incorporated in numerical models. The spatial nature and relative importance of the initial source atoms atmosphere (which must be nonthermal to explain observational data) and the ambient (ballistic hopping) atom atmosphere are examined. The transport dynamics, atmospheric structure, and lunar escape of the nonthermal source atoms are time variable with season of the year and lunar phase because of their dependence on the radiation acceleration experienced by sodium and potassium atoms as they resonantly scatter solar photons. The dynamic transport time of fully thermally accomodated ambient atoms along the surface because of solar radiation acceleration (only several percent of surface gravity) is larger than the photoionization lifetimes and hence unimportant in determining the local density, although for potassium the situation is borderline. The sodium model was applied to analyze sodium observations of the sunward brightness profiles acquired near last quarter by Potter & Morgan (1988b) extending from the surface to an altitude of 1200 km, and near first quarter by Mendillo, Baumgardner, & Flynn (1991), extending in altitude from approximately 1430 to approximately 7000 km. The observations at larger altitudes could be fitted only for source atoms having a velocity distribution with a tail that is mildly nonthermal (like an approximately 1000 K Maxwell-Boltzmann distribution). Solar wind sputtering appears to a be a viable source atom mechanism for the sodium observations with photon-simulated desorption also possible but highly uncertain, although micrometeoroid impact vaporization appears to have a source that is too small and too hot, with likely an incorrect angular distribution about the Moon.

Polarized electron beams elastically scattered by atoms as a tool for testing fundamental predictions of quantum mechanics.

PubMed

Dapor, Maurizio

2018-03-29

Quantum information theory deals with quantum noise in order to protect physical quantum bits (qubits) from its effects. A single electron is an emblematic example of a qubit, and today it is possible to experimentally produce polarized ensembles of electrons. In this paper, the theory of the polarization of electron beams elastically scattered by atoms is briefly summarized. Then the POLARe program suite, a set of computer programs aimed at the calculation of the spin-polarization parameters of electron beams elastically interacting with atomic targets, is described. Selected results of the program concerning Ar, Kr, and Xe atoms are presented together with the comparison with experimental data about the Sherman function for low kinetic energy of the incident electrons (1.5eV-350eV). It is demonstrated that the quantum-relativistic theory of the polarization of electron beams elastically scattered by atoms is in good agreement with experimental data down to energies smaller than a few eV.

Investigations on atomic-vapor-filter high-spectral-resolution lidar for temperature measurements

NASA Technical Reports Server (NTRS)

Voss, E.; Weitkamp, C.

1992-01-01

The temperature measurement by the analysis of Rayleigh scattered laser radiation with atomic vapor filters is investigated in both theory and laboratory experiments. Synthetic air is irradiated with a cw dye laser at 283 nano-meters, and the backscattered spectrum is analyzed with two lead vapor cells in one oven. Temperature measurements are carried out, and the effect of different parameters on the accuracy is investigated. Important aspects for the realization of a lidar are given.

On-the-Fly Generation of Differential Resonance Scattering Probability Distribution Functions for Monte Carlo Codes

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

Davidson, Eva E.; Martin, William R.

Current Monte Carlo codes use one of three models: (1) the asymptotic scattering model, (2) the free gas scattering model, or (3) the S(α,β) model, depending on the neutron energy and the specific Monte Carlo code. This thesis addresses the consequences of using the free gas scattering model, which assumes that the neutron interacts with atoms in thermal motion in a monatomic gas in thermal equilibrium at material temperature, T. Most importantly, the free gas model assumes the scattering cross section is constant over the neutron energy range, which is usually a good approximation for light nuclei, but not formore » heavy nuclei where the scattering cross section may have several resonances in the epithermal region. Several researchers in the field have shown that the exact resonance scattering model is temperaturedependent, and neglecting the resonances in the lower epithermal range can under-predict resonance absorption due to the upscattering phenomenon mentioned above, leading to an over-prediction of keff by several hundred pcm. Existing methods to address this issue involve changing the neutron weights or implementing an extra rejection scheme in the free gas sampling scheme, and these all involve performing the collision analysis in the center-of-mass frame, followed by a conversion back to the laboratory frame to continue the random walk of the neutron. The goal of this paper was to develop a sampling methodology that (1) accounted for the energydependent scattering cross sections in the collision analysis and (2) was performed in the laboratory frame,avoiding the conversion to the center-of-mass frame. The energy dependence of the scattering cross section was modeled with even-ordered polynomials (2nd and 4th order) to approximate the scattering cross section in Blackshaw’s equations for the moments of the differential scattering PDFs. These moments were used to sample the outgoing neutron speed and angle in the laboratory frame on-the-fly during the random walk of the neutron. Results for criticality studies on fuel pin and fuel assembly calculations using methods developed in this dissertation showed very close comparison to results using the reference Dopplerbroadened rejection correction (DBRC) scheme.« less

On-the-Fly Generation of Differential Resonance Scattering Probability Distribution Functions for Monte Carlo Codes

DOE PAGES

Davidson, Eva E.; Martin, William R.

2017-05-26

Current Monte Carlo codes use one of three models: (1) the asymptotic scattering model, (2) the free gas scattering model, or (3) the S(α,β) model, depending on the neutron energy and the specific Monte Carlo code. This thesis addresses the consequences of using the free gas scattering model, which assumes that the neutron interacts with atoms in thermal motion in a monatomic gas in thermal equilibrium at material temperature, T. Most importantly, the free gas model assumes the scattering cross section is constant over the neutron energy range, which is usually a good approximation for light nuclei, but not formore » heavy nuclei where the scattering cross section may have several resonances in the epithermal region. Several researchers in the field have shown that the exact resonance scattering model is temperaturedependent, and neglecting the resonances in the lower epithermal range can under-predict resonance absorption due to the upscattering phenomenon mentioned above, leading to an over-prediction of keff by several hundred pcm. Existing methods to address this issue involve changing the neutron weights or implementing an extra rejection scheme in the free gas sampling scheme, and these all involve performing the collision analysis in the center-of-mass frame, followed by a conversion back to the laboratory frame to continue the random walk of the neutron. The goal of this paper was to develop a sampling methodology that (1) accounted for the energydependent scattering cross sections in the collision analysis and (2) was performed in the laboratory frame,avoiding the conversion to the center-of-mass frame. The energy dependence of the scattering cross section was modeled with even-ordered polynomials (2nd and 4th order) to approximate the scattering cross section in Blackshaw’s equations for the moments of the differential scattering PDFs. These moments were used to sample the outgoing neutron speed and angle in the laboratory frame on-the-fly during the random walk of the neutron. Results for criticality studies on fuel pin and fuel assembly calculations using methods developed in this dissertation showed very close comparison to results using the reference Dopplerbroadened rejection correction (DBRC) scheme.« less

Analyzing For Light Elements By X-Ray Scattering

NASA Technical Reports Server (NTRS)

Ross, H. Richard

1993-01-01

Nondestructive method of determining concentrations of low-atomic-number elements in liquids and solids involves measurements of Compton and Rayleigh scattering of x rays. Applied in quantitative analysis of low-atomic-number constituents of alloys, of contaminants and corrosion products on surfaces of alloys, and of fractions of hydrogen in plastics, oils, and solvents.

Theoretical survey on positronium formation and ionisation in positron atom scattering

NASA Technical Reports Server (NTRS)

Basu, Madhumita; Ghosh, A. S.

1990-01-01

The recent theoretical studies are surveyed and reported on the formation of exotic atoms in positron-hydrogen, positron-helium and positron-lithium scattering specially at intermediate energy region. The ionizations of these targets by positron impact was also considered. Theoretical predictions for both the processes are compared with existing measured values.

Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models

NASA Astrophysics Data System (ADS)

Lindner, Benjamin; Yi, Zheng; Prinz, Jan-Hendrik; Smith, Jeremy C.; Noé, Frank

2013-11-01

The dynamics of complex molecules can be directly probed by inelastic neutron scattering experiments. However, many of the underlying dynamical processes may exist on similar timescales, which makes it difficult to assign processes seen experimentally to specific structural rearrangements. Here, we show how Markov models can be used to connect structural changes observed in molecular dynamics simulation directly to the relaxation processes probed by scattering experiments. For this, a conformational dynamics theory of dynamical neutron and X-ray scattering is developed, following our previous approach for computing dynamical fingerprints of time-correlation functions [F. Noé, S. Doose, I. Daidone, M. Löllmann, J. Chodera, M. Sauer, and J. Smith, Proc. Natl. Acad. Sci. U.S.A. 108, 4822 (2011)]. Markov modeling is used to approximate the relaxation processes and timescales of the molecule via the eigenvectors and eigenvalues of a transition matrix between conformational substates. This procedure allows the establishment of a complete set of exponential decay functions and a full decomposition into the individual contributions, i.e., the contribution of every atom and dynamical process to each experimental relaxation process.

Electron energy balance and ionization in the channel of a stationary plasma thruster

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

Veselovzorov, A. N., E-mail: Veselovzorov-AN@nrcki.ru; Pogorelov, A. A.; Svirskiy, E. B.

2016-03-15

The paper presents results of numerical simulations of the electron dynamics in the field of the azimuthal and longitudinal waves excited in the channel of a stationary plasma thruster (SPT). The simulations are based on the experimentally determined wave characteristics. The simulation results show that the azimuthal wave displayed as ionization instability enhances electron transport along the thruster channel. It is established that the electron transport rate in the azimuthal wave increases as compared to the rate of diffusion caused by electron scattering from neutral atoms in proportion to the ratio between the times of electron− neutral collisions responsible formore » ionization and elastic electron scattering, respectively. An expression governing the plasma conductivity is derived with allowance for electron interaction with the azimuthal wave. The Hall parameter, the electron component of the discharge current, and the electron heating power in the thruster channel are calculated for two model SPTs operating with krypton and xenon. The simulation results agree well with the results of experimental studies of these two SPTs.« less

Quantum Simulation

NASA Astrophysics Data System (ADS)

Orzel, Chad

2017-06-01

One of the most active areas in atomic, molecular and optical physics is the use of ultracold atomic gases in optical lattices to simulate the behaviour of electrons in condensed matter systems. The larger mass, longer length scale, and tuneable interactions in these systems allow the dynamics of atoms moving in these systems to be followed in real time, and resonant light scattering by the atoms allows this motion to be probed on a microscopic scale using site-resolved imaging. This book reviews the physics of Hubbard-type models for both bosons and fermions in an optical lattice, which give rise to a rich variety of insulating and conducting phases depending on the lattice properties and interparticle interactions. It also discusses the effect of disorder on the transport of atoms in these models, and the recently discovered phenomenon of many-body localization. It presents several examples of experiments using both density and momentum imaging and quantum gas microscopy to study the motion of atoms in optical lattices. These illustrate the power and flexibility of ultracold-lattice analogues for exploring exotic states of matter at an unprecedented level of precision.

Macromolecular refinement by model morphing using non-atomic parameterizations.

PubMed

Cowtan, Kevin; Agirre, Jon

2018-02-01

Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.

Scattering-matrix approach to Casimir-Lifshitz force and heat transfer out of thermal equilibrium between arbitrary bodies

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

Messina, Riccardo; Antezza, Mauro; CNRS, Laboratoire Charles Coulomb UMR 5221, F-34095, Montpellier

2011-10-15

We study the radiative heat transfer and the Casimir-Lifshitz force occurring between two bodies in a system out of thermal equilibrium. We consider bodies of arbitrary shape and dielectric properties, held at two different temperatures and immersed in environmental radiation at a third different temperature. We derive explicit closed-form analytic expressions for the correlations of the electromagnetic field and for the heat transfer and Casimir-Lifshitz force in terms of the bodies' scattering matrices. We then consider some particular cases which we investigate in detail: the atom-surface and the slab-slab configurations.

Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation (Conference Paper with Briefing Charts)

DTIC Science & Technology

2016-07-10

Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play significant role in typical electric propulsion ...by ANSI Std. 239.18 Fast Computation of High Energy Elastic Collision Scattering Angle for Electric Propulsion Plume Simulation∗ Samuel J. Araki1

Electron scattering by laser-excited barium atoms

NASA Technical Reports Server (NTRS)

Register, D. F.; Trajmar, S.; Jensen, S. W.; Poe, R. T.

1978-01-01

Inelastic and superelastic scattering of 30- and 100-eV electrons by laser-excited 6s 6p 1P and subsequent cascade-populated 6s 6p 3P, 6s 5d 1D, and 6s 5d 3D Ba atoms have been observed. Absolute differential cross sections for the singlet and relative scattering intensities for the triplet species have been determined in the 5 to 20 deg angular region. Under the present conditions excitations dominate over deexcitations.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking.

PubMed

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H; Burghardt, Irene; Martinazzo, Rocco

2015-09-28

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (∼0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Quantum dynamics of hydrogen atoms on graphene. II. Sticking

NASA Astrophysics Data System (ADS)

Bonfanti, Matteo; Jackson, Bret; Hughes, Keith H.; Burghardt, Irene; Martinazzo, Rocco

2015-09-01

Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which is treated with high-dimensional wavepacket propagations with the multi-configuration time-dependent Hartree method. At low collision energies, barrier-crossing dominates the sticking and any projectile that overcomes the barrier gets trapped in the chemisorption well. However, at high collision energies, energy transfer to the surface is a limiting factor, and fast H atoms hardly dissipate their excess energy and stick on the surface. As a consequence, the sticking coefficient is maximum (˜0.65) at an energy which is about one and half larger than the barrier height. Comparison of the results with classical and quasi-classical calculations shows that quantum fluctuations of the lattice play a primary role in the dynamics. A simple impulsive model describing the collision of a classical projectile with a quantum surface is developed which reproduces the quantum results remarkably well for all but the lowest energies, thereby capturing the essential physics of the activated sticking dynamics investigated.

Study of α-Cu 0.82Al 0.18(100) using low energy ion scattering

NASA Astrophysics Data System (ADS)

Zhu, L.; Muhlen, E. Zur; O'Connor, D. J.; King, B. V.; MacDonald, R. J.

1996-07-01

The clean α-Cu 0.82Al 0.18(100) surface has been investigated using low energy ion scattering. The surface structure was found to be similar to the structure of the Cu(100) surface. By measuring the first layer concentration of Al using He + and Ne + beams and standard calibration procedure, the α-Cu 0.82Al 0.18(100) surface was found to be slightly Al-rich. Analysis of multiple scattering of ions suggests that Al atoms do not form islands. It was also found that Al atoms sit higher than the Cu atoms on the surface. By comparison with computer simulations (SABRE and FAN2D), the buckling of Al was found to be 0.16 ± 0.07 Å. No reconstructions were observed on the surface by low energy ion scattering which is in agreement with previous LEED studies.

The giant acoustic atom - a single quantum system with a deterministic time delay

NASA Astrophysics Data System (ADS)

Guo, Lingzhen; Grimsmo, Arne; Frisk Kockum, Anton; Pletyukhov, Mikhail; Johansson, Göran

2017-04-01

We investigate the quantum dynamics of a single transmon qubit coupled to surface acoustic waves (SAWs) via two distant connection points. Since the acoustic speed is five orders of magnitude slower than the speed of light, the travelling time between the two connection points needs to be taken into account. Therefore, we treat the transmon qubit as a giant atom with a deterministic time delay. We find that the spontaneous emission of the system, formed by the giant atom and the SAWs between its connection points, initially follows a polynomial decay law instead of an exponential one, as would be the case for a small atom. We obtain exact analytical results for the scattering properties of the giant atom up to two-phonon processes by using a diagrammatic approach. The time delay gives rise to novel features in the reflection, transmission, power spectra, and second-order correlation functions of the system. Furthermore, we find the short-time dynamics of the giant atom for arbitrary drive strength by a numerically exact method for open quantum systems with a finite-time-delay feedback loop. L. G. acknowledges financial support from Carl-Zeiss Stiftung (0563-2.8/508/2).

Using Monte Carlo Ray tracing to Understand the Vibrational Response of UN as Measured by Neutron Spectroscopy

NASA Astrophysics Data System (ADS)

Lin, J. Y. Y.; Aczel, A. A.; Abernathy, D. L.; Nagler, S. E.; Buyers, W. J. L.; Granroth, G. E.

2014-03-01

Recently neutron spectroscopy measurements, using the ARCS and SEQUOIA time-of-flight chopper spectrometers, observed an extended series of equally spaced modes in UN that are well described by quantum harmonic oscillator behavior of the N atoms. Additional contributions to the scattering are also observed. Monte Carlo ray tracing simulations with various sample kernels have allowed us to distinguish between the response from the N oscillator scattering, contributions that arise from the U partial phonon density of states (PDOS), and all forms of multiple scattering. These simulations confirm that multiple scattering contributes an ~ Q -independent background to the spectrum at the oscillator mode positions. All three of the aforementioned contributions are necessary to accurately model the experimental data. These simulations were also used to compare the T dependence of the oscillator modes in SEQUOIA data to that predicted by the binary solid model. This work was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.

Characterization of the shape and line-edge roughness of polymer gratings with grazing incidence small-angle X-ray scattering and atomic force microscopy

DOE PAGES

Suh, Hyo Seon; Chen, Xuanxuan; Rincon-Delgadillo, Paulina A.; ...

2016-04-22

Grazing-incidence small-angle X-ray scattering (GISAXS) is increasingly used for the metrology of substrate-supported nanoscale features and nanostructured films. In the case of line gratings, where long objects are arranged with a nanoscale periodicity perpendicular to the beam, a series of characteristic spots of high-intensity (grating truncation rods, GTRs) are recorded on a two-dimensional detector. The intensity of the GTRs is modulated by the three-dimensional shape and arrangement of the lines. Previous studies aimed to extract an average cross-sectional profile of the gratings, attributing intensity loss at GTRs to sample imperfections. Such imperfections are just as important as the average shapemore » when employing soft polymer gratings which display significant line-edge roughness. Herein are reported a series of GISAXS measurements of polymer line gratings over a range of incident angles. Both an average shape and fluctuations contributing to the intensity in between the GTRs are extracted. Lastly, the results are critically compared with atomic force microscopy (AFM) measurements, and it is found that the two methods are in good agreement if appropriate corrections for scattering from the substrate (GISAXS) and contributions from the probe shape (AFM) are accounted for.« less

Isotopic Shift of Atom-Dimer Efimov Resonances in K-Rb Mixtures: Critical Effect of Multichannel Feshbach Physics.

PubMed

Kato, K; Wang, Yujun; Kobayashi, J; Julienne, P S; Inouye, S

2017-04-21

Multichannel Efimov physics is investigated in ultracold heteronuclear admixtures of K and Rb atoms. We observe a shift in the scattering length where the first atom-dimer resonance appears in the ^{41}K-^{87}Rb system relative to the position of the previously observed atom-dimer resonance in the ^{40}K-^{87}Rb system. This shift is well explained by our calculations with a three-body model including van der Waals interactions, and, more importantly, multichannel spinor physics. With only minor differences in the atomic masses of the admixtures, the shift in the atom-dimer resonance positions can be cleanly ascribed to the isolated and overlapping Feshbach resonances in the ^{40}K-^{87}Rb and ^{41}K-^{87}Rb systems, respectively. Our study demonstrates the role of multichannel Feshbach physics in determining Efimov resonances in heteronuclear three-body systems.

Material discrimination using scattering and stopping of cosmic ray muons and electrons: Differentiating heavier from lighter metals as well as low-atomic weight materials

NASA Astrophysics Data System (ADS)

Blanpied, Gary; Kumar, Sankaran; Dorroh, Dustin; Morgan, Craig; Blanpied, Isabelle; Sossong, Michael; McKenney, Shawn; Nelson, Beth

2015-06-01

Reported is a new method to apply cosmic-ray tomography in a manner that can detect and characterize not only dense assemblages of heavy nuclei (like Special Nuclear Materials, SNM) but also assemblages of medium- and light-atomic-mass materials (such as metal parts, conventional explosives, and organic materials). Characterization may enable discrimination between permitted contents in commerce and contraband (explosives, illegal drugs, and the like). Our Multi-Mode Passive Detection System (MMPDS) relies primarily on the muon component of cosmic rays to interrogate Volumes of Interest (VOI). Muons, highly energetic and massive, pass essentially un-scattered through materials of light atomic mass and are only weakly scattered by conventional metals used in industry. Substantial scattering and absorption only occur when muons encounter sufficient thicknesses of heavy elements characteristic of lead and SNM. Electrons are appreciably scattered by light elements and stopped by sufficient thicknesses of materials containing medium-atomic-mass elements (mostly metals). Data include simulations based upon GEANT and measurements in the HMT (Half Muon Tracker) detector in Poway, CA and a package scanner in both Poway and Socorro NM. A key aspect of the present work is development of a useful parameter, designated the "stopping power" of a sample. The low-density regime, comprising organic materials up to aluminum, is characterized using very little scattering but a strong variation in stopping power. The medium-to-high density regime shows a larger variation in scattering than in stopping power. The detection of emitted gamma rays is another useful signature of some materials.

Low resolution structures of cold, warm, and chemically denatured cytochrome-c via SAXS

NASA Astrophysics Data System (ADS)

Asta, Christopher; Banks, Anthony; Elmer, Margaret; Grandpre, Trevor; Landahl, Eric

2013-03-01

The results of a small-angle x-ray scattering (SAXS) study of equine cytochrome-c protein under different unfolding conditions are discussed. Although the measured radius of gyration of this protein over a wide range of temperatures and GuHCl concentrations conform to a two-state model, we find different levels of residual structure present depending on whether the protein is cold- or warm- denatured. We present DAMMIF reconstructions of these different unfolded states using 1532 dummy atoms with a 1.5 Angstrom radius, and suggest ways that these different states may be described by the same folding free energy. To whom correspondence should be addressed.

Profiling of back-scattered electrons in opposed magnetic field of a Twin Electron Beam Gun

NASA Astrophysics Data System (ADS)

Sethi, S.; Gupta, Anchal; Dileep Kumar, V.; Mukherjee, Jaya; Gantayet, L. M.

2012-11-01

Electron gun is extensively used in material processing, physical vapour deposition and atomic vapour based laser processes. In these processes where the electron beam is incident on the substrate, a significant fraction of electron beam gets back-scattered from the target surface. The trajectory of this back scattered electron beam depends on the magnetic field in the vicinity. The fraction of back-scattered depends on the atomic number of the target metal and can be as high as ~40% of the incident beam current. These back-scattered electrons can cause undesired hot spots and also affect the overall process. Hence, the study of the trajectory of these back-scattered electrons is important. This paper provides the details of experimentally mapped back-scattered electrons of a 2×20kW Twin Electron Beam Gun (TEBG) in opposed magnetic field i.e. with these guns placed at 180° to each other.

Effect of magnetism and atomic order on static atomic displacements in the Invar alloy Fe-27 at.% Pt

NASA Astrophysics Data System (ADS)

Sax, C. R.; Schönfeld, B.; Ruban, A. V.

2015-08-01

Fe-27 at.% Pt was aged at 1123 K and quenched to room temperature (RT) to set up a state of thermal equilibrium. The local atomic arrangement was studied by diffuse x-ray scattering above (at 427 K) and below (at RT) the Curie temperature as well as at RT under a saturating magnetic field. The separated short-range order scattering remained unchanged for all three states, with maxima at 100 positions. Effective pair interaction parameters determined by the inverse Monte Carlo method gave an order-disorder transition temperature of about 1088 K, close to direct experimental findings. The species-dependent static atomic displacements for the first two shells show large differences, with a strong increase in magnitude from the state at 427 K over RT to the state under saturating magnetic field. This outcome is in agreement with an increase in atomic volume of Fe with increasing local magnetic moment. Electronic-structure calculations closely reproduce the values for the static atomic displacements in the ferromagnetic state, and predict their dependence on the atomic configuration. They also reveal a strong dependence of the magnetic exchange interactions in Fe-Pt on the atomic configuration state and lattice parameter. In particular, the increase of the Curie temperature in a random state relative to that in the ordered one is demonstrated to be related to the corresponding change of the magnetic exchange interactions due to the different local atomic chemical environment. There exists a similar strong concentration dependence of the chemical interactions as in the case of magnetic exchange interactions. Theoretical effective interactions for Fe-27 at.% Pt alloy are in good agreement with experimental results, and they also reproduce well the L1 2-A1 transition temperature.

A novel analytical model for scattering limited electron transport in nano-dimensional InAlAs/InGaAs heterostructure for cryogenic applications

NASA Astrophysics Data System (ADS)

Sharma, Neetika; Verma, Neha; Jogi, Jyotika

2017-11-01

This paper models the scattering limited electron transport in a nano-dimensional In0.52Al0.48As/In0.53Ga0.47As/InP heterostructure. An analytical model for temperature dependent sheet carrier concentration and carrier mobility in a two dimensional electron gas, confined in a triangular potential well has been developed. The model accounts for all the major scattering process including ionized impurity scattering and lattice scattering. Quantum mechanical variational technique is employed for studying the intrasubband scattering mechanism in the two dimensional electron gas. Results of various scattering limited structural parameters such as energy band-gap and functional parameters such as sheet carrier concentration, scattering rate and mobility are presented. The model corroborates the dominance of ionized impurity scattering mechanism at low temperatures and that of lattice scattering at high temperatures, both in turn limiting the carrier mobility. Net mobility obtained taking various scattering mechanisms into account has been found in agreement with earlier reported results, thus validating the model.

Light element opacities of astrophysical interest from ATOMIC

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

Colgan, J.; Kilcrease, D. P.; Magee, N. H. Jr.

We present new calculations of local-thermodynamic-equilibrium (LTE) light element opacities from the Los Alamos ATOMIC code for systems of astrophysical interest. ATOMIC is a multi-purpose code that can generate LTE or non-LTE quantities of interest at various levels of approximation. Our calculations, which include fine-structure detail, represent a systematic improvement over previous Los Alamos opacity calculations using the LEDCOP legacy code. The ATOMIC code uses ab-initio atomic structure data computed from the CATS code, which is based on Cowan's atomic structure codes, and photoionization cross section data computed from the Los Alamos ionization code GIPPER. ATOMIC also incorporates a newmore » equation-of-state (EOS) model based on the chemical picture. ATOMIC incorporates some physics packages from LEDCOP and also includes additional physical processes, such as improved free-free cross sections and additional scattering mechanisms. Our new calculations are made for elements of astrophysical interest and for a wide range of temperatures and densities.« less

Multiple coherent light scattering in ultracold rubidium

NASA Astrophysics Data System (ADS)

Kulatunga, P.; Sukenik, C. I.; Havey, M. D.; Kupriyanov, D. V.; Sokolov, I. M.

2001-11-01

We report investigation of multiple coherent light scattering from ^85Rb atoms confined in a magneto-optic trap. In a theoretical study of intensity enhancement of near-resonant backscattered light from cold ^85,87Rb atoms, we consider the dominant mode of double scattering only. Enhancement factors are calculated for all D1 and D2 hyperfine components and for both isotopes. In experimental studies, measurements are made of coherent backscattering of a low-intensity probe beam tuned near the F = 3 - F' = 4 transition in ^85Rb atoms. Polarization of backscattered light is determined by a backscattering polarimeter; the spatial distribution of light intensity is measured by a liquid-nitrogen cooled CCD camera set in the focal plane of the analyzing optics. The instrument has angular resolution of about 100 micro-radians, and a polarization analyzing power of roughly 1000. In this paper we describe the instrument details, including calibration procedures, and progress towards observation of atomic coherent backscattering.

Multiple coherent light scattering in ultracold rubidium

NASA Astrophysics Data System (ADS)

Havey, M. D.; Sukenik, C. I.; Kulatunga, P.; Kupriyanov, D. V.; Sokolov, I. M.

2001-05-01

We report investigation of multiple coherent light scattering from ^85Rb atoms confined in a magneto-optic trap. In a theoretical study of intensity enhancement of near-resonant backscattered light from cold ^85,87Rb atoms, we consider the dominant mode of double scattering only. Enhancement factors are calculated for all D1 and D2 hyperfine components and for both isotopes. In experimental studies, measurements are made of coherent backscattering of a low-intensity probe beam tuned near the F = 3 - F' = 4 transition in ^85Rb atoms. Polarization of backscattered light is determined by a backscattering polarimeter; the spatial distribution of light intensity is measured by a liquid-nitrogen cooled CCD camera set in the focal plane of the analyzing optics. The instrument has angular resolution of about 100 micro-radians, and a polarization analyzing power of roughly 1000. In this paper we describe the instrument details, including calibration procedures, and progress towards observation of atomic coherent backscattering.

Understanding the Structure of High-K Gate Oxides - Oral Presentation

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

Miranda, Andre

2015-08-25

Hafnium Oxide (HfO 2) amorphous thin films are being used as gate oxides in transistors because of their high dielectric constant (κ) over Silicon Dioxide. The present study looks to find the atomic structure of HfO 2 thin films which hasn’t been done with the technique of this study. In this study, two HfO 2 samples were studied. One sample was made with thermal atomic layer deposition (ALD) on top of a Chromium and Gold layer on a silicon wafer. The second sample was made with plasma ALD on top of a Chromium and Gold layer on a Silicon wafer.more » Both films were deposited at a thickness of 50nm. To obtain atomic structure information, Grazing Incidence X-ray diffraction (GIXRD) was carried out on the HfO 2 samples. Because of this, absorption, footprint, polarization, and dead time corrections were applied to the scattering intensity data collected. The scattering curves displayed a difference in structure between the ALD processes. The plasma ALD sample showed the broad peak characteristic of an amorphous structure whereas the thermal ALD sample showed an amorphous structure with characteristics of crystalline materials. This appears to suggest that the thermal process results in a mostly amorphous material with crystallites within. Further, the scattering intensity data was used to calculate a pair distribution function (PDF) to show more atomic structure. The PDF showed atom distances in the plasma ALD sample had structure up to 10 Å, while the thermal ALD sample showed the same structure below 10 Å. This structure that shows up below 10 Å matches the bond distances of HfO 2 published in literature. The PDF for the thermal ALD sample also showed peaks up to 20 Å, suggesting repeating atomic spacing outside the HfO 2 molecule in the sample. This appears to suggest that there is some crystalline structure within the thermal ALD sample.« less

Understanding the Structure of Amorphous Thin Film Hafnia - Final Paper

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

Miranda, Andre

2015-08-27

Hafnium Oxide (HfO 2) amorphous thin films are being used as gate oxides in transistors because of their high dielectric constant (κ) over Silicon Dioxide. The present study looks to find the atomic structure of HfO 2 thin films which hasn’t been done with the technique of this study. In this study, two HfO 2 samples were studied. One sample was made with thermal atomic layer deposition (ALD) on top of a Chromium and Gold layer on a silicon wafer. The second sample was made with plasma ALD on top of a Chromium and Gold layer on a Silicon wafer.more » Both films were deposited at a thickness of 50nm. To obtain atomic structure information, Grazing Incidence X-ray diffraction (GIXRD) was carried out on the HfO 2 samples. Because of this, absorption, footprint, polarization, and dead time corrections were applied to the scattering intensity data collected. The scattering curves displayed a difference in structure between the ALD processes. The plasma ALD sample showed the broad peak characteristic of an amorphous structure whereas the thermal ALD sample showed an amorphous structure with characteristics of crystalline materials. This appears to suggest that the thermal process results in a mostly amorphous material with crystallites within. Further, the scattering intensity data was used to calculate a pair distribution function (PDF) to show more atomic structure. The PDF showed atom distances in the plasma ALD sample had structure up to 10 Å, while the thermal ALD sample showed the same structure below 10 Å. This structure that shows up below 10 Å matches the bond distances of HfO 2 published in literature. The PDF for the thermal ALD sample also showed peaks up to 20 Å, suggesting repeating atomic spacing outside the HfO 2 molecule in the sample. This appears to suggest that there is some crystalline structure within the thermal ALD sample.« less

Poly-Gaussian model of randomly rough surface in rarefied gas flow

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

Aksenova, Olga A.; Khalidov, Iskander A.

2014-12-09

Surface roughness is simulated by the model of non-Gaussian random process. Our results for the scattering of rarefied gas atoms from a rough surface using modified approach to the DSMC calculation of rarefied gas flow near a rough surface are developed and generalized applying the poly-Gaussian model representing probability density as the mixture of Gaussian densities. The transformation of the scattering function due to the roughness is characterized by the roughness operator. Simulating rough surface of the walls by the poly-Gaussian random field expressed as integrated Wiener process, we derive a representation of the roughness operator that can be appliedmore » in numerical DSMC methods as well as in analytical investigations.« less

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.

Characterizing the antiferromagnetic ordering of fermions in a compensated optical lattice

NASA Astrophysics Data System (ADS)

Duarte, P. M.; Hart, R. A.; Yang, T. L.; Liu, X.; Hulet, R. G.; Paiva, T. C. L.; Huse, D.; Scalettar, R.; Trivedi, N.

2014-05-01

We realize the Fermi-Hubbard model with fermionic 6Li atoms in a three-dimensional, red-detuned optical lattice. The lattice is compensated by the addition of three blue-detuned gaussian beams which overlap each of the lattice laser beams, but are not retro-reflected. Using the compensated lattice potential, we have reached temperatures low enough to produce antiferromagnetic (AF) spin correlations, which we detect via Bragg scattering of light. The variation of the measured AF correlations as a function of the Hubbard interaction strength, U / t , provides a way to determine the temperature of the atoms in the lattice by comparison with quantum Monte Carlo calculations. This method suggests our temperature is in the range of 2-3 times the Néel ordering temperature. In this poster we present our Bragg scattering results along with our studies of the effect of the compensating potential in helping us cool the atoms in the lattice and also enlarge the size of the AF phase. Work supported by DARPA, ONR, NSF and The Welch Foundation.

Some preliminary calculations of whole atom Compton scattering of unpolarized photons

NASA Astrophysics Data System (ADS)

Bergstrom, P. M.; Surić, T.; Pisk, K.; Pratt, R. H.

1992-07-01

This paper represents a preliminary attempt to develop a practical prescription for calculating whole atom cross sections for the Compton scattering of unpolarized photons from the bound electrons of an atom for the entire spectrum of scattered photon energies. We initially study the scattering of 2.94 keV photons from carbon. We make use of our new second order S-matrix computer code in this case to verify that, when our recently developed criterion for the validity of the relativistic impulse approximation (which concerns the average momentum contributing to the photon spectrum ( pav)) is satisfied, the spectrum is adequately described by the impulse approximation. This criterion is generally satisfied in the peak intensity region for scattering by the outer shells, which dominate at these scattered photon energies. For soft scattered photons, however, the spectrum, dominated by K shell contributions, is given by terms corresponding to the contribution of the " p· A" term in the nonrelativistic interaction Hamiltonian, not included in the impulse approximation. Here, the spectrum is adequately reproduced by the K shell contribution. We then consider scattering of 17.4 keV photons from aluminum and 279.1 keV photons from lead. In these cases we use the S-matrix for the K shell and the impulse approximation for the outer shells, and find good agreement with experiment.

Electron impact excitation of N IV: calculations with the DARC code and a comparison with ICFT results

NASA Astrophysics Data System (ADS)

Aggarwal, K. M.; Keenan, F. P.; Lawson, K. D.

2016-10-01

There have been discussions in the recent literature regarding the accuracy of the available electron impact excitation rates (equivalently effective collision strengths Υ) for transitions in Be-like ions. In the present paper we demonstrate, once again, that earlier results for Υ are indeed overestimated (by up to four orders of magnitude), for over 40 per cent of transitions and over a wide range of temperatures. To do this we have performed two sets of calculations for N IV, with two different model sizes consisting of 166 and 238 fine-structure energy levels. As in our previous work, for the determination of atomic structure the GRASP (General-purpose Relativistic Atomic Structure Package) is adopted and for the scattering calculations (the standard and parallelised versions of) the Dirac Atomic R-matrix Code (DARC) are employed. Calculations for collision strengths and effective collision strengths have been performed over a wide range of energy (up to 45 Ryd) and temperature (up to 2.0 × 106 K), useful for applications in a variety of plasmas. Corresponding results for energy levels, lifetimes and A-values for all E1, E2, M1 and M2 transitions among 238 levels of N IV are also reported.

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

Resonant Raman scattering background in XRF spectra of binary samples

NASA Astrophysics Data System (ADS)

Sánchez, Héctor Jorge; Leani, Juan José

2015-02-01

In x-ray fluorescence analysis, spectra present singular characteristics produced by the different scattering processes. When atoms are irradiated with incident energy lower and close to an absorption edge, scattering peaks appear due to an inelastic process known as resonant Raman scattering. In this work we present theoretical calculations of the resonant Raman scattering contributions to the background of x-ray fluorescence spectra of binary samples of current technological or biological interest. On one hand, a binary alloy of Fe with traces of Mn (Mn: 0.01%, Fe: 99.99%) was studied because of its importance in the stainless steels industries. On the second hand a pure sample of Ti with V traces (Ti: 99%, V: 1%) was analyzed due to the current relevance in medical applications. In order to perform the calculations the Shiraiwa and Fujino's model was used to calculate characteristic intensities and scattering interactions. This model makes certain assumptions and approximations to achieve the calculations, especially in the case of the geometrical conditions and the incident and take-off beams. For the binary sample studied in this work and the considered experimental conditions, the calculations show that the resonant Raman scattering background is significant under the fluorescent peak, affects the symmetry of the peaks and, depending on the concentrations, overcomes the enhancements contributions (secondary fluorescence).

Neutron scattering at the high flux isotope reactor at Oak Ridge National Laboratory

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

Yethiraj, M.; Fernandez-Baca, J.A.

Since its beginnings in Oak Ridge and Argonne in the late 1940`s, neutron scattering has been established as the premier tool to study matter in its various states. Since the thermal neutron wavelength is of the same order of magnitude as typical atomic spacings and because they have comparable energies to those of atomic excitations in solids, both structure and dynamics of matter can be studied via neutron scattering. The High Flux Isotope Reactor (HFIR) provides an intense source of neutrons with which to carry out these measurements. This paper summarizes the available neutron scattering facilities at the HFIR.

Universal quantum gates for photon-atom hybrid systems assisted by bad cavities

PubMed Central

Wang, Guan-Yu; Liu, Qian; Wei, Hai-Rui; Li, Tao; Ai, Qing; Deng, Fu-Guo

2016-01-01

We present two deterministic schemes for constructing a CNOT gate and a Toffoli gate on photon-atom and photon-atom-atom hybrid quantum systems assisted by bad cavities, respectively. They are achieved by cavity-assisted photon scattering and work in the intermediate coupling region with bad cavities, which relaxes the difficulty of their implementation in experiment. Also, bad cavities are feasible for fast quantum operations and reading out information. Compared with previous works, our schemes do not need any auxiliary qubits and measurements. Moreover, the schematic setups for these gates are simple, especially that for our Toffoli gate as only a quarter wave packet is used to interact the photon with each of the atoms every time. These atom-cavity systems can be used as the quantum nodes in long-distance quantum communication as their relatively long coherence time is suitable for multi-time operations between the photon and the system. Our calculations show that the average fidelities and efficiencies of our two universal hybrid quantum gates are high with current experimental technology. PMID:27067992

MAVEN Ultraviolet Image of Comet Siding Spring’s Hydrogen Coma

NASA Image and Video Library

2017-12-08

NASA’s Mars Atmosphere and Volatile Evolution (MAVEN) spacecraft obtained this ultraviolet image of hydrogen surrounding comet Siding Spring on Friday, Oct. 17, two days before the comet’s closest approach to Mars. The Imaging Ultraviolet Spectrograph (IUVS) instrument imaged the comet at a distance of 5.3 million miles (8.5 million kilometers). The image shows sunlight that has been scattered by atomic hydrogen, and is shown as blue in this false-color representation. Comets are surrounded by a huge cloud of atomic hydrogen because water (H2O) vaporizes from the icy nucleus, and solar ultraviolet light breaks it apart into hydrogen and oxygen. Hydrogen atoms scatter solar ultraviolet light, and it was this light that was imaged by the IUVS. Two observations were combined to create this image, after removing the foreground signal that results from sunlight being scattered from hydrogen surrounding Mars. The bulk of the scattered sunlight shows a cloud that was about a half degree across on the “sky” background, comparable in size to Earth’s moon as seen from Earth. Hydrogen was detected to as far as 93,000 miles (150,000 kilometers) away from the comet’s nucleus. The distance is comparable to the distance of the comet from Mars at its closest approach. Gas from the comet is likely to have hit Mars, and would have done so at a speed of 125,000 mph (56 kilometers/second. This gas may have disturbed the Mars atmosphere. Credit: Laboratory for Atmospheric and Space Physics, University of Colorado; NASA NASA image use policy. NASA Goddard Space Flight Center enables NASA’s mission through four scientific endeavors: Earth Science, Heliophysics, Solar System Exploration, and Astrophysics. Goddard plays a leading role in NASA’s accomplishments by contributing compelling scientific knowledge to advance the Agency’s mission. Follow us on Twitter Like us on Facebook Find us on Instagram

Bose-Einstein condensation in atomic alkali gases

NASA Astrophysics Data System (ADS)

Dodd, Robert J.

1998-05-01

I present a review of the time-independent Gross-Pitaevskii (GP), Bogoliubov, and finite-temperature Hartree-Fock-Bogoliubov (HFB) mean-field theories used to study trapped, Bose-Einstein condensed alkali gases. Numerical solutions of the (zero-temperature) GP equation are presented for attractive (negative scattering length) and repulsive (positive scattering length) interactions. Comparison is made with the Thomas-Fermi and (variational) trial wavefunction appr oximations that are used in the literature to study condensed gases. Numerical calculations of the (zero-temperature) Bogoliubov quasi-particle excitation frequencies are found to be in excellent agreement with the experimental results. The finite-temperature properties of condensed gases are examined using the Popov approximation (of the HFB theory) and a simple two-gas model. Specific, quantitative comparisons are made with experimental results for finite-temperature excitation frequencies. Qualitative comparisons are made between the results of the Popov approximation, two-gas model, and other published models for condensate fraction and thermal density distribution. The time-independent mean-field theories are found to be in excellent agreement with experimental results at relatively low temperatures (high condensate fractions). However, at higher temperatures (and condensate fractions of less than 50%) there are significant discrepancies between experimental data and theoretical calculations. This work was undertaken at the University of Maryland at College Park and was supported in part by the National Science Foundation (PHY-9601261) and the U.S. Office of Naval Research.

Generalized pseudopotential approach for electron-atom scattering.

NASA Technical Reports Server (NTRS)

Zarlingo, D. G.; Ishihara, T.; Poe, R. T.

1972-01-01

A generalized many-electron pseudopotential approach is presented for electron-neutral-atom scattering problems. A calculation based on this formulation is carried out for the singlet s-wave and p-wave electron-hydrogen phase shifts with excellent results. We compare the method with other approaches as well as discuss its applications for inelastic and rearrangement collision problems.

A PROFILE ANALYSIS OF RAMAN-SCATTERED O VI BANDS AT 6825 Å AND 7082 Å IN SANDULEAK’S STAR

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

Heo, Jeong-Eun; Lee, Hee-Won; Angeloni, Rodolfo

2016-12-20

We present a detailed modeling of the two broad bands observed at 6825 and 7082 Å in Sanduleak’s star, a controversial object in the Large Magellanic Cloud. These bands are known to originate from Raman scattering of O vi  λ λ 1032 and 1038 photons with atomic hydrogen and are only observed in bona fide symbiotic stars. Our high-resolution spectrum obtained with the Magellan Inamori Kyocera Echelle spectrograph at the Magellan-Clay Telescope reveals, quite surprisingly, that the profiles of the two bands look very different: while the Raman 6825 Å band shows a single broad profile with a redward extendedmore » bump, the Raman 7082 Å band exhibits a distinct triple-peak profile. Our model suggests that the O vi emission nebula can be decomposed into a red, blue, and central emission region from an accretion disk, a bipolar outflow, and a further compact, optically thick region. We also perform Monte Carlo simulations with the aim of fitting the observed flux ratio F (6825)/ F (7082) ∼ 4.5, which indicates that the neutral region in Sanduleak’s star is characterized by the column density N{sub Hi} ∼ 1 × 10{sup 23} cm{sup −2}.« less

Broadband photon-photon interactions mediated by cold atoms in a photonic crystal fiber

PubMed Central

Litinskaya, Marina; Tignone, Edoardo; Pupillo, Guido

2016-01-01

We demonstrate theoretically that photon-photon attraction can be engineered in the continuum of scattering states for pairs of photons propagating in a hollow-core photonic crystal fiber filled with cold atoms. The atoms are regularly spaced in an optical lattice configuration and the photons are resonantly tuned to an internal atomic transition. We show that the hard-core repulsion resulting from saturation of the atomic transitions induces bunching in the photonic component of the collective atom-photon modes (polaritons). Bunching is obtained in a frequency range as large as tens of GHz, and can be controlled by the inter-atomic separation. We provide a fully analytical explanation for this phenomenon by proving that correlations result from a mismatch of the quantization volumes for atomic excitations and photons in the continuum. Even stronger correlations can be observed for in-gap two-polariton bound states. Our theoretical results use parameters relevant for current experiments and suggest a simple and feasible way to induce interactions between photons. PMID:27170160

Dangling-bond logic gates on a Si(100)-(2 × 1)-H surface.

PubMed

Kawai, Hiroyo; Ample, Francisco; Wang, Qing; Yeo, Yong Kiat; Saeys, Mark; Joachim, Christian

2012-03-07

Atomic-scale Boolean logic gates (LGs) with two inputs and one output (i.e. OR, NOR, AND, NAND) were designed on a Si(100)-(2 × 1)-H surface and connected to the macroscopic scale by metallic nano-pads physisorbed on the Si(100)-(2 × 1)-H surface. The logic inputs are provided by saturating and unsaturating two surface Si dangling bonds, which can, for example, be achieved by adding and extracting two hydrogen atoms per input. Quantum circuit design rules together with semi-empirical elastic-scattering quantum chemistry transport calculations were used to determine the output current intensity of the proposed switches and LGs when they are interconnected to the metallic nano-pads by surface atomic-scale wires. Our calculations demonstrate that the proposed devices can reach ON/OFF ratios of up to 2000 for a running current in the 10 µA range.

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

Hegde, Raghurama P.; Fedorov, Alexander A.; Sauder, J. Michael

Single-wavelength anomalous dispersion (SAD) utilizing anomalous signal from native S atoms, or other atoms withZ≤ 20, generally requires highly redundant data collected using relatively long-wavelength X-rays. Here, the results from two proteins are presented where the anomalous signal from serendipitously acquired surface-bound Ca atoms with an anomalous data multiplicity of around 10 was utilized to drivede novostructure determination. In both cases, the Ca atoms were acquired from the crystallization solution, and the data-collection strategy was not optimized to exploit the anomalous signal from these scatterers. The X-ray data were collected at 0.98 Å wavelength in one case and at 1.74more » Å in the other (the wavelength was optimized for sulfur, but the anomalous signal from calcium was exploited for structure solution). Similarly, using a test case, it is shown that data collected at ~1.0 Å wavelength, where thef'' value for sulfur is 0.28 e, are sufficient for structure determination using intrinsic S atoms from a strongly diffracting crystal. Interestingly, it was also observed thatSHELXDwas capable of generating a substructure solution from high-exposure data with a completeness of 70% for low-resolution reflections extending to 3.5 Å resolution with relatively low anomalous multiplicity. Considering the fact that many crystallization conditions contain anomalous scatterers such as Cl, Ca, Mnetc., checking for the presence of fortuitous anomalous signal in data from well diffracting crystals could prove useful in either determining the structurede novoor in accurately assigning surface-bound atoms.« less

Measurements of Atomic Rayleigh Scattering Cross-Sections: A New Approach Based on Solid Angle Approximation and Geometrical Efficiency

NASA Astrophysics Data System (ADS)

Rao, D. V.; Takeda, T.; Itai, Y.; Akatsuka, T.; Seltzer, S. M.; Hubbell, J. H.; Cesareo, R.; Brunetti, A.; Gigante, G. E.

Atomic Rayleigh scattering cross-sections for low, medium and high Z atoms are measured in vacuum using X-ray tube with a secondary target as an excitation source instead of radioisotopes. Monoenergetic Kα radiation emitted from the secondary target and monoenergetic radiation produced using two secondary targets with filters coupled to an X-ray tube are compared. The Kα radiation from the second target of the system is used to excite the sample. The background has been reduced considerably and the monochromacy is improved. Elastic scattering of Kα X-ray line energies of the secondary target by the sample is recorded with Hp Ge and Si (Li) detectors. A new approach is developed to estimate the solid angle approximation and geometrical efficiency for a system with experimental arrangement using X-ray tube and secondary target. The variation of the solid angle is studied by changing the radius and length of the collimators towards and away from the source and sample. From these values the variation of the total solid angle and geometrical efficiency is deduced and the optimum value is used for the experimental work. The efficiency is larger because the X-ray fluorescent source acts as a converter. Experimental results based on this system are compared with theoretical estimates and good agreement is observed in between them.

Real-space localization and quantification of hole distribution in chain-ladder Sr3Ca11Cu24O41 superconductor.

PubMed

Bugnet, Matthieu; Löffler, Stefan; Hawthorn, David; Dabkowska, Hanna A; Luke, Graeme M; Schattschneider, Peter; Sawatzky, George A; Radtke, Guillaume; Botton, Gianluigi A

2016-03-01

Understanding the physical properties of the chain-ladder Sr3Ca11Cu24O41 hole-doped superconductor has been precluded by the unknown hole distribution among chains and ladders. We use electron energy-loss spectrometry (EELS) in a scanning transmission electron microscope (STEM) at atomic resolution to directly separate the contributions of chains and ladders and to unravel the hole distribution from the atomic scale variations of the O-K near-edge structures. The experimental data unambiguously demonstrate that most of the holes lie within the chain layers. A quantitative interpretation supported by inelastic scattering calculations shows that about two holes are located in the ladders, and about four holes in the chains, shedding light on the electronic structure of Sr3Ca11Cu24O41. Combined atomic resolution STEM-EELS and inelastic scattering calculations is demonstrated as a powerful approach toward a quantitative understanding of the electronic structure of cuprate superconductors, offering new possibilities for elucidating their physical properties.

Real-space localization and quantification of hole distribution in chain-ladder Sr3Ca11Cu24O41 superconductor

PubMed Central

Bugnet, Matthieu; Löffler, Stefan; Hawthorn, David; Dabkowska, Hanna A.; Luke, Graeme M.; Schattschneider, Peter; Sawatzky, George A.; Radtke, Guillaume; Botton, Gianluigi A.

2016-01-01

Understanding the physical properties of the chain-ladder Sr3Ca11Cu24O41 hole-doped superconductor has been precluded by the unknown hole distribution among chains and ladders. We use electron energy-loss spectrometry (EELS) in a scanning transmission electron microscope (STEM) at atomic resolution to directly separate the contributions of chains and ladders and to unravel the hole distribution from the atomic scale variations of the O-K near-edge structures. The experimental data unambiguously demonstrate that most of the holes lie within the chain layers. A quantitative interpretation supported by inelastic scattering calculations shows that about two holes are located in the ladders, and about four holes in the chains, shedding light on the electronic structure of Sr3Ca11Cu24O41. Combined atomic resolution STEM-EELS and inelastic scattering calculations is demonstrated as a powerful approach toward a quantitative understanding of the electronic structure of cuprate superconductors, offering new possibilities for elucidating their physical properties. PMID:27051872

Towards Violation of Classical Inequalities using Quantum Dot Resonance Fluorescence

NASA Astrophysics Data System (ADS)

Peiris, Manoj

Self-assembled semiconductor quantum dots have attracted considerable interest recently, ranging from fundamental studies of quantum optics to advanced applications in the field of quantum information science. With their atom-like properties, quantum dot based nanophotonic devices may also substantially contribute to the development of quantum computers. This work presents experimental progress towards the understanding of light-matter interactions that occur beyond well-understood monochromatic resonant light scattering processes in semiconductor quantum dots. First, we report measurements of resonance fluorescence under bichromatic laser excitation. With the inclusion of a second laser, both first-order and second-order correlation functions are substantially altered. Under these conditions, the scattered light exhibits a rich spectrum containing many spectral features that lead to a range of nonlinear multiphoton dynamics. These observations are discussed and compared with a theoretical model. Second, we investigated the light scattered by a quantum dot in the presence of spectral filtering. By scanning the tunable filters placed in front of each detector of a Hanbury-Brown and Twiss setup and recording coincidence measurements, a \\two-photon spectrum" has been experimentally reconstructed for the first time. The two-photon spectrum contains a wealth of information about the cascaded emission involved in the scattering process, such as transitions occurring via virtual intermediate states. Our measurements also reveal that the scattered frequency-filtered light from a quantum dot violates the Cauchy-Schwarz inequality. Finally, Franson-interferometry has been performed using spectrally filtered light from quantum dot resonance fluorescence. Visibilities exceeding the classical limit were demonstrated by using a pair of folded Mach-Zehnder interferometers, paving the way for producing single time-energy entangled photon pairs that could violate Bell's inequalities.

Repulsion of polarized particles from two-dimensional materials

NASA Astrophysics Data System (ADS)

Rodríguez-Fortuño, Francisco J.; Picardi, Michela F.; Zayats, Anatoly V.

2018-05-01

Repulsion of nanoparticles, molecules, and atoms from surfaces can have important applications in nanomechanical devices, microfluidics, optical manipulation, and atom optics. Here, through the solution of a classical scattering problem, we show that a dipole source oscillating at a frequency ω can experience a robust and strong repulsive force when its near-field interacts with a two-dimensional material. As an example, the case of graphene is considered, showing that a broad bandwidth of repulsion can be obtained at frequencies for which propagation of plasmon modes is allowed 0 <ℏ ω <(5 /3 ) μc , where μc is the chemical potential tunable electrically or by chemical doping.

PREFACE: Atom-surface scattering Atom-surface scattering

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador

2010-08-01

It has been a privilege and a real pleasure to organize this special issue or festschrift in the general field of atom-surface scattering (and its interaction) in honor of J R Manson. This is a good opportunity and an ideal place to express our deep gratitude to one of the leaders in this field for his fundamental and outstanding scientific contributions. J R Manson, or Dick to his friends and colleagues, is one of the founding fathers, together with N Cabrera and V Celli, of the 'Theory of surface scattering and detection of surface phonons'. This is the title of the very well-known first theoretical paper by Dick published in Physical Review Letters in 1969. My first meeting with Dick was around twenty years ago in Saclay. J Lapujoulade organized a small group seminar about selective adsorption resonances in metal vicinal surfaces. We discussed this important issue in surface physics and many other things as if we had always known each other. This familiarity and warm welcome struck me from the very beginning. During the coming years, I found this to be a very attractive aspect of his personality. During my stays in Göttingen, we had the opportunity to talk widely about science and life at lunch or dinner time, walking or cycling. During these nice meetings, he showed, with humility, an impressive cultural background. It is quite clear that his personal opinions about history, religion, politics, music, etc, come from considering and analyzing them as 'open dynamical systems'. In particular, with good food and better wine in a restaurant or at home, a happy cheerful soirée is guaranteed with him, or even with only a good beer or espresso, and an interesting conversation arises naturally. He likes to listen before speaking. Probably not many people know his interest in tractors. He has an incredible collection of very old tractors at home. In one of my visits to Clemson, he showed me the collection, explaining to me in great detail, their technical properties; all of them were ready for use! We cannot imagine him without his two old-fashioned Mercedes, also in his collection. He also has technical skills in construction and music and always has time for jogging. I would finally say that he is an even-tempered person. In brief, mens sana in corpore sano 1 . Dick is a theorist bound to experimental work, extremely intuitive and very dedicated. In his long stays outside Clemson, he always visited places where experiments were being carried out. He has been, and still is, of great help to experimental PhD students, postdocs or senior scientists in providing valuable advice and suggestions towards new measurements. Plausible interpretations of their results developing theoretical models or always searching for good agreement with experiment are two constants in his daily scientific work. Experimental work is present in most of his 150 papers. One of the main theoretical challenges in this field was to develop a formalism where the plethora of experimental results reported in the literature were accommodated. His transition matrix formalism was also seminal in the field of atom-surface scattering. Elastic and inelastic (single and double phonon) contributions were determined as well as the multiphonon background. This work was preceded by a theory for diffuse inelastic scattering and a posterior contribution for multiphonon scattering, both with V Celli. In a similar vein, a theory of molecule-surface scattering was also derived and, more recently, a theory for direct scattering, trapping and desorption. Very interesting extensions to scattering with molten metal and liquid surfaces have also been carried out. Along with collaborators he has studied energy accommodation and sticking coefficients, providing a better understanding of their meaning. G Armand and Dick proposed the well-known corrugated Morse potential as an interaction potential model providing reliable results of diffraction patterns and selective adsorption resonances. This proposal was, in a certain sense, the result of many previous studies carried out by the authors studying the hard corrugated wall, the eikonal approximation and the quantum theory of surface scattering. His stays with J Lapujoulade's group in Saclay were very fruitful for understanding diffraction patterns, surface phonons and selective adsorption resonances in metal vicinal surfaces. Together with R H Ritchie, he proposed some corrections to Van der Waals forces in 1985 and 1986. Self-energies of a charge near a surface or image states or potentials for electrons were also studied in collaboration with R H Ritchie in Oak Ridge and P Echenique in San Sebastian. In particular, they proposed a theory for cluster impact fusion in 1990. With J P Toennies and his group and visitors in Göttingen, many experimental features or effects were interpreted with Dick's invaluable collaboration. Thus, for example, we have (i) the large-momentum transfer undulations observed in the angular distribution of He atoms scattered by a platinum surface in the presence of a single CO adsorbate (the so-called reflection symmetry interference); (ii) the inelastic interference structures of the frustrated translational mode of CO on a copper surface; (iii) defect mediated diffraction resonances; (iv) inelastic focusing; (v) diffraction from nanostructure transmission gratings, etc. With J G Skofronick and S A Safron and their group in Tallahassee, He atom inelastic scattering from insulator experiments were carried out to test his theory. With K-H Rieder and his group in Berlin, Dick mainly considered the scattering of atoms from clean surfaces and in the presence of defects at grazing angles. And, finally, with W Ernst and his group in Graz, glass surface dynamics was developed as well as observation of the so-called boson peak. Finally, I would like to express my sincere gratitude to all contributors and those who were contacted but could not participate in this festschrift. They had to decline with regret because they had been retired for a long time, or had changed their research field, or were not able to meet the deadline. In any case, this initiative was really very welcome and supported with great enthusiasm by everybody. From all of the correspondence I have received expressing gratitude and honor for being invited to contribute, I would like to quote some words from G Comsa which reflect all of these feelings: 'Dick deserves, indeed, to be honored for both his scientific accomplishments and certainly no less for his modesty, honesty, friendliness and human warmth, qualities which are rarely honored'. I certainly cannot close this preface without mentioning the praiseworthy and professional work carried out by the Editorial Board, publishing team and Editors; in particular, L Smith and G Wright for their help and enthusiastic disposition. Thank you very much to everybody. 1 A healthy mind in a healthy body.

Thermally activated decomposition of (Ga,Mn)As thin layer at medium temperature post growth annealing

NASA Astrophysics Data System (ADS)

Melikhov, Y.; Konstantynov, P.; Domagala, J.; Sadowski, J.; Chernyshova, M.; Wojciechowski, T.; Syryanyy, Y.; Demchenko, I. N.

2016-05-01

The redistribution of Mn atoms in Ga1-xMnxAs layer during medium-temperature annealing, 250-450 oC, by Mn K-edge X-ray absorption fine structure (XAFS) recorded at ALBA facility, was studied. For this purpose Ga1-xMnxAs thin layer with x=0.01 was grown on AlAs buffer layer deposited on GaAs(100) substrate by molecular beam epitaxy (MBE) followed by annealing. The examined layer was detached from the substrate using a “lift-off” procedure in order to eliminate elastic scattering in XAFS spectra. Fourier transform analysis of experimentally obtained EXAFS spectra allowed to propose a model which describes a redistribution/diffusion of Mn atoms in the host matrix. Theoretical XANES spectra, simulated using multiple scattering formalism (FEFF code) with the support of density functional theory (WIEN2k code), qualitatively describe the features observed in the experimental fine structure.

Dynamics in poly vinyl alcohol (PVA) based hydrogel: Neutron scattering study

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

Prabhudesai, S. A., E-mail: swapnil@barc.gov.in; Mitra, S.; Mukhopadhyay, R.

2015-06-24

Results of quasielastic neutron scattering measurements carried out on Poly Vinyl Alcohol (PVA) based hydrogels are reported here. PVA hydrogels are formed using Borax as a cross-linking agent in D{sub 2}O solvent. This synthetic polymer can be used for obtaining the hydrogels with potential use in the field of biomaterials. The aim of this paper is to study the dynamics of polymer chain in the hydrogel since it is known that polymer mobility influences the kinetics of loading and release of drugs. It is found that the dynamics of hydrogen atoms in the polymer chain could be described by amore » model where the diffusion of hydrogen atoms is limited within a spherical volume of radius 3.3 Å. Average diffusivity estimated from the behavior of quasielastic width is found to be 1.2 × 10{sup −5} cm{sup 2}/sec.« less

Dynamics in poly vinyl alcohol (PVA) based hydrogel: Neutron scattering study

NASA Astrophysics Data System (ADS)

Prabhudesai, S. A.; Lawrence, Mathias B.; Mitra, S.; Desa, J. A. E.; Mukhopadhyay, R.

2015-06-01

Results of quasielastic neutron scattering measurements carried out on Poly Vinyl Alcohol (PVA) based hydrogels are reported here. PVA hydrogels are formed using Borax as a cross-linking agent in D2O solvent. This synthetic polymer can be used for obtaining the hydrogels with potential use in the field of biomaterials. The aim of this paper is to study the dynamics of polymer chain in the hydrogel since it is known that polymer mobility influences the kinetics of loading and release of drugs. It is found that the dynamics of hydrogen atoms in the polymer chain could be described by a model where the diffusion of hydrogen atoms is limited within a spherical volume of radius 3.3 Å. Average diffusivity estimated from the behavior of quasielastic width is found to be 1.2 × 10-5 cm2/sec.

Semi-classical dynamics of superradiant Rayleigh scattering in a Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Müller, J. H.; Witthaut, D.; le Targat, R.; Arlt, J. J.; Polzik, E. S.; Hilliard, A. J.

2016-10-01

Due to its coherence properties and high optical depth, a Bose-Einstein condensate [BEC] provides an ideal setting to investigate collective atom-light interactions. Superradiant light scattering [SLS] in a BEC is a fascinating example of such an interaction. It is an analogous process to Dicke superradiance, in which an electronically inverted sample decays collectively, leading to the emission of one or more light pulses in a well-defined direction. Through time-resolved measurements of the superradiant light pulses emitted by an end-pumped BEC, we study the close connection of SLS with Dicke superradiance. A 1D model of the system yields good agreement with the experimental data and shows that the dynamics result from the structures that build up in the light and matter-wave fields along the BEC. This paves the way for exploiting the atom-photon correlations generated by the superradiance.

Experimental and Numerical Analysis of Narrowband Coherent Rayleigh-Brillouin Scattering in Atomic and Molecular Species (Pre Print)

DTIC Science & Technology

2012-02-01

use of polar gas species. While current simplified models have adequately predicted CRS and CRBS line shapes for a wide variety of cases, multiple ...published simplified models are presented for argon, molecular nitrogen, and methane at 300 & 500 K and 1 atm. The simplified models require uncertain gas... models are presented for argon, molecular nitrogen, and methane at 300 & 500 K and 1 atm. The simplified models require uncertain gas properties

Scattering Polarization in the Chromosphere

NASA Technical Reports Server (NTRS)

Keller, C. U.; Sheeley, N. R., Jr.

1999-01-01

Scattering polarization from the photosphere observed close to the solar limb has recently become of interest to study turbulent magnetic fields, abundances, and radiative transfer effects. We extend these studies by measuring the scattering polarization off the limb, i.e. in the chromosphere. However, instrumental effects are much more pronounced and more complicated than those affecting on-disk measurements. In particular, scattered light from the telescope mirrors leads to a new type of instrumental polarization that we describe in detail. The differences between the linearly polarized spectra on the disk and off the limb are often very substantial. Here we show the profiles of HeI D(sub 3), the OI triplet at 777 nm, and the Nal D lines. The change in the latter is in reasonable agreement with the recent modeling efforts of atomic polarization in the lower level by Landi Degl'Innocenti (1998).

A New Scaling Law of Resonance in Total Scattering Cross Section in Gases

NASA Astrophysics Data System (ADS)

Raju, Gorur Govinda

2009-10-01

Electrical discharges in gases continue to be an active area of research because of industrial applications such as power systems, environmental clean up, laser technology, semiconductor fabrication etc. A fundamental knowledge of electron-gas neutral interaction is indispensable and, the total scattering cross section is one of the quantities that have been measured extensively. The energy dependence of the total cross sections shows peaks or resonance processes that are operative in the collision process. These peaks and the energies at which they occur are shown to satisfy a broad relationship involving the polarizability and the dipole moment of the target particle. Data on 62 target particles belonging to the following species are analyzed. (Eq 1) Rare gas atoms (Eq 2) Di-atomic molecules with combinations of polar, non-polar, attaching, and non-attaching properties Poly-atomic molecules with combinations of polar, non-polar, attaching, and non-attaching properties. Methods of improving the newly identified scaling law and possible application have been identified. 1 INTRODUCTION: Data on electron-neutral interactions are one of the most fundamental in the study of gaseous electronics and an immense literature, both experimental and theoretical, has become available since about the year 1920. [1-5]. In view of the central role which these data play in all facets of gas discharges and plasma science, it is felt that a critical review of available data is timely, mainly for the community of high voltage engineers and industries connected with plasma science in general. The electron-neutral interaction, often referred to as scattering in the scientific literature, is quantified by using the quantity called the total scattering cross section (QT, m^2). In the literature on cross section, total cross section and total scattering cross section are terms used synonymously and we follow the same practice. A definition may be found in reference [1]. This paper concerns scaling of total cross section of gases at resonance energy and the electron energy at which resonance occurs. The meaning of resonance is briefly explained in the following section. Here, we use the term scaling to relate the two quantities mentioned, namely, the resonance energy and the total cross section at that energy. Consistent with the definition of scaling, if the law proposed holds, one of the two quantities mentioned above may be calculated if the other is known. Such a method is very useful in gas discharge modeling and calculation of breakdown voltages, as more fully explained in the later section of the paper. 2 DESCRIPTION OF RESONANCE: A brief description of resonance phenomena in several types of target particles, viz., atomic, poly atomic, polar, non-polar phenomena are presented. 3 PREVIOUS SCALING LAWS: A common representation of a given characteristic with as few adjustable parameters as possible is generally known as the scaling law. The Paschen curve for breakdown voltage is such a familiar scaling law. With reference to cross sections several attempts have been made to obtain a scaling law, with varying degree of success. If the cross section-energy curve is qualitatively similar without having sharp peaks and oscillations, moderately successful scaling laws may be devised. For example, the ionization cross section- energy curves for most gases follow a general pattern. Several published scaling laws are discussed. 4 A NEW SCALING LAW AND DISCUSSION: In this work the author has compiled the resonance details for more than 60 gasest hat include the range from simple atoms to complex molecules that are polyatomic, dipolar, electron-attaching and isomers. The target particles exhibit a number of distinct features, as far as their total cross section variation with electron energy is concerned as already explained.

Quantifying Nucleic Acid Ensembles with X-ray Scattering Interferometry.

PubMed

Shi, Xuesong; Bonilla, Steve; Herschlag, Daniel; Harbury, Pehr

2015-01-01

The conformational ensemble of a macromolecule is the complete description of the macromolecule's solution structures and can reveal important aspects of macromolecular folding, recognition, and function. However, most experimental approaches determine an average or predominant structure, or follow transitions between states that each can only be described by an average structure. Ensembles have been extremely difficult to experimentally characterize. We present the unique advantages and capabilities of a new biophysical technique, X-ray scattering interferometry (XSI), for probing and quantifying structural ensembles. XSI measures the interference of scattered waves from two heavy metal probes attached site specifically to a macromolecule. A Fourier transform of the interference pattern gives the fractional abundance of different probe separations directly representing the multiple conformation states populated by the macromolecule. These probe-probe distance distributions can then be used to define the structural ensemble of the macromolecule. XSI provides accurate, calibrated distance in a model-independent fashion with angstrom scale sensitivity in distances. XSI data can be compared in a straightforward manner to atomic coordinates determined experimentally or predicted by molecular dynamics simulations. We describe the conceptual framework for XSI and provide a detailed protocol for carrying out an XSI experiment. © 2015 Elsevier Inc. All rights reserved.

Fermions in Two Dimensions: Scattering and Many-Body Properties

DOE PAGES

Galea, Alexander; Zielinski, Tash; Gandolfi, Stefano; ...

2017-08-10

Ultracold atomic Fermi gases in two dimensions (2D) are an increasingly popular topic of research. The interaction strength between spin-up and spin-down particles in two-component Fermi gases can be tuned in experiments, allowing for a strongly interacting regime where the gas properties are yet to be fully understood. We have probed this regime for 2D Fermi gases by performing T = 0 ab initio diffusion Monte Carlo calculations. The many-body dynamics are largely dependent on the two-body interactions; therefore, we start with an in-depth look at scattering theory in 2D. We show the partial-wave expansion and its relation to themore » scattering length and effective range. Then, we discuss our numerical methods for determining these scattering parameters. Here, we close out this discussion by illustrating the details of bound states in 2D. Transitioning to the many-body system, we also use variationally optimized wave functions to calculate ground-state properties of the gas over a range of interaction strengths. We show results for the energy per particle and parametrize an equation of state. We then proceed to determine the chemical potential for the strongly interacting gas.« less

Fermions in Two Dimensions: Scattering and Many-Body Properties

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

Galea, Alexander; Zielinski, Tash; Gandolfi, Stefano

Ultracold atomic Fermi gases in two dimensions (2D) are an increasingly popular topic of research. The interaction strength between spin-up and spin-down particles in two-component Fermi gases can be tuned in experiments, allowing for a strongly interacting regime where the gas properties are yet to be fully understood. We have probed this regime for 2D Fermi gases by performing T = 0 ab initio diffusion Monte Carlo calculations. The many-body dynamics are largely dependent on the two-body interactions; therefore, we start with an in-depth look at scattering theory in 2D. We show the partial-wave expansion and its relation to themore » scattering length and effective range. Then, we discuss our numerical methods for determining these scattering parameters. Here, we close out this discussion by illustrating the details of bound states in 2D. Transitioning to the many-body system, we also use variationally optimized wave functions to calculate ground-state properties of the gas over a range of interaction strengths. We show results for the energy per particle and parametrize an equation of state. We then proceed to determine the chemical potential for the strongly interacting gas.« less

Scattering of Light by Colloidal Aluminosilicate Particles Produces the Unusual Sky-Blue Color of Río Celeste (Tenorio Volcano Complex, Costa Rica)

PubMed Central

Castellón, Erick; Martínez, María; Madrigal-Carballo, Sergio; Arias, María Laura; Vargas, William E.; Chavarría, Max

2013-01-01

Río Celeste (Sky-Blue River) in Tenorio National Park (Costa Rica), a river that derives from the confluence and mixing of two colorless streams—Río Buenavista (Buenavista River) and Quebrada Agria (Sour Creek)—is renowned in Costa Rica because it presents an atypical intense sky-blue color. Although various explanations have been proposed for this unusual hue of Río Celeste, no exhaustive tests have been undertaken; the reasons hence remain unclear. To understand this color phenomenon, we examined the physico-chemical properties of Río Celeste and of the two streams from which it is derived. Chemical analysis of those streams with ion-exchange chromatography (IC) and inductively coupled plasma atomic emission spectroscopy (ICP-OES) made us discard the hypothesis that the origin of the hue is due to colored chemical species. Our tests revealed that the origin of this coloration phenomenon is physical, due to suspended aluminosilicate particles (with diameters distributed around 566 nm according to a lognormal distribution) that produce Mie scattering. The color originates after mixing of two colorless streams because of the enlargement (by aggregation) of suspended aluminosilicate particles in the Río Buenavista stream due to a decrease of pH on mixing with the acidic Quebrada Agria. We postulate a chemical mechanism for this process, supported by experimental evidence of dynamic light scattering (DLS), zeta potential measurements, X-ray diffraction and scanning electron microscopy (SEM) with energy-dispersive spectra (EDS). Theoretical modeling of the Mie scattering yielded a strong coincidence between the observed color and the simulated one. PMID:24058661

The First Non-Dispersive High-Resolution Spectroscopy of an X-ray-bright Galaxy Cluster

NASA Astrophysics Data System (ADS)

Yamaguchi, Hiroya; Hitomi Collaboration

2018-06-01

The Hitomi X-ray Observatory was equipped with the Soft X-ray Spectrometer (SXS), an X-ray microcalorimeter that achieved an energy resolution of 5 eV (@0.5-10 keV) for extended objects. This offered an unprecedented benchmark of atomic modeling and database for hot collisional plasmas, revealing both successes and challenges in the current atomic codes that are widely used by the X-ray astronomy community. I will review the Hitomi observations of the brightest part of the Perseus Cluster, whose X-ray spectrum is dominated by thermal emission from the intra-cluster medium (ICM). The SXS successfully measured the turbulent velocities and metal abundances of the ICM, which radically altered our understanding of the dynamics and chemical enrichment in this object. At the same time, the high-resolution X-ray data led to significant improvement in the atomic models, such as AtomDB and SPEX -- I will briefly overview how this improvement was made. Nevertheless, there are still significant discrepancies among the public atomic models, causing systematic uncertainties in measurements of the temperature, abundance, and degree of the resonance scattering. Requirements for future improvements will be summarized in this context.

Partial Wave Dispersion Relations: Application to Electron-Atom Scattering

NASA Technical Reports Server (NTRS)

Temkin, A.; Drachman, Richard J.

1999-01-01

In this Letter we propose the use of partial wave dispersion relations (DR's) as the way of solving the long-standing problem of correctly incorporating exchange in a valid DR for electron-atom scattering. In particular a method is given for effectively calculating the contribution of the discontinuity and/or poles of the partial wave amplitude which occur in the negative E plane. The method is successfully tested in three cases: (i) the analytically solvable exponential potential, (ii) the Hartree potential, and (iii) the S-wave exchange approximation for electron-hydrogen scattering.

Determination of effective atomic number of biomedical samples using Gamma ray back-scattering

NASA Astrophysics Data System (ADS)

Singh, Inderjeet; Singh, Bhajan; Sandhu, B. S.; Sabharwal, Arvind D.

2018-05-01

The study of effective atomic number of biomedical sample has been carried out by using a non-destructive multiple back-scattering technique. Also radiation characterization method is used to compare the tissue equivalent material as human tissue. Response function of 3″ × 3″ NaI(Tl) scintillation detector is implemented on recorded pulse-height distribution to boost the counts under the photo-peak and help to reduce the uncertainty in the experimental result. Monte Carlo calculation for multiple back-scattered events supports the reported experimental work.

Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel

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

Costa, Romarly F. da; Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo; Oliveira, Eliane M. de

2015-03-14

We report theoretical and experimental total cross sections for electron scattering by phenol (C{sub 6}H{sub 5}OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the N{sub open}-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering amplitudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the numbermore » of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].« less

Electron scattering from gas phase cis-diamminedichloroplatinum(II): Quantum analysis of resonance dynamics

NASA Astrophysics Data System (ADS)

Carey, Ralph; Lucchese, Robert R.; Gianturco, F. A.

2013-05-01

We present scattering calculations of electron collisions with the platinum-containing compound cis-diamminedichloroplatinum (CDDP), commonly known as cisplatin, between 0.5 eV and 6 eV, and the corresponding isolated Pt atom from 0.1 eV to 10 eV. We find evidence of resonances in e--CDDP scattering, using an ab initio description of the target. We computed scattering matrix elements from equations incorporating exchange and polarization effects through the use of the static-exchange plus density functional correlation potential. Additionally, we made use of a purely local adiabatic model potential that allows Siegert eigenstates to be calculated, thereby allowing inspection of the possible resonant scattering wave functions. The total cross section for electron scattering from (5d10) 1S Pt displays a large magnitude, monotonic decay from the initial collision energies, with no apparent resonance scattering features in any scattering symmetry. By contrast, the e--CDDP scattering cross section shows a small feature near 3.8 eV, which results from a narrow, well localized resonance of b2 symmetry. These findings are then related to the possible electron-mediated mechanism of the action of CDDP on DNA replication as suggested by recent experiments.

Modified dipole-dipole interaction and dissipation in an atomic ensemble near surfaces

NASA Astrophysics Data System (ADS)

Jones, Ryan; Needham, Jemma A.; Lesanovsky, Igor; Intravaia, Francesco; Olmos, Beatriz

2018-05-01

We study how the radiative properties of a dense ensemble of atoms can be modified when they are placed near or between metallic or dielectric surfaces. If the average separation between the atoms is comparable or smaller than the wavelength of the scattered photons, the coupling to the radiation field induces long-range coherent interactions based on the interatomic exchange of virtual photons. Moreover, the incoherent scattering of photons back to the electromagnetic field is known to be a many-body process, characterized by the appearance of superradiant and subradiant emission modes. By changing the radiation field properties, in this case by considering a layered medium where the atoms are near metallic or dielectric surfaces, these scattering properties can be dramatically modified. We perform a detailed study of these effects, with focus on experimentally relevant parameter regimes. We finish with a specific application in the context of quantum information storage, where the presence of a nearby surface is shown to increase the storage time of an atomic excitation that is transported across a one-dimensional chain.

{sup 85}Rb tunable-interaction Bose-Einstein condensate machine

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

Altin, P. A.; Robins, N. P.; Doering, D.

We describe our experimental setup for creating stable Bose-Einstein condensates (BECs) of {sup 85}Rb with tunable interparticle interactions. We use sympathetic cooling with {sup 87}Rb in two stages, initially in a tight Ioffe-Pritchard magnetic trap and subsequently in a weak, large-volume, crossed optical dipole trap, using the 155 G Feshbach resonance to manipulate the elastic and inelastic scattering properties of the {sup 85}Rb atoms. Typical {sup 85}Rb condensates contain 4x10{sup 4} atoms with a scattering length of a=+200a{sub 0}. Many aspects of the design presented here could be adapted to other dual-species BEC machines, including those involving degenerate Fermi-Bose mixtures.more » Our minimalist apparatus is well suited to experiments on dual-species and spinor Rb condensates, and has several simplifications over the {sup 85}Rb BEC machine at JILA, which we discuss at the end of this article.« less

Structure of shock compressed model basaltic glass: Insights from O K-edge X-ray Raman scattering and high-resolution 27Al NMR spectroscopy

NASA Astrophysics Data System (ADS)

Lee, Sung Keun; Park, Sun Young; Kim, Hyo-Im; Tschauner, Oliver; Asimow, Paul; Bai, Ligang; Xiao, Yuming; Chow, Paul

2012-03-01

The detailed atomic structures of shock compressed basaltic glasses are not well understood. Here, we explore the structures of shock compressed silicate glass with a diopside-anorthite eutectic composition (Di64An36), a common Fe-free model basaltic composition, using oxygen K-edge X-ray Raman scattering and high- resolution 27Al solid-state NMR spectroscopy and report previously unknown details of shock-induced changes in the atomic configurations. A topologically driven densification of the Di64An36 glass is indicated by the increase in oxygen K-edge energy for the glass upon shock compression. The first experimental evidence of the increase in the fraction of highly coordinated Al in shock compressed glass is found in the 27Al NMR spectra. This unambiguous evidence of shock-induced changes in Al coordination environments provides atomistic insights into shock compression in basaltic glasses and allows us to microscopically constrain the magnitude of impact events or relevant processes involving natural basalts on Earth and planetary surfaces.

Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O' studied by neutron total scattering

NASA Astrophysics Data System (ADS)

Shoemaker, Daniel P.; Seshadri, Ram; Hector, Andrew L.; Llobet, Anna; Proffen, Thomas; Fennie, Craig J.

2010-04-01

The oxide pyrochlore Bi2Ti2O6O' is known to be associated with large displacements of Bi and O' atoms from their ideal crystallographic positions. Neutron total scattering, analyzed in both reciprocal and real space, is employed here to understand the nature of these displacements. Rietveld analysis and maximum entropy methods are used to produce an average picture of the structural nonideality. Local structure is modeled via large-box reverse Monte Carlo simulations constrained simultaneously by the Bragg profile and real-space pair distribution function. Direct visualization and statistical analyses of these models show the precise nature of the static Bi and O' displacements. Correlations between neighboring Bi displacements are analyzed using coordinates from the large-box simulations. The framework of continuous symmetry measures has been applied to distributions of O'Bi4 tetrahedra to examine deviations from ideality. Bi displacements from ideal positions appear correlated over local length scales. The results are consistent with the idea that these nonmagnetic lone-pair containing pyrochlore compounds can be regarded as highly structurally frustrated systems.

Signals of strong electronic correlation in ion scattering processes

NASA Astrophysics Data System (ADS)

Bonetto, F.; Gonzalez, C.; Goldberg, E. C.

2016-05-01

Previous measurements of neutral atom fractions for S r+ scattered by gold polycrystalline surfaces show a singular dependence with the target temperature. There is still not a theoretical model that can properly describe the magnitude and the temperature dependence of the neutralization probabilities found. Here, we applied a first-principles quantum-mechanical theoretical formalism to describe the time-dependent scattering process. Three different electronic correlation approaches consistent with the system analyzed are used: (i) the spinless approach, where two charge channels are considered (S r0 and S r+ ) and the spin degeneration is neglected; (ii) the infinite-U approach, with the same charge channels (S r0 and S r+ ) but considering the spin degeneration; and (iii) the finite-U approach, where the first ionization and second ionization energy levels are considered very, but finitely, separated. Neutral fraction magnitudes and temperature dependence are better described by the finite-U approach, indicating that e -correlation plays a significant role in charge-transfer processes. However, none of them is able to explain the nonmonotonous temperature dependence experimentally obtained. Here, we suggest that small changes in the surface work function introduced by the target heating, and possibly not detected by experimental standard methods, could be responsible for that singular behavior. Additionally, we apply the same theoretical model using the infinite-U approximation for the Mg-Au system, obtaining an excellent description of the experimental neutral fractions measured.

Multi-Group Formulation of the Temperature-Dependent Resonance Scattering Model and its Impact on Reactor Core Parameters

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

Ghrayeb, Shadi Z.; Ougouag, Abderrafi M.; Ouisloumen, Mohamed

2014-01-01

A multi-group formulation for the exact neutron elastic scattering kernel is developed. It incorporates the neutron up-scattering effects, stemming from lattice atoms thermal motion and accounts for it within the resulting effective nuclear cross-section data. The effects pertain essentially to resonant scattering off of heavy nuclei. The formulation, implemented into a standalone code, produces effective nuclear scattering data that are then supplied directly into the DRAGON lattice physics code where the effects on Doppler Reactivity and neutron flux are demonstrated. The correct accounting for the crystal lattice effects influences the estimated values for the probability of neutron absorption and scattering,more » which in turn affect the estimation of core reactivity and burnup characteristics. The results show an increase in values of Doppler temperature feedback coefficients up to -10% for UOX and MOX LWR fuels compared to the corresponding values derived using the traditional asymptotic elastic scattering kernel. This paper also summarizes the results done on this topic to date.« less

Observation of cooperative Mie scattering from an ultracold atomic cloud

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

Bender, H.; Stehle, C.; Slama, S.

Scattering of light at a distribution of scatterers is an intrinsically cooperative process, which means that the scattering rate and the angular distribution of the scattered light are essentially governed by bulk properties of the distribution, such as its size, shape, and density, although local disorder and density fluctuations may have an important impact on the cooperativity. Via measurements of the radiation pressure force exerted by a far-detuned laser beam on a very small and dense cloud of ultracold atoms, we are able to identify the respective roles of superradiant acceleration of the scattering rate and of Mie scattering inmore » the cooperative process. They lead, respectively, to a suppression or an enhancement of the radiation pressure force. We observe a maximum in the radiation pressure force as a function of the phase shift induced in the incident laser beam by the cloud's refractive index. The maximum marks the borderline of the validity of the Rayleigh-Debye-Gans approximation from a regime, where Mie scattering is more complex. Our observations thus help to clarify the intricate relationship between Rayleigh scattering of light at a coarse-grained ensemble of individual scatterers and Mie scattering at the bulk density distribution.« less

Measuring the leading-order hadronic contribution to the muon g-2 in the space-like region

NASA Astrophysics Data System (ADS)

Carloni Calame, Carlo M.

2017-04-01

A new experiment is proposed to measure the running of the electromagnetic coupling constant in the space-like region by scattering high-energy muons on atomic electrons of a low-Z target. The differential cross section of the elastic process μe → μe provides direct sensitivity to the leading-order hadronic contribution to the muon anomaly aμHLO. It is argued that by using the 150-GeV muon beam available at the CERN North Area, with an average rate of 1.3 × 107 muon/s, a statistical uncertainty of 0.3% can be achieved on aμHLO after two years of data taking. The direct measurement of aμHLO via μe scattering will provide an independent determination and consolidate the theoretical prediction for the muon g-2 in the Standard Model. It will allow therefore a firmer interpretation of the measurements of the future muon g-2 experiments at Fermilab and JPARC.

Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

NASA Astrophysics Data System (ADS)

Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

2016-06-01

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073-2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127-135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260-1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and atomic number (Z) reconstructions to a significant extent.

Thermal effects in light scattering from ultracold bosons in an optical lattice

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

Lakomy, Kazimierz; Idziaszek, Zbigniew; Trippenbach, Marek

2009-10-15

We study the scattering of a weak and far-detuned light from a system of ultracold bosons in one-dimensional and three-dimensional optical lattices. We show the connection between angular distributions of the scattered light and statistical properties of a Bose gas in a periodic potential. The angular patterns are determined by the Fourier transform of the second-order correlation function, and thus they can be used to retrieve information on particle number fluctuations and correlations. We consider superfluid and Mott-insulator phases of the Bose gas in a lattice and we analyze in detail how the scattering depends on the system dimensionality, temperature,more » and atom-atom interactions.« less

Asymmetric Flow-Field Flow Fractionation (AF4) of Aqueous C60 Aggregates with Dynamic Light Scattering Size and LC-MS

EPA Science Inventory

Current methods for the size determination of nanomaterials in aqueous suspension include dynamic or static light scattering and electron or atomic force microscopy techniques. Light scattering techniques are limited by poor resolution and the scattering intensity dependence on p...

Anomalous small-angle scattering as a way to solve the Babinet principle problem

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

Boiko, M. E., E-mail: m.e.boiko@mail.ioffe.ru; Sharkov, M. D.; Boiko, A. M.

2013-12-15

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Probing the microscopic corrugation of liquid surfaces with gas-liquid collisions

NASA Technical Reports Server (NTRS)

King, Mackenzie E.; Nathanson, Gilbert M.; Hanning-Lee, Mark A.; Minton, Timothy K.

1993-01-01

We have measured the directions and velocities of Ne, Ar, and Xe atoms scattering from perfluorinated ether and hydrocarbon liquids to probe the relationship between the microscopic roughness of liquid surfaces and gas-liquid collision dynamics. Impulsive energy transfer is governed by the angle of deflection: head-on encounters deposit more energy than grazing collisions. Many atoms scatter in the forward direction, particularly at glancing incidence. These results imply that the incoming atoms recoil locally from protruding C-H and C-F groups in hard spherelike collisions.

Anomalous small-angle scattering as a way to solve the Babinet principle problem

NASA Astrophysics Data System (ADS)

Boiko, M. E.; Sharkov, M. D.; Boiko, A. M.; Bobyl, A. V.

2013-12-01

X-ray absorption spectra (XAS) have been used to determine the absorption edges of atoms present in a sample under study. A series of small-angle X-ray scattering (SAXS) measurements using different monochromatic X-ray beams at different wavelengths near the absorption edges is performed to solve the Babinet principle problem. The sizes of clusters containing atoms determined by the method of XAS were defined in SAXS experiments. In contrast to differential X-ray porosimetry, anomalous SAXS makes it possible to determine sizes of clusters of different atomic compositions.

Understanding electron magnetic circular dichroism in a transition potential approach

NASA Astrophysics Data System (ADS)

Barthel, J.; Mayer, J.; Rusz, J.; Ho, P.-L.; Zhong, X. Y.; Lentzen, M.; Dunin-Borkowski, R. E.; Urban, K. W.; Brown, H. G.; Findlay, S. D.; Allen, L. J.

2018-04-01

This paper introduces an approach based on transition potentials for inelastic scattering to understand the underlying physics of electron magnetic circular dichroism (EMCD). The transition potentials are sufficiently localized to permit atomic-scale EMCD. Two-beam and three-beam systematic row cases are discussed in detail in terms of transition potentials for conventional transmission electron microscopy, and the basic symmetries which arise in the three-beam case are confirmed experimentally. Atomic-scale EMCD in scanning transmission electron microscopy (STEM), using both a standard STEM probe and vortex beams, is discussed.

The Nucleon Axial Form Factor and Staggered Lattice QCD

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

Meyer, Aaron Scott

The study of neutrino oscillation physics is a major research goal of the worldwide particle physics program over the upcoming decade. Many new experiments are being built to study the properties of neutrinos and to answer questions about the phenomenon of neutrino oscillation. These experiments need precise theoretical cross sections in order to access fundamental neutrino properties. Neutrino oscillation experiments often use large atomic nuclei as scattering targets, which are challenging for theorists to model. Nuclear models rely on free-nucleon amplitudes as inputs. These amplitudes are constrained by scattering experiments with large nuclear targets that rely on the very samemore » nuclear models. The work in this dissertation is the rst step of a new initiative to isolate and compute elementary amplitudes with theoretical calculations to support the neutrino oscillation experimental program. Here, the eort focuses on computing the axial form factor, which is the largest contributor of systematic error in the primary signal measurement process for neutrino oscillation studies, quasielastic scattering. Two approaches are taken. First, neutrino scattering data on a deuterium target are reanalyzed with a model-independent parametrization of the axial form factor to quantify the present uncertainty in the free-nucleon amplitudes. The uncertainties on the free-nucleon cross section are found to be underestimated by about an order of magnitude compared to the ubiquitous dipole model parametrization. The second approach uses lattice QCD to perform a rst-principles computation of the nucleon axial form factor. The Highly Improved Staggered Quark (HISQ) action is employed for both valence and sea quarks. The results presented in this dissertation are computed at physical pion mass for one lattice spacing. This work presents a computation of the axial form factor at zero momentum transfer, and forms the basis for a computation of the axial form factor momentum dependence with an extrapolation to the continuum limit and a full systematic error budget.« less

Interpretation of satellite airglow observations during the March 22, 1979, magnetic storm, using the coupled ionosphere-thermosphere model developed at University College, London

NASA Technical Reports Server (NTRS)

Parish, H. F.; Gladstone, G. R.; Chakrabarti, S.

1994-01-01

The University of California, Berkeley, extreme ultraviolet spectrometer aboard the U.S. Air Force STP 78-1 satellite measured emission features in the Earth's dayglow due to neutral and ionized species in the atmosphere, in the 35 to 140-nm range. The spectrometer was operating between March 1979 and March 1980, including the period of the magnetic storm on March 22, 1979. Some of these measurements are interpreted using the predictions of the three-dimensional time-dependent coupled ionosphere-thermosphere model developed at University College, London. The observations show a reduction in the atomic oxygen 130.4-nm airglow emission at high northern latitudes following the storm. Model simulations show that this reduction in 130.4-nm emission is associated with an increase in the O2/O ratio. Analysis of model results using electron transport and radiative transport codes show that the brightness of 130.4-nm emission at high latitudes due to resonantly scattered sunlight is approximately twice that due to photoelectron impact excitation. However, the observed decrease in the brightness at high northern latitudes is mainly due to a change in the photoelectron impact source, which contributes approximately 75% of the total, as well as its multiple scattering component; for the photoelectron impact source at 70 deg latitude and 200 km altitude, the reduction in multiple scattering is 1.5 times greater than the reduction in the initial excitation. The reduction in the airglow emission is visible only in the norther n hemisphere because the south pole was not sunlit over the storm period. The comparison of model results with observations suggests that 130.4-nm emission may be useful as a tracer for global changes in the concentration of atomic energy.

Energetic ion, atom, and molecule reactions and excitation in low-current H2 discharges: H(alpha) Doppler profiles.

PubMed

Petrović, Z Lj; Phelps, A V

2009-12-01

Absolute spectral emissivities for Doppler broadened H(alpha) profiles are measured and compared with predictions of energetic hydrogen ion, atom, and molecule behavior in low-current electrical discharges in H2 at very high electric field E to gas density N ratios E/N and low values of Nd , where d is the parallel-plate electrode separation. These observations reflect the energy and angular distributions for the excited atoms and quantitatively test features of multiple-scattering kinetic models in weakly ionized hydrogen in the presence of an electric field that are not tested by the spatial distributions of H(alpha) emission. Absolute spectral intensities agree well with predictions. Asymmetries in Doppler profiles observed parallel to the electric field at 4

Stimulated Rayleigh-Bragg scattering in two-photon absorbing media

NASA Astrophysics Data System (ADS)

He, Guang S.; Lu, Changgui; Zheng, Qingdong; Prasad, Paras N.; Zerom, Petros; Boyd, Robert W.; Samoc, Marek

2005-06-01

The origin and mechanism of backward stimulated Rayleigh scattering in two-photon absorbing media are studied theoretically and experimentally. This type of stimulated scattering has the unusual features of no frequency shift and low pump threshold requirement compared to all other known stimulated scattering effects. This frequency-unshifted stimulated Rayleigh scattering effect can be well explained by a two-photon-excitation-enhanced Bragg grating reflection model. The reflection of the forward pump beam from this stationary Bragg grating may substantially enhance the backward Rayleigh scattering beam, providing a positive feedback mechanism without causing any frequency shift. A two-counterpropagating-beam-formed grating experiment in a two-photon absorbing dye solution is conducted. The measured dynamic behavior of Bragg grating formation and reflectivity properties are basically consistent with the predictions from the proposed model.

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

Paziresh, M.; Kingston, A. M., E-mail: andrew.kingston@anu.edu.au; Latham, S. J.

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski,more » Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073–2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127–135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260–1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and atomic number (Z) reconstructions to a significant extent.« less

Photoelectron angular distribution from free SiO2 nanoparticles as a probe of elastic electron scattering.

PubMed

Antonsson, E; Langer, B; Halfpap, I; Gottwald, J; Rühl, E

2017-06-28

In order to gain quantitative information on the surface composition of nanoparticles from X-ray photoelectron spectroscopy, a detailed understanding of photoelectron transport phenomena in these samples is needed. Theoretical results on the elastic and inelastic scattering have been reported, but a rigorous experimental verification is lacking. We report in this work on the photoelectron angular distribution from free SiO 2 nanoparticles (d = 122 ± 9 nm) after ionization by soft X-rays above the Si 2p and O 1s absorption edges, which gives insight into the relative importance of elastic and inelastic scattering channels in the sample particles. The photoelectron angular anisotropy is found to be lower for photoemission from SiO 2 nanoparticles than that expected from the theoretical values for the isolated Si and O atoms in the photoelectron kinetic energy range 20-380 eV. The reduced angular anisotropy is explained by elastic scattering of the outgoing photoelectrons from neighboring atoms, smearing out the atomic distribution. Photoelectron angular distributions yield detailed information on photoelectron elastic scattering processes allowing for a quantification of the number of elastic scattering events the photoelectrons have undergone prior to leaving the sample. The interpretation of the experimental photoelectron angular distributions is complemented by Monte Carlo simulations, which take inelastic and elastic photoelectron scattering into account using theoretical values for the scattering cross sections. The results of the simulations reproduce the experimental photoelectron angular distributions and provide further support for the assignment that elastic and inelastic electron scattering processes need to be considered.