Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

Cluster shell model: I. Structure of 9Be, 9B

NASA Astrophysics Data System (ADS)

Della Rocca, V.; Iachello, F.

2018-05-01

We calculate energy spectra, electromagnetic transition rates, longitudinal and transverse electron scattering form factors and log ft values for beta decay in 9Be, 9B, within the framework of a cluster shell model. By comparing with experimental data, we find strong evidence for the structure of these nuclei to be two α-particles in a dumbbell configuration with Z2 symmetry, plus an additional nucleon.

The excited spin-triplet state of a charged exciton in quantum dots.

PubMed

Molas, M R; Nicolet, A A L; Piętka, B; Babiński, A; Potemski, M

2016-09-14

We report on spectroscopic studies of resonances related to ladder of states of a charged exciton in single GaAlAs/AlAs quantum dot structures. Polarization-resolved photoluminescence, photoluminescence excitation and photon-correlation measurements were performed at low (T  =  4.2 K) temperature also in magnetic field applied in Faraday configuration. The investigated resonances are assigned to three different configurations of a positively charged exciton. Together with a singlet ground state and a conventional triplet state (involving an electron from the ground state electronic s-shell), an excited triplet state, which involved an electron from the excited electronic p-shell was identified in single dots. The appearance of an emission line related to the latter complex is due to a partially suppressed electron relaxation in the investigated dots. An analysis of this emission line allows us to scrupulously determine properties of the excited triplet state and compare them with those of the conventional triplet state. Both triplets exhibit similar patterns of anisotropic fine structure and Zeeman splitting, however their amplitudes significantly differ for those two states. Presented results emphasize the role of the symmetry of the electronic state on the properties of the triplet states of two holes  +  electron excitonic complex.

Transport and spatial energy deposition of relativistic electrons in copper-doped fast ignition plasmas

DOE PAGES

Jarrott, L. C.; McGuffey, C.; Beg, F. N.; ...

2017-10-24

Fast electron transport and spatial energy deposition are investigated in integrated cone-guided Fast Ignition experiments by measuring fast electron induced copper K-shell emission using a copper tracer added to deuterated plastic shells with a geometrically reentrant gold cone. Experiments were carried out at the Laboratory for Laser Energetics on the OMEGA/OMEGA-EP Laser where the plastic shells were imploded using 54 of the 60 OMEGA60 beams (3ω, 20 kJ), while the high intensity OMEGA-EP (BL2) beam (1 ω, 10 ps, 500 J, I peak > 10 19 W/cm 2) was focused onto the inner cone tip. Here, a retrograde analysis usingmore » the hybrid-PIC electron transport code, ZUMA, is performed to examine the sensitivity of the copper Kα spatial profile on the laser-produced fast electrons, facilitating the optimization of new target point designs and laser configurations to improve the compressed core areal density by a factor of 4 and the fast electron energy coupling by a factor of 3.5.« less

Structural fluctuation governed dynamic diradical character in pentacene.

PubMed

Yang, Hongfang; Chen, Mengzhen; Song, Xinyu; Bu, Yuxiang

2015-06-07

We unravel intriguing dynamical diradical behavior governed by structural fluctuation in pentacene using ab initio molecular dynamics simulation. In contrast to static equilibrium configuration of pentacene with a closed-shell ground state without diradical character, due to structural fluctuation, some of its dynamical snapshot configurations exhibit an open-shell broken-symmetry singlet ground state with diradical character, and such diradical character presents irregular pulsing behavior in time evolution. Not all structural changes can lead to diradical character, only those involving the shortening of cross-linking C-C bonds and variations of the C-C bonds in polyacetylene chains are the main contributors. This scenario about diradicalization is distinctly different from that in long acenes. The essence is that structural distortion cooperatively raises the HOMO and lowers the LUMO, efficiently reducing the HOMO-LUMO and singlet-triplet energy gaps, which facilitate the formation of a broken-symmetry open-shell singlet state. The irregular pulsing behavior originates from the mixing of normal vibrations in pentacene. This fascinating behavior suggests the potential application of pentacene as a suitable building block in the design of new electronic devices due to its magnetism-controllability through energy induction. This work provides new insight into inherent electronic property fluctuation in acenes.

Atomistic tight-binding theory of excitonic splitting energies in CdX(X = Se, S and Te)/ZnS core/shell nanocrystals

NASA Astrophysics Data System (ADS)

Sukkabot, Worasak; Pinsook, Udomsilp

2017-01-01

Using the atomistic tight-binding theory (TB) and a configuration interaction description (CI), we numerically compute the excitonic splitting of CdX(X = Se, S and Te)/ZnS core/shell nanocrystals with the objective to explain how types of the core materials and growth shell thickness can provide the detailed manipulation of the dark-dark (DD), dark-bright (DB) and bright-bright (BB) excitonic splitting, beneficial for the active application of quantum information. To analyze the splitting of the excitonic states, the optical band gaps, ground-state wave function overlaps and atomistic electron-hole interactions tend to be numerically demonstrated. Based on the atomistic computations, the single-particle and excitonic gaps are mainly reduced with the increasing ZnS shell thickness owing to the quantum confinement. In the range of the higher to lower energies, the order of the single-particle gaps is CdSe/ZnS, CdS/ZnS and CdTe/ZnS core/shell nanocrystals, while one of the excitonic gaps is CdS/ZnS, CdSe/ZnS and CdTe/ZnS core/shell nanocrystals because of the atomistic electron-hole interaction. The strongest electron-hole interactions are mainly observed in CdSe/ZnS core/shell nanocrystals. In addition, the computational results underline that the energies of the dark-dark (DD), dark-bright (DB) and bright-bright (BB) excitonic splitting are generally reduced with the increasing ZnS growth shell thickness as described by the trend of the electron-hole exchange interaction. The high-to-low splitting of the excitonic states is demonstrated in CdSe/ZnS, CdTe/ZnS and CdS/ZnS core/shell nanocrystals because of the fashion in the electron-hole exchange interaction and overlaps of the electron-hole wave functions. As the resulting calculations, it is expected that CdS/ZnS core/shell nanocrystals are the best candidates to be the source of entangled photons. Finally, the comprehensive information on the excitonic splitting can enable the use of suitable core/shell nanocrystals for the entangled photons in the application of quantum information.

Efficient geometry optimization by Hellmann-Feynman forces with the anti-Hermitian contracted Schrödinger equation

NASA Astrophysics Data System (ADS)

Foley, Jonathan J.; Mazziotti, David A.

2010-10-01

An efficient method for geometry optimization based on solving the anti-Hermitian contracted Schrödinger equation (ACSE) is presented. We formulate a reduced version of the Hellmann-Feynman theorem (HFT) in terms of the two-electron reduced Hamiltonian operator and the two-electron reduced density matrix (2-RDM). The HFT offers a considerable reduction in computational cost over methods which rely on numerical derivatives. While previous geometry optimizations with numerical gradients required 2M evaluations of the ACSE where M is the number of nuclear degrees of freedom, the HFT requires only a single ACSE calculation of the 2-RDM per gradient. Synthesizing geometry optimization techniques with recent extensions of the ACSE theory to arbitrary electronic and spin states provides an important suite of tools for accurately determining equilibrium and transition-state structures of ground- and excited-state molecules in closed- and open-shell configurations. The ability of the ACSE to balance single- and multi-reference correlation is particularly advantageous in the determination of excited-state geometries where the electronic configurations differ greatly from the ground-state reference. Applications are made to closed-shell molecules N2, CO, H2O, the open-shell molecules B2 and CH, and the excited state molecules N2, B2, and BH. We also study the HCN ↔ HNC isomerization and the geometry optimization of hydroxyurea, a molecule which has a significant role in the treatment of sickle-cell anaemia.

Detailed Investigation of Core-Shell Precipitates in a Cu-Containing High Entropy Alloy

NASA Astrophysics Data System (ADS)

Alam, T.; Gwalani, B.; Viswanathan, G.; Fraser, H.; Banerjee, R.

2018-05-01

Due to the competing influences of configurational entropy and enthalpy of mixing, in recent years, secondary (including intermetallic) phases have been reported in many high entropy alloy (HEA) systems. These secondary phases offer great potential in terms of strengthening the HEA beyond the solid solution strengthening effects, and as such are of great interest in regards to alloy design for engineering applications. The present research investigates novel nano-scale core-shell precipitates forming within the disordered bcc matrix phase of an Al2CrCuFeNi2 HEA, utilizing complementary high-resolution microscopy techniques of atom probe tomography (APT) and transmission electron microscopy (TEM). The size, morphology, and local chemistry of these core-shell precipitates was measured by APT, and the composition was further corroborated by high-resolution scanning transmission electron microscopy-energy dispersive spectroscopy in an aberration-corrected TEM. Furthermore, high-resolution TEM imaging of the core-shell structure indicates that the Cu-rich core exhibits a bcc crystal structure.

Core excitation effects on oscillator strengths for transitions in four electron atomic systems

NASA Astrophysics Data System (ADS)

Chang, T. N.; Luo, Yuxiang

2007-06-01

By including explicitly the electronic configurations with two and three simultaneously excited electronic orbital, we have extended the BSCI (B-spline based configuration interaction) method [1] to estimate directly the effect of inner shell core excitation to oscillator strengths for transitions in four-electron atomic systems. We will present explicitly the change in oscillator strengths due to core excitations, especially for transitions involving doubly excited states and those with very small oscillator strengths. The length and velocity results are typically in agreement better than 1% or less. [1] Tu-nan Chang, in Many-body Theory of Atomic Structure and Photoionization, edited by T. N. Chang (World Scientific, Singapore, 1993), p. 213-47; and T. N. Chang and T. K. Fang, Elsevier Radiation Physics and Chemistry 70, 173-190 (2004).

Shell structures of assemblies of equicharged particles subject to radial power-law confining potentials.

PubMed

Cioslowski, Jerzy

2010-12-21

Constituting the simplest generalization of spherical Coulomb crystals, assemblies of N equicharged particles confined by radial potentials proportional to the λth power of distance are amenable to rigorous analysis within the recently introduced shell model. Thanks to the power scaling of the confining potential and the resulting pruning property of the shell configurations (i.e., the lists of shell occupancies), the shell-model estimates of the energies and the mean radii of such assemblies at equilibrium geometries follow simple recursive formulas. The formulas greatly facilitate derivations of the first two leading terms in the large-N asymptotics of these estimates, which are given by power series in ξ(4/3) N(-2/3), where -(ξ/2) n(3/2) is the leading angular-correlation correction to the minimum energy of n electrons on the surface of a sphere with a unit radius (the solution of the Thomson problem). Although the scaled occupancies of the outermost shells conform to a universal scaling law, the actual filling of the shells tends to follow rather irregular patterns that vary strongly with λ. However, the number of shells K(N) for a given N decreases in general upon an increase in the power-law exponent, which is due to the (λ + 1)(2) ξ(2) dependence of shell capacities that roughly measure the maximum numbers of particles sustainable within individual shells. Several types of configuration transitions (i.e., the changes in the number of shells upon addition of one particle) are observed in the crystals with up to 10,000 particles and integer values of λ between 1 and 10, but the rule |K(N + 1)-K(N)| ≤ 1 is found to be strictly obeyed.

Morphology and electronic structure of the oxide shell on the surface of iron nanoparticles.

PubMed

Wang, Chongmin; Baer, Donald R; Amonette, James E; Engelhard, Mark H; Antony, Jiji; Qiang, You

2009-07-01

An iron (Fe) nanoparticle exposed to air at room temperature will be instantly covered by an oxide shell that is typically approximately 3 nm thick. The nature of this native oxide shell, in combination with the underlying Fe(0) core, determines the physical and chemical behavior of the core-shell nanoparticle. One of the challenges of characterizing core-shell nanoparticles is determining the structure of the oxide shell, that is, whether it is FeO, Fe(3)O(4), gamma-Fe(2)O(3), alpha-Fe(2)O(3), or something else. The results of prior characterization efforts, which have mostly used X-ray diffraction and spectroscopy, electron diffraction, and transmission electron microscopic imaging, have been framed in terms of one of the known Fe-oxide structures, although it is not necessarily true that the thin layer of Fe oxide is a known Fe oxide. In this Article, we probe the structure of the oxide shell on Fe nanoparticles using electron energy loss spectroscopy (EELS) at the oxygen (O) K-edge with a spatial resolution of several nanometers (i.e., less than that of an individual particle). We studied two types of representative particles: small particles that are fully oxidized (no Fe(0) core) and larger core-shell particles that possess an Fe core. We found that O K-edge spectra collected for the oxide shell in nanoparticles show distinct differences from those of known Fe oxides. Typically, the prepeak of the spectra collected on both the core-shell and the fully oxidized particles is weaker than that collected on standard Fe(3)O(4). Given the fact that the origin of this prepeak corresponds to the transition of the O 1s electron to the unoccupied state of O 2p hybridized with Fe 3d, a weak pre-edge peak indicates a combination of the following four factors: a higher degree of occupancy of the Fe 3d orbital; a longer Fe-O bond length; a decreased covalency of the Fe-O bond; and a measure of cation vacancies. These results suggest that the coordination configuration in the oxide shell on Fe nanoparticles is defective as compared to that of their bulk counterparts. Implications of these defective structural characteristics on the properties of core-shell structured iron nanoparticles are discussed.

A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

PubMed

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.

Kinetic trapping through coalescence and the formation of patterned Ag-Cu nanoparticles

NASA Astrophysics Data System (ADS)

Grammatikopoulos, Panagiotis; Kioseoglou, Joseph; Galea, Antony; Vernieres, Jerome; Benelmekki, Maria; Diaz, Rosa E.; Sowwan, Mukhles

2016-05-01

In recent years, due to its inherent flexibility, magnetron-sputtering has been widely used to synthesise bi-metallic nanoparticles (NPs) via subsequent inert-gas cooling and gas-phase condensation of the sputtered atomic vapour. Utilising two separate sputter targets allows for good control over composition. Simultaneously, it involves fast kinetics and non-equilibrium processes, which can trap the nascent NPs into metastable configurations. In this study, we observed such configurations in immiscible, bi-metallic Ag-Cu NPs by scanning transmission electron microscopy (S/TEM) and electron energy-loss spectroscopy (EELS), and noticed a marked difference in the shape of NPs belonging to Ag- and Cu-rich samples. We explained the formation of Janus or Ag@Cu core/shell metastable structures on the grounds of in-flight mixed NP coalescence. We utilised molecular dynamics (MD) and Monte Carlo (MC) computer simulations to demonstrate that such configurations cannot occur as a result of nanoalloy segregation. Instead, sintering at relatively low temperatures can give rise to metastable structures, which eventually can be stabilised by subsequent quenching. Furthermore, we compared the heteroepitaxial diffusivities along various surfaces of both Ag and Cu NPs, and emphasised the differences between the sintering mechanisms of Ag- and Cu-rich NP compositions: small Cu NPs deform as coherent objects on large Ag NPs, whereas small Ag NPs dissolve into large Cu NPs, with their atoms diffusing along specific directions. Taking advantage of this observation, we propose controlled NP coalescence as a method to engineer mixed NPs of a unique, patterned core@partial-shell structure, which we refer to as a ``glass-float'' (ukidama) structure.In recent years, due to its inherent flexibility, magnetron-sputtering has been widely used to synthesise bi-metallic nanoparticles (NPs) via subsequent inert-gas cooling and gas-phase condensation of the sputtered atomic vapour. Utilising two separate sputter targets allows for good control over composition. Simultaneously, it involves fast kinetics and non-equilibrium processes, which can trap the nascent NPs into metastable configurations. In this study, we observed such configurations in immiscible, bi-metallic Ag-Cu NPs by scanning transmission electron microscopy (S/TEM) and electron energy-loss spectroscopy (EELS), and noticed a marked difference in the shape of NPs belonging to Ag- and Cu-rich samples. We explained the formation of Janus or Ag@Cu core/shell metastable structures on the grounds of in-flight mixed NP coalescence. We utilised molecular dynamics (MD) and Monte Carlo (MC) computer simulations to demonstrate that such configurations cannot occur as a result of nanoalloy segregation. Instead, sintering at relatively low temperatures can give rise to metastable structures, which eventually can be stabilised by subsequent quenching. Furthermore, we compared the heteroepitaxial diffusivities along various surfaces of both Ag and Cu NPs, and emphasised the differences between the sintering mechanisms of Ag- and Cu-rich NP compositions: small Cu NPs deform as coherent objects on large Ag NPs, whereas small Ag NPs dissolve into large Cu NPs, with their atoms diffusing along specific directions. Taking advantage of this observation, we propose controlled NP coalescence as a method to engineer mixed NPs of a unique, patterned core@partial-shell structure, which we refer to as a ``glass-float'' (ukidama) structure. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08256k

Waltzing route toward double-helix formation in cholesteric shells

NASA Astrophysics Data System (ADS)

Darmon, Alexandre; Benzaquen, Michael; Seč, David; Čopar, Simon; Dauchot, Olivier; Lopez-Leon, Teresa

2016-08-01

Liquid crystals, when confined to a spherical shell, offer fascinating possibilities for producing artificial mesoscopic atoms, which could then self-assemble into materials structured at a nanoscale, such as photonic crystals or metamaterials. The spherical curvature of the shell imposes topological constraints in the molecular ordering of the liquid crystal, resulting in the formation of defects. Controlling the number of defects, that is, the shell valency, and their positions, is a key success factor for the realization of those materials. Liquid crystals with helical cholesteric order offer a promising, yet unexplored way of controlling the shell defect configuration. In this paper, we study cholesteric shells with monovalent and bivalent defect configurations. By bringing together experiments and numerical simulations, we show that the defects appearing in these two configurations have a complex inner structure, as recently reported for simulated droplets. Bivalent shells possess two highly structured defects, which are composed of a number of smaller defect rings that pile up through the shell. Monovalent shells have a single radial defect, which is composed of two nonsingular defect lines that wind around each other in a double-helix structure. The stability of the bivalent configuration against the monovalent one is controlled by c = h/p, where h is the shell thickness and p the cholesteric helical pitch. By playing with the shell geometry, we can trigger the transition between the two configurations. This transition involves a fascinating waltz dynamics, where the two defects come closer while turning around each other.

Polar-direct-drive experiments on the National Ignition Facility

DOE PAGES

Hohenberger, M.; Radha, P. B.; Myatt, J. F.; ...

2015-05-11

To support direct-drive inertial confinement fusion experiments at the National Ignition Facility (NIF) [G. H. Miller, E. I. Moses, and C. R. Wuest, Opt. Eng. 43, 2841 (2004)] in its indirect-drive beam configuration, the polar-direct-drive (PDD) concept [S. Skupsky et al., Phys. Plasmas 11, 2763 (2004)] has been proposed. Ignition in PDD geometry requires direct-drive–specific beam smoothing, phase plates, and repointing the NIF beams toward the equator to ensure symmetric target irradiation. First experiments to study the energetics and preheat in PDD implosions at the NIF have been performed. These experiments utilize the NIF in its current configuration, including beammore » geometry, phase plates, and beam smoothing. Room-temperature, 2.2-mm-diam plastic shells filled with D₂ gas were imploded with total drive energies ranging from ~500 to 750 kJ with peak powers of 120 to 180 TW and peak on-target irradiances at the initial target radius from 8 10¹⁴ to 1.2 10¹⁵W/cm². Results from these initial experiments are presented, including measurements of shell trajectory, implosion symmetry, and the level of hot-electron preheat in plastic and Si ablators. Experiments are simulated with the 2-D hydrodynamics code DRACO including a full 3-D ray-trace to model oblique beams, and models for nonlocal electron transport and cross-beam energy transport (CBET). These simulations indicate that CBET affects the shell symmetry and leads to a loss of energy imparted onto the shell, consistent with the experimental data.« less

Monte Carlo simulations of nematic and chiral nematic shells

NASA Astrophysics Data System (ADS)

Wand, Charlie R.; Bates, Martin A.

2015-01-01

We present a systematic Monte Carlo simulation study of thin nematic and cholesteric shells with planar anchoring using an off-lattice model. The results obtained using the simple model correspond with previously published results for lattice-based systems, with the number, type, and position of defects observed dependent on the shell thickness with four half-strength defects in a tetrahedral arrangement found in very thin shells and a pair of defects in a bipolar (boojum) configuration observed in thicker shells. A third intermediate defect configuration is occasionally observed for intermediate thickness shells, which is stabilized in noncentrosymmetric shells of nonuniform thickness. Chiral nematic (cholesteric) shells are investigated by including a chiral term in the potential. Decreasing the pitch of the chiral nematic leads to a twisted bipolar (chiral boojum) configuration with the director twist increasing from the inner to the outer surface.

Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

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

Chen, Lin X.; Shelby, Megan L.; Lestrange, Patrick J.

2016-01-01

This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(II) tetramesitylporphyrin (NiTMP) were successfully measured for optically excited state at a timescale from 100 fs to 50 ps, providing insight into its sub-ps electronic and structural relaxation processes. Importantly, a transient reduced state Ni(I) (π, 3dx2-y2) electronic state is captured through the interpretation of a short-lived excited state absorption on the low-energy shoulder of the edge, which is aidedmore » by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of electronic configuration on specific metal orbital energies. A strong influence of the valence orbital occupation on the inner shell orbital energies indicates that one should not use the transition energy from 1s to other orbitals to draw conclusions about the d-orbital energies. For photocatalysis, a transient electronic configuration could influence d-orbital energies up to a few eV and any attempt to steer the reaction pathway should account for this to ensure that external energies can be used optimally in driving desirable processes. NiTMP structural evolution and the influence of the porphyrin macrocycle conformation on relaxation kinetics can be likewise inferred from this study.« less

Approximate Theoretical Model for the Five Electronic States (Ω = 5/2, 3/2, 3/2, 1/2, 1/2) Arising from the Ground 3d9 Configuration in Nickel Halide Molecules and for Rotational Levels of the Two Ω = 1/2 States in that Manifold

NASA Astrophysics Data System (ADS)

Cheung, Allan S.-C.

2011-06-01

An effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators has been set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni+X-, with an electronic 3d9 configuration plus closed shells on the Ni+ moiety and a closed shell configuration on the X&- moiety. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the three crystal field parameters C0, C2, C4 and the spin-orbit coupling constant A. Following this, the usual effective Hamiltonian B(J-L-S)^2 for a rotating diatomic molecule is used to derive expressions for the unusually large Ω-type doubling parameter p in the two Ω = 1/2 states in the 3d9 manifold. These expressions show (for certain sign conventions) that the sum of the two p values should be -2B, but that their difference can vary between -10B and +10B. The theoretical magnitudes for p are in good agreement with the two observed p values for both NiF and NiCl, but the signs are not. The experimental signs can be brought into agreement with the theoretical signs by a fairly massive change in +/- parity assignments in the NiF and NiCl literature. The last part of the talk will focus on the theoretical and experimental implications of these parity changes.

Advanced Structural and Inflatable Hybrid Spacecraft Module

NASA Technical Reports Server (NTRS)

Schneider, William C. (Inventor); delaFuente, Horacio M. (Inventor); Edeen, Gregg A. (Inventor); Kennedy, Kriss J. (Inventor); Lester, James D. (Inventor); Gupta, Shalini (Inventor); Hess, Linda F. (Inventor); Lin, Chin H. (Inventor); Malecki, Richard H. (Inventor); Raboin, Jasen L. (Inventor)

2001-01-01

An inflatable module comprising a structural core and an inflatable shell, wherein the inflatable shell is sealingly attached to the structural core. In its launch configuration, the wall thickness of the inflatable shell is collapsed by vacuum. Also in this configuration, the inflatable shell is collapsed and efficiently folded around the structural core. Upon deployment, the wall thickness of the inflatable shell is inflated; whereby the inflatable shell itself, is thereby inflated around the structural core, defining therein a large enclosed volume. A plurality of removable shelves are arranged interior to the structural core in the launch configuration. The structural core also includes at least one longeron that, in conjunction with the shelves, primarily constitute the rigid, strong, and lightweight load-bearing structure of the module during launch. The removable shelves are detachable from their arrangement in the launch configuration so that, when the module is in its deployed configuration and launch loads no longer exist, the shelves can be rearranged to provide a module interior arrangement suitable for human habitation and work. In the preferred embodiment, to provide efficiency in structural load paths and attachments, the shape of the inflatable shell is a cylinder with semi-toroidal ends.

Inflatable Vessel and Method

NASA Technical Reports Server (NTRS)

Raboin, Jasen L. (Inventor); Valle, Gerard D. (Inventor); Edeen, Gregg A. (Inventor); delaFuente, Horacio M. (Inventor); Schneider, William C. (Inventor); Spexarth, Gary R. (Inventor); Pandya, Shalini Gupta (Inventor); Johnson, Christopher J. (Inventor)

2003-01-01

An inflatable module comprising a structural core and an inflatable shell, wherein the inflatable shell is sealingly attached to the structural core. In its launch or pre-deployed configuration, the wall thickness of the inflatable shell is collapsed by vacuum. Also in this configuration, the inflatable shell is collapsed and efficiently folded around the structural core. Upon deployment, the wall thickness of the inflatable shell is inflated; whereby the inflatable shell itself, is thereby inflated around the structural core, defining therein a large enclosed volume. A plurality of removable shelves are arranged interior to the structural core in the launch configuration. The structural core also includes at least one longeron that, in conjunction with the shelves, primarily constitute the rigid, strong, and lightweight load-bearing structure of the module during launch. The removable shelves are detachable from their arrangement in the launch configuration so that, when the module is in its deployed configuration and launch loads no longer exist, the shelves can be rearranged to provide a module interior arrangement suitable for human habitation and work. In the preferred embodiment, to provide efficiency in structural load paths and attachments, the shape of the inflatable shell is a cylinder with semi-toroidal ends.

A Theoretical Investigation of the Infrared Spectroscopic Properties of Closed-Shell Polycyclic Aromatic Hydrocarbon Cations

NASA Technical Reports Server (NTRS)

Hudgins, Douglas M.; Bauschlicher, Charles W., Jr.; Allamandola, Louis J.; DeVincenzi, Donald L. (Technical Monitor)

2000-01-01

Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of PAH cations which explore both size and electronic structure effects on the infrared spectroscopic of these species. The sample extends the size range of PAH species considered to more than 50 carbon atoms and includes several representatives from each of two heretofore unexplored categories of PAH cations: (1) fully benzenoid PAH cations whose carbon skeleton is composed of an odd number of carbon atoms and (2) protonated PAH cations. Unlike the radical electronic structures of the PAH cations that have been the subject of previous theoretical and experimental work, the species in these two classes have a closed-shell electronic configuration. The calculated spectra of circumcoronene, C54H18, in both neutral and (radical) cationic form are also reported and compared to those of the other species. Closed-shell species are inherently less reactive than radical (or open-shell) cations and are known to play a role in combustion chemistry. Since interstellar PAHs are typically exposed to abundant atomic hydrogen and are thought to originate under pseudo-combustion conditions in carbon-rich circumstellar shells, such species may represent an important component of the interstellar PAH population. Furthermore, species larger than 50 carbon atoms are more representative of the size of the typical interstellar PAH. Overall, as has been the case for previous studies of PAH radical cations, the general pattern of band positions and intensities are consistent with that of the interstellar infrared emission spectrum. In addition, the spectra of closed-shell and open-shell cations are found to converge with increasing molecular size and are found to be relatively similar for species containing about 50 carbon atoms.

Structural and thermodynamic properties of the Cm III ion solvated by water and methanol

DOE PAGES

Kelley, Morgan P.; Yang, Ping; Clark, Sue B.; ...

2016-04-27

The geometric and electronic structures of the 9-coordinate Cm 3+ ion solvated with both water and methanol are systematically investigated in the gas phase at each possible solvent-shell composition and configuration using density functional theory and second-order Møller–Plesset perturbation theory. Ab initio molecular dynamics simulations are employed to assess the effects of second and third solvent shells on the gas-phase structure. The ion–solvent dissociation energy for methanol is greater than that of water, potentially because of increased charge donation to the ion made possible by the electron-rich methyl group. Further, the ion–solvent dissociation energy and the ion–solvent distance are shownmore » to be dependent on the solvent-shell composition. Furthermore, this has implications for solvent exchange, which is generally the rate-limiting step in complexation reactions utilized in the separation of curium from complex metal mixtures that derive from the advanced nuclear fuel cycle.« less

Influence of the alloying effect on nickel K-shell fluorescence yield in Ni Si alloys

NASA Astrophysics Data System (ADS)

Kalayci, Y.; Agus, Y.; Ozgur, S.; Efe, N.; Zararsiz, A.; Arikan, P.; Mutlu, R. H.

2005-02-01

Alloying effects on the K-shell fluorescence yield ωK of nickel in Ni-Si binary alloy system have been studied by energy dispersive X-ray fluorescence. It is found that ωK increases from pure Ni to Ni 2Si and then decreases from Ni 2Si to NiSi. These results are discussed in terms of d-occupation number on the Ni site and it is concluded that electronic configuration as a result of p-d hybridization explain qualitatively the observed variation of ωK in Ni-Si alloys.

Composition Formulas of Inorganic Compounds in Terms of Cluster Plus Glue Atom Model.

PubMed

Ma, Yanping; Dong, Dandan; Wu, Aimin; Dong, Chuang

2018-01-16

The present paper attempts to identify the molecule-like structural units in inorganic compounds, by applying the so-called "cluster plus glue atom model". This model, originating from metallic glasses and quasi-crystals, describes any structure in terms of a nearest-neighbor cluster and a few outer-shell glue atoms, expressed in the cluster formula [cluster](glue atoms). Similar to the case for normal molecules where the charge transfer occurs within the molecule to meet the commonly known octet electron rule, the octet state is reached after matching the nearest-neighbor cluster with certain outer-shell glue atoms. These kinds of structural units contain information on local atomic configuration, chemical composition, and electron numbers, just as for normal molecules. It is shown that the formulas of typical inorganic compounds, such as fluorides, oxides, and nitrides, satisfy a similar octet electron rule, with the total number of valence electrons per unit formula being multiples of eight.

Approximate theoretical model for the five electronic states ( Ω = 5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d 9 configuration in nickel halide molecules and for rotational levels of the two Ω = 1/2 states in that manifold

NASA Astrophysics Data System (ADS)

Hougen, Jon T.

2011-05-01

In the first part of this paper an effective Hamiltonian for a non-rotating diatomic molecule containing only crystal-field and spin-orbit operators is set up to describe the energies of the five spin-orbit components that arise in the ground electronic configuration of the nickel monohalides. The model assumes that bonding in the nickel halides has the approximate form Ni +X -, with an electronic 3d 9 configuration plus closed shells on the Ni + moiety and a closed shell configuration on the X - moiety. From a crystal-field point of view, interactions of the positive d-hole with the cylindrically symmetrical electric charge distribution of the hypothetical NiX - closed-shell core can then be parameterized by three terms in a traditional expansion in spherical harmonics: C0 + C2Y20( θ, ϕ) + C4Y40( θ, ϕ). Interaction of the hole with the magnetic field generated by its own orbital motion can be parameterized by a traditional spin-orbit interaction operator A L · S. The Hamiltonian matrix is set up in a basis set consisting of the 10 Hund's case (a) basis functions | L, Λ; S , Σ> that arise when L = 2 and S = 1/2. Least-squares fits of the observed five spin-orbit components of the three lowest electronic states in NiF and NiCl are then carried out in terms of the four parameters C0, C2, C4, and A which lead to good agreement, except for the two | Ω| = 1/2 states. The large equal and opposite residuals of the | Ω| = 1/2 states can be reduced to values comparable with those for the | Ω| = 3/2 and | Ω| = 5/2 states by fixing A to its value in Ni + and then introducing an empirical correction factor for one off-diagonal orbital matrix element. In the second part of this paper the usual effective Hamiltonian B( J- L- S) 2 for a rotating diatomic molecule is used to derive expressions for the Ω-type doubling parameter p in the two | Ω| = 1/2 states. These expressions show (for certain sign conventions) that the sum of the two p values should be -2 B, but that their difference can vary between -10 B and +10 B. These theoretical results are in good agreement with the two observed p values for both NiF and NiCl. The present formalism should in principle be applicable to NiBr and NiI, and to the halides of palladium, since Pd + has a well isolated 4d 9 electronic ground configuration. Extension to metal halides having d n configurations with n < 9, or to platinum halides may present difficulties, since manifolds from the d n and d n-1s configurations may be heavily mixed, thus requiring "too many" parameters in the electronic part of the problem. Application to linear triatomic molecules may also present problems because of the large number of vibronic perturbations made possible by their four vibrational degrees of freedom.

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes.

PubMed

Muhammad, Shabbir; Nakano, Masayoshi; Al-Sehemi, Abdullah G; Irfan, Ahmad; Chaudhry, Aijaz Rasool; Tonami, Takayoshi; Ito, Soichi; Kishi, Ryohei; Kitagawa, Yasutaka

2018-06-06

Contrary to the enormous number of previous studies on carbon nanotubes (CNTs), herein, we realized the origin of the intrinsic open-shell diradical character and second hyperpolarizability γ using a broken symmetry approach. This study was inspired by our recent findings (S. Muhammad, et al., Nanoscale, 2016, 8, 17998 and Nakano, et al., J. Phys. Chem. C, 2016, 120, 1193). We performed structural modifications through a unique asymmetric donor-nanotube framework, which led to a novel paradigm of modified CNTs with tunable open-shell diradical character and remarkably superior NLO response properties. Interestingly, asymmetry and diradical character were found to be the crucial factors to modulate the second hyperpolarizability γ. We initially performed a comparative analysis of the diradical characters and γ amplitudes of boron nitride nanotubes (BNNTs) and CNTs possessing significant ionic characters and covalent characters, respectively. The basic findings for these simple configurations were further extended to the donor-acceptor CNT paradigm, which finally led to excellent asymmetric donor-CNT configurations with remarkably larger γ amplitudes. Furthermore, among the CNTs, finite length zigzag CNT(6,0)3 were modified with different donor-acceptor configurations. Interestingly, for the first time, unique donor-nanotube configurations [1,4-(NH2)2CNT-(6,0)3 and 1,4-(NH2)2CNT-(6,0)5] were found; they showed significantly robust γ amplitudes as large as 2519 × 103 and 4090 × 103 a.u. at the LC-UBLYP(μ = 0.33)/6-31G* level of theory. Additionally, several molecular level insights have been obtained for these novel donor-nanotube configurations using their odd electron densities, molecular electrostatic maps, densities of states and γ density analyses to highlight the realization of these novel materials for highly efficient optical and NLO applications.

MCDF calculations of Auger cascade processes

NASA Astrophysics Data System (ADS)

Beerwerth, Randolf; Fritzsche, Stephan

2017-10-01

We model the multiple ionization of near-neutral core-excited atoms where a cascade of Auger processes leads to the emission of several electrons. We utilize the multiconfiguration Dirac-Fock (MCDF) method to generate approximate wave functions for all fine-structure levels and to account for all decays between them. This approach allows to compute electron spectra, the population of final-states and ion yields, that are accessible in many experiments. Furthermore, our approach is based on the configuration interaction method. A careful treatment of correlation between electronic configurations enables one to model three-electron processes such as an Auger decay that is accompanied by an additional shake-up transition. Here, this model is applied to the triple ionization of atomic cadmium, where we show that the decay of inner-shell 4p holes to triply-charged final states is purely due to the shake-up transition of valence 5s electrons. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

2D and 3D Simulations of Exploding Pusher Capsules

NASA Astrophysics Data System (ADS)

Pino, Jesse; Smith, Andrew; Miles, Aaron

2011-10-01

A research campaign is underway at the National Ignition Facility (NIF) at LLNL to study rapidly evolving, non-LTE, inertial fusion plasmas. The goal is to field thin-shelled, gas filled ``Exploding Pusher'' capsules in a Polar Direct Drive (PDD) configuration. Ion temperatures of > 15 keV and electron temperatures of > 5 keV are reached. A small convergence ratio and rapidly ablated shell reduce susceptibility to hydrodynamic instabilities. Using 1D simulations, most favorable configurations were found to be thin SiO2 or Be shells containing 10 atm of D2-He3 in a 2:1 ratio. This poster describes the 2D and 3D ARES Radiation Hydrodynamics simulations of these capsules. 2D simulations are essential because the PDD configuration requires that each of the beams be ``repointed'' away from their nominal angles. Each beam can also have a separate power profile and focal length. Large ensembles of simulations were run to probe the parameter space and find the optimal pointing resulting in the most spherical implosions. Response surfaces were constructed to ascertain the susceptibility to shot-time fluctuations. We also discuss resolution convergence and present preliminary results of 3D modeling. This work performed under the auspices of the U.S. DoE by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Roles of nuclear weak rates on the evolution of degenerate cores in stars

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Tsunodaa, Naofumi; Tsunoda, Yuhsuke; Shimizu, Noritaka; Otsuka, Takaharu

2018-01-01

Electron-capture and β-decay rates in stellar environments are evaluated with the use of new shell-model Hamiltonians for sd-shell and pf-shell nuclei as well as for nuclei belonging to the island of inversion. Important role of the nuclear weak rates on the final evolution of stellar degenerate cores is presented. The weak interaction rates for sd-shell nuclei are calculated to study nuclear Urca processes in O-Ne-Mg cores of stars with 8-10 M⊙ (solar mass) and their effects on the final fate of the stars. Nucleosynthesis of iron-group elements in Type Ia supernova explosions are studied with the weak rates for pf-shell nuclei. The problem of the neutron-rich iron-group isotope over-production compared to the solar abundances is shown to be nearly solved with the use of the new rates and explosion model of slow defraglation with delayed detonation. Evaluation of the weak rates is extended to the island of inversion and the region of neutron-rich nuclei near 78Ni, where two major shells contribute to their configurations.

Optical activity and electronic absorption spectra of some simple nucleosides related to cytidine and uridine: all-valence-shell molecular orbital calculations.

PubMed Central

Miles, D W; Redington, P K; Miles, D L; Eyring, H

1981-01-01

The circular dichroism and electronic absorption of three simple model systems for cytidine and uridine have been measured to 190 nm. The molecular spectral properties (excitation wavelengths, oscillator strengths, rotational strengths, and polarization directions) and electronic transitional patterns were investigated by using wave functions of the entire nucleoside with the goal of establishing the reliability of the theoretical method. The computed electronic absorption quantities were shown to be in satisfactory agreement with experimental data. It was found that the computed optical rotatory strengths of the B2u and E1u electronic transitions and lowest observed n-pi transition are in good agreement with experimental values. Electronic transitions were characterized by their electronic transitional patterns derived from population analysis of the transition density matrix. The theoretical rotational strengths associated with the B2u and E1u transitions stabilize after the use of just a few singly excited configurations in the configuration interaction basis and, hypothetically, are more reliable as indicators of conformation in pyrimidine nucleosides related to cytidine. PMID:6950393

Structural Concepts Study of Non-circular Fuselage Configurations

NASA Technical Reports Server (NTRS)

Mukhopadhyay, Vivel

1996-01-01

A preliminary study of structural concepts for noncircular fuselage configurations is presented. For an unconventional flying-wing type aircraft, in which the fuselage is inside the wing, multiple fuselage bays with non-circular sections need to be considered. In a conventional circular fuselage section, internal pressure is carried efficiently by a thin skin via hoop tension. If the section is non-circular, internal pressure loads also induce large bending stresses. The structure must also withstand additional bending and compression loads from aerodynamic and gravitational forces. Flat and vaulted shell structural configurations for such an unconventional, non-circular pressurized fuselage of a large flying-wing were studied. A deep honeycomb sandwich-shell and a ribbed double-wall shell construction were considered. Combinations of these structural concepts were analyzed using both analytical and simple finite element models of isolated sections for a comparative conceptual study. Weight, stress, and deflection results were compared to identify a suitable configuration for detailed analyses. The flat sandwich-shell concept was found preferable to the vaulted shell concept due to its superior buckling stiffness. Vaulted double-skin ribbed shell configurations were found to be superior due to their weight savings, load diffusion, and fail-safe features. The vaulted double-skin ribbed shell structure concept was also analyzed for an integrated wing-fuselage finite element model. Additional problem areas such as wing-fuselage junction and pressure-bearing spar were identified.

The millimeter wave spectrum of silver monoxide, AgO

NASA Astrophysics Data System (ADS)

Steimle, T.; Tanimoto, M.; Namiki, K.; Saito, S.

1998-05-01

The pure rotational spectra of 107AgO and 109AgO were recorded in the 117-380 GHz spectral region using a dc-sputtering absorption cell. The 107Ag(I=1/2) and 109Ag(I=1/2) magnetic hyperfine parameters are interpreted in terms of plausible electronic configuration contributions to the X 2Πi state. It is shown that the determined unusual sign of the Λ-doubling and Fermi contact parameters implies that the X 2Πi state is dominated by a three open shell configuration. A comparison with isovalent CuO is made.

Mathematical modeling of shell configurations made of homogeneous and composite materials experiencing intensive short actions and large displacements

NASA Astrophysics Data System (ADS)

Khairnasov, K. Z.

2018-04-01

The paper presents a mathematical model for solving the problem of behavior of shell configurations under the action of static and dynamic impacts. The problem is solved in geometrically nonlinear statement with regard to the finite element method. The composite structures with different material layers are considered. The obtained equations are used to study the behavior of shell configurations under the action of dynamic loads. The results agree well with the experimental data.

Description of nuclear systems with a self-consistent configuration-mixing approach. II. Application to structure and reactions in even-even s d -shell nuclei

NASA Astrophysics Data System (ADS)

Robin, C.; Pillet, N.; Dupuis, M.; Le Bloas, J.; Peña Arteaga, D.; Berger, J.-F.

2017-04-01

Background: The variational multiparticle-multihole configuration mixing approach to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only been recently completed and applied in C. Robin, N. Pillet, D. Peña Arteaga, and J.-F. Berger, [Phys. Rev. C 93, 024302 (2016)], 10.1103/PhysRevC.93.024302 to 12C as a test-case. Purpose: The main objective of the present paper is to carry on the study that was initiated in that reference, in order to put the variational multiparticle-multihole configuration mixing method to more stringent tests. To that aim we perform a systematic study of even-even s d -shell nuclei. Method: The wave function of these nuclei is taken as a configuration mixing built on orbitals of the s d -shell, and both the mixing coefficients of the nuclear state and the single-particle wave functions are determined consistently from the same variational principle. As in the previous works, the calculations are done using the D1S Gogny force. Results: Various ground-state properties are analyzed. In particular, the correlation content and composition of the wave function as well as the single-particle orbitals and energies are examined. Binding energies and charge radii are also calculated and compared to experiment. The description of the first excited state is also examined and the corresponding transition densities are used as input for the calculation of reaction processes such as inelastic electron and proton scattering. Special attention is paid to the effect of the optimization of the single-particle states consistently with the correlations of the system. Conclusions: The variational multiparticle-multihole configuration mixing approach is systematically applied to the description of even-even s d -shell nuclei. Globally, the results are satisfying and encouraging. In particular, charge radii and excitation energies are nicely reproduced. However, the chosen valence-space truncation scheme precludes achieving maximum collectivity in the studied nuclei. Further refinement of the method and a better-suited interaction are necessary to remedy this situation.

Advanced Concepts Theory Annual Report 1983.

DTIC Science & Technology

1984-05-18

variety of theoretical models, tools, and computational strategies to understand, guide, and predict the behavior of high brightness, laboratory x-ray... theoretical models must treat hard and soft x-ray emission from different electron configurations with K, L, and M shells, and they must include... theoretical effort has basis for comprehending the trends which appear in the been devoted to elucidating the effects of opacity on the numerical results

Experimental analysis and numerical modeling of mollusk shells as a three dimensional integrated volume.

PubMed

Faghih Shojaei, M; Mohammadi, V; Rajabi, H; Darvizeh, A

2012-12-01

In this paper, a new numerical technique is presented to accurately model the geometrical and mechanical features of mollusk shells as a three dimensional (3D) integrated volume. For this purpose, the Newton method is used to solve the nonlinear equations of shell surfaces. The points of intersection on the shell surface are identified and the extra interior parts are removed. Meshing process is accomplished with respect to the coordinate of each point of intersection. The final 3D generated mesh models perfectly describe the spatial configuration of the mollusk shells. Moreover, the computational model perfectly matches with the actual interior geometry of the shells as well as their exterior architecture. The direct generation technique is employed to generate a 3D finite element (FE) model in ANSYS 11. X-ray images are taken to show the close similarity of the interior geometry of the models and the actual samples. A scanning electron microscope (SEM) is used to provide information on the microstructure of the shells. In addition, a set of compression tests were performed on gastropod shell specimens to obtain their ultimate compressive strength. A close agreement between experimental data and the relevant numerical results is demonstrated. Copyright © 2012 Elsevier Ltd. All rights reserved.

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same wide range of observed spectroscopic and kinetic properties. The cause of this is identified as the fundamentally different orbital configurations involved: charge-transfer phenomena involve typically either 1 or 3 electrons in two orbitals whereas most reactions are typically closed shell. As a result, two vibrationally coupled electronic states depict charge-transfer scenarios whereas three coupled states arise for closed-shell reactions of non-degenerate molecules and seven states for the reactions implicated in the aromaticity of benzene. Previous diabatic treatments of closed-shell processes have considered only two arbitrarily chosen states as being critical, mapping these states to those for electron transfer. We show that such effective two-state diabatic models are feasible but involve renormalized electronic coupling and vibrational coupling parameters, with this renormalization being property dependent. With this caveat, diabatic models are shown to provide excellent descriptions of the spectroscopy and kinetics of the ammonia inversion reaction, proton transfer in N2H7(+), and aromaticity in benzene. This allows for the development of a single simple theory that can semi-quantitatively describe all of these chemical phenomena, as well as of course electron-transfer reactions. It forms a basis for understanding many technologically relevant aspects of chemical reactions, condensed-matter physics, chemical quantum entanglement, nanotechnology, and natural or artificial solar energy capture and conversion.

Time-dependent quantum chemistry of laser driven many-electron molecules

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

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

Effects of cluster-shell competition and BCS-like pairing in 12C

NASA Astrophysics Data System (ADS)

Matsuno, H.; Itagaki, N.

2017-12-01

The antisymmetrized quasi-cluster model (AQCM) was proposed to describe α-cluster and jj-coupling shell models on the same footing. In this model, the cluster-shell transition is characterized by two parameters, R representing the distance between α clusters and Λ describing the breaking of α clusters, and the contribution of the spin-orbit interaction, very important in the jj-coupling shell model, can be taken into account starting with the α-cluster model wave function. Not only the closure configurations of the major shells but also the subclosure configurations of the jj-coupling shell model can be described starting with the α-cluster model wave functions; however, the particle-hole excitations of single particles have not been fully established yet. In this study we show that the framework of AQCM can be extended even to the states with the character of single-particle excitations. For ^{12}C, two-particle-two-hole (2p2h) excitations from the subclosure configuration of 0p_{3/2} corresponding to a BCS-like pairing are described, and these shell model states are coupled with the three α-cluster model wave functions. The correlation energy from the optimal configuration can be estimated not only in the cluster part but also in the shell model part. We try to pave the way to establish a generalized description of the nuclear structure.

Electronic spectrum of the UO and UO(+) molecules.

PubMed

Tyagi, Rajni; Zhang, Zhiyong; Pitzer, Russell M

2014-12-18

Electronic theory calculations are applied to the study of the UO molecule and the UO(+) ion. Relativistic effective core potentials are used along with the accompanying valence spin-orbit operators. Polarized double-ς and triple-ς basis sets are used. Molecular orbitals are obtained from state-averaged multiconfiguration self-consistent field calculations and then used in multireference spin-orbit configuration interaction calculations with a number of millions of terms. The ground state of UO has open shells of 5f(3)7s(1), angular momentum Ω = 4, and a spin-orbit-induced avoided crossing near the equilibrium internuclear distance. Many UO excited states are studied with rotational constants, intensities, and experimental comparisons. The ground state of UO(+) is of 5f(3) nature with Ω = 9/2. Many UO(+) excited states are also studied. The open-shell nature of both UO and UO(+) leads to many low-lying excited states.

A revised MRCI-algorithm. I. Efficient combination of spin adaptation with individual configuration selection coupled to an effective valence-shell Hamiltonian

NASA Astrophysics Data System (ADS)

Strodel, Paul; Tavan, Paul

2002-09-01

We present a revised multi-reference configuration interaction (MRCI) algorithm for balanced and efficient calculation of electronic excitations in molecules. The revision takes up an earlier method, which had been designed for flexible, state-specific, and individual selection (IS) of MRCI expansions, included perturbational corrections (PERT), and used the spin-coupled hole-particle formalism of Tavan and Schulten (1980) for matrix-element evaluation. It removes the deficiencies of this method by introducing tree structures, which code the CI bases and allow us to efficiently exploit the sparseness of the Hamiltonian matrices. The algorithmic complexity is shown to be optimal for IS/MRCI applications. The revised IS/MRCI/PERT module is combined with the effective valence shell Hamiltonian OM2 suggested by Weber and Thiel (2000). This coupling serves the purpose of making excited state surfaces of organic dye molecules accessible to relatively cheap and sufficiently precise descriptions.

Efficient synthetic access to thermo-responsive core/shell nanoparticles

NASA Astrophysics Data System (ADS)

Dine, Enaam Jamal Al; Ferjaoui, Zied; Roques-Carmes, Thibault; Schjen, Aleksandra; Meftah, Abdelaziz; Hamieh, Tayssir; Toufaily, Joumana; Schneider, Raphaël; Gaffet, Eric; Alem, Halima

2017-03-01

Core/shell nanostructures based on silica, fluorescent ZnO quantum dots (QDs) and superparamagnetic Fe3O4 nanoparticles (NPs) were prepared and fully characterized by the combination of different techniques and the physical properties of the nanostructures were studied. We demonstrate the efficiency of the atom transfer radical polymerization with activators regenerated by electron transfer process to graft (co-)polymers of different structures and polarity at the surface of metal oxide NPs. The influence of the polymer chain configuration on the optical properties of the ZnO/polymer core/shell QDs was enlightened. Concerning the magnetic properties of the Fe3O4/polymer nanostructures, only the amount of the grafted polymer plays a role on the saturation magnetization of the NPs and no influence of the aggregation was evidenced. The simple and fast process described in this work is efficient for the grafting of copolymers from surfaces and the derived NPs display the combination of the physical properties of the core and the macromolecular behavior of the shell.

Efficient synthetic access to thermo-responsive core/shell nanoparticles.

PubMed

Dine, Enaam Jamal Al; Ferjaoui, Zied; Roques-Carmes, Thibault; Schjen, Aleksandra; Meftah, Abdelaziz; Hamieh, Tayssir; Toufaily, Joumana; Schneider, Raphaël; Gaffet, Eric; Alem, Halima

2017-03-24

Core/shell nanostructures based on silica, fluorescent ZnO quantum dots (QDs) and superparamagnetic Fe 3 O 4 nanoparticles (NPs) were prepared and fully characterized by the combination of different techniques and the physical properties of the nanostructures were studied. We demonstrate the efficiency of the atom transfer radical polymerization with activators regenerated by electron transfer process to graft (co-)polymers of different structures and polarity at the surface of metal oxide NPs. The influence of the polymer chain configuration on the optical properties of the ZnO/polymer core/shell QDs was enlightened. Concerning the magnetic properties of the Fe 3 O 4 /polymer nanostructures, only the amount of the grafted polymer plays a role on the saturation magnetization of the NPs and no influence of the aggregation was evidenced. The simple and fast process described in this work is efficient for the grafting of copolymers from surfaces and the derived NPs display the combination of the physical properties of the core and the macromolecular behavior of the shell.

Twofold origin of strain-induced bending in core-shell nanowires: the GaP/InGaP case.

PubMed

Gagliano, Luca; Albani, Marco; Verheijen, Marcel A; Bakkers, Erik P A M; Miglio, Leo

2018-08-03

Nanowires have emerged as a promising platform for the development of novel and high-quality heterostructures at large lattice misfit, inaccessible in a thin film configuration. However, despite core-shell nanowires allowing a very efficient elastic release of the misfit strain, the growth of highly uniform arrays of nanowire heterostructures still represents a challenge, for example due to a strain-induced bending morphology. Here we investigate the bending of wurtzite GaP/In x Ga 1-x P core-shell nanowires using transmission electron microscopy and energy dispersive x-ray spectroscopy, both in terms of geometric and compositional asymmetry with respect to the longitudinal axis. We compare the experimental data with finite element method simulations in three dimensions, showing that both asymmetries are responsible for the actual bending. Such findings are valid for all lattice-mismatched core-shell nanowire heterostructures based on ternary alloys. Our work provides a quantitative understanding of the bending effect in general while also suggesting a strategy to minimise it.

Photodissociation spectroscopy of the dysprosium monochloride molecular ion

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

Dunning, Alexander, E-mail: alexander.dunning@gmail.com; Schowalter, Steven J.; Puri, Prateek

2015-09-28

We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl{sup +}. The photodissociation cross section for the photon energy range 35 500 cm{sup −1} to 47 500 cm{sup −1} is measured using an integrated ion trap and time-of-flight mass spectrometer; we observe a broad, asymmetric profile that is peaked near 43 000 cm{sup −1}. The theoretical cross section is determined from electronic potentials and transition dipole moments calculated using the relativistic configuration-interaction valence-bond and coupled-cluster methods. The electronic structure of DyCl{sup +} is extremely complex due to the presence of multiple open electronic shells,more » including the 4f{sup 10} configuration. The molecule has nine attractive potentials with ionically bonded electrons and 99 repulsive potentials dissociating to a ground state Dy{sup +} ion and Cl atom. We explain the lack of symmetry in the cross section as due to multiple contributions from one-electron-dominated transitions between the vibrational ground state and several resolved repulsive excited states.« less

Flexible configuration-interaction shell-model many-body solver

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

Johnson, Calvin W.; Ormand, W. Erich; McElvain, Kenneth S.

BIGSTICK Is a flexible configuration-Interaction open-source shell-model code for the many-fermion problem In a shell model (occupation representation) framework. BIGSTICK can generate energy spectra, static and transition one-body densities, and expectation values of scalar operators. Using the built-in Lanczos algorithm one can compute transition probabflity distributions and decompose wave functions into components defined by group theory.

Synthesis and photoluminescence of ultra-pure germanium nanoparticles

NASA Astrophysics Data System (ADS)

Chivas, R.; Yerci, S.; Li, R.; Dal Negro, L.; Morse, T. F.

2011-09-01

We have used aerosol deposition to synthesize defect and micro-strain free, ultra-pure germanium nanoparticles. Transmission electron microscopy images show a core-shell configuration with highly crystalline core material. Powder X-ray diffraction measurements verify the presence of highly pure, nano-scale germanium with average crystallite size of 30 nm and micro-strain of 0.058%. X-ray photoelectron spectroscopy demonstrates that GeO x ( x ⩽ 2) shells cover the surfaces of the nanoparticles. Under optical excitation, these nanoparticles exhibit two separate emission bands at room temperature: a visible emission at 500 nm with 0.5-1 ns decay times and an intense near-infrared emission at 1575 nm with up to ˜20 μs lifetime.

Optical properties of core-shell and multi-shell nanorods

NASA Astrophysics Data System (ADS)

Mokkath, Junais Habeeb; Shehata, Nader

2018-05-01

We report a first-principles time dependent density functional theory study of the optical response modulations in bimetallic core-shell (Na@Al and Al@Na) and multi-shell (Al@Na@Al@Na and Na@Al@Na@Al: concentric shells of Al and Na alternate) nanorods. All of the core-shell and multi-shell configurations display highly enhanced absorption intensity with respect to the pure Al and Na nanorods, showing sensitivity to both composition and chemical ordering. Remarkably large spectral intensity enhancements were found in a couple of core-shell configurations, indicative that optical response averaging based on the individual components can not be considered as true as always in the case of bimetallic core-shell nanorods. We believe that our theoretical results would be useful in promising applications depending on Aluminum-based plasmonic materials such as solar cells and sensors.

Photoabsorption in sodium clusters: first principles configuration interaction calculations

NASA Astrophysics Data System (ADS)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

Bounce- and MLT-averaged diffusion coefficients in a physics-based magnetic field geometry obtained from RAM-SCB for the March 17 2013 storm

DOE PAGES

Zhao, Lei; Yu, Yiqun; Delzanno, Gian Luca; ...

2015-04-01

Local acceleration via whistler wave and particle interaction plays a significant role in particle dynamics in the radiation belt. In this work we explore gyro-resonant wave-particle interaction and quasi-linear diffusion in different magnetic field configurations related to the March 17 2013 storm. We consider the Earth's magnetic dipole field as a reference and compare the results against non-dipole field configurations corresponding to quiet and stormy conditions. The latter are obtained with the ring current-atmosphere interactions model with a self-consistent magnetic field RAM-SCB, a code that models the Earth's ring current and provides a realistic modeling of the Earth's magnetic field.more » By applying quasi-linear theory, the bounce- and MLT-averaged electron pitch angle, mixed term, and energy diffusion coefficients are calculated for each magnetic field configuration. For radiation belt (~1 MeV) and ring current (~100 keV) electrons, it is shown that at some MLTs the bounce-averaged diffusion coefficients become rather insensitive to the details of the magnetic field configuration, while at other MLTs storm conditions can expand the range of equatorial pitch angles where gyro-resonant diffusion occurs and significantly enhance the diffusion rates. When MLT average is performed at drift shell L = 4.25 (a good approximation to drift average), the diffusion coefficients become quite independent of the magnetic field configuration for relativistic electrons, while the opposite is true for lower energy electrons. These results suggest that, at least for the March 17 2013 storm and for L ≲ 4.25, the commonly adopted dipole approximation of the Earth's magnetic field can be safely used for radiation belt electrons, while a realistic modeling of the magnetic field configuration is necessary to describe adequately the diffusion rates of ring current electrons.« less

Bounce- and MLT-averaged diffusion coefficients in a physics-based magnetic field geometry obtained from RAM-SCB for the March 17 2013 storm

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

Zhao, Lei; Yu, Yiqun; Delzanno, Gian Luca

Local acceleration via whistler wave and particle interaction plays a significant role in particle dynamics in the radiation belt. In this work we explore gyro-resonant wave-particle interaction and quasi-linear diffusion in different magnetic field configurations related to the March 17 2013 storm. We consider the Earth's magnetic dipole field as a reference and compare the results against non-dipole field configurations corresponding to quiet and stormy conditions. The latter are obtained with the ring current-atmosphere interactions model with a self-consistent magnetic field RAM-SCB, a code that models the Earth's ring current and provides a realistic modeling of the Earth's magnetic field.more » By applying quasi-linear theory, the bounce- and MLT-averaged electron pitch angle, mixed term, and energy diffusion coefficients are calculated for each magnetic field configuration. For radiation belt (~1 MeV) and ring current (~100 keV) electrons, it is shown that at some MLTs the bounce-averaged diffusion coefficients become rather insensitive to the details of the magnetic field configuration, while at other MLTs storm conditions can expand the range of equatorial pitch angles where gyro-resonant diffusion occurs and significantly enhance the diffusion rates. When MLT average is performed at drift shell L = 4.25 (a good approximation to drift average), the diffusion coefficients become quite independent of the magnetic field configuration for relativistic electrons, while the opposite is true for lower energy electrons. These results suggest that, at least for the March 17 2013 storm and for L ≲ 4.25, the commonly adopted dipole approximation of the Earth's magnetic field can be safely used for radiation belt electrons, while a realistic modeling of the magnetic field configuration is necessary to describe adequately the diffusion rates of ring current electrons.« less

Polarization and charge transfer in the hydration of chloride ions

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

Zhao Zhen; Rogers, David M.; Beck, Thomas L.

2010-01-07

A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular dynamics simulations of a single chloride ion in bulk water. The simulations utilize the polarizable AMOEBA force field for trajectory generation and MP2-level calculations are performed to examine the electronic structure properties of the ions and surrounding waters in the external field of more distant waters. The ChelpG method is employed to explore the effective charges and dipoles on the chloride ions and first-shell waters.more » The quantum theory of atoms in molecules (QTAIM) is further utilized to examine charge transfer from the anion to surrounding water molecules. The clusters extracted from the AMOEBA simulations exhibit high probabilities of anisotropic solvation for chloride ions in bulk water. From the QTAIM analysis, 0.2 elementary charges are transferred from the ion to the first-shell water molecules. The default AMOEBA model overestimates the average dipole moment magnitude of the ion compared to the quantum mechanical value. The average magnitude of the dipole moment of the water molecules in the first shell treated at the MP2-level, with the more distant waters handled with an AMOEBA effective charge model, is 2.67 D. This value is close to the AMOEBA result for first-shell waters (2.72 D) and is slightly reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment of the water molecules in the first solvation shell is most strongly affected by the local water-water interactions and hydrogen bonds with the second solvation shell, rather than by interactions with the ion.« less

Comparison of confinement in resistive-shell reversed-field pinch devices with two different magnetic shell penetration times

NASA Astrophysics Data System (ADS)

Gravestijn, R. M.; Drake, J. R.; Hedqvist, A.; Rachlew, E.

2004-01-01

A loop voltage is required to sustain the reversed-field pinch (RFP) equilibrium. The configuration is characterized by redistribution of magnetic helicity but with the condition that the total helicity is maintained constant. The magnetic field shell penetration time, tgrs, has a critical role in the stability and performance of the RFP. Confinement in the EXTRAP device has been studied with two values of tgrs, first (EXTRAP-T2) with tgrs of the order of the typical relaxation cycle timescale and then (EXTRAP-T2R) with tgrs much longer than the relaxation cycle timescale, but still much shorter than the pulse length. Plasma parameters show significant improvements in confinement in EXTRAP-T2R. The typical loop voltage required to sustain comparable electron poloidal beta values is a factor of 3 lower in the EXTRAP-T2R device. The improvement is attributed to reduced magnetic turbulence.

Theory of resonant x-ray emission spectra in compounds with localized f electrons

NASA Astrophysics Data System (ADS)

Kolorenč, Jindřich

2018-05-01

I discuss a theoretical description of the resonant x-ray emission spectroscopy (RXES) that is based on the Anderson impurity model. The parameters entering the model are determined from material-specific LDA+DMFT calculations. The theory is applicable across the whole f series, not only in the limits of nearly empty (La, Ce) or nearly full (Yb) valence f shell. Its performance is illustrated on the pressure-enhanced intermediate valency of elemental praseodymium. The obtained results are compared to the usual interpretation of RXES, which assumes that the spectrum is a superposition of several signals, each corresponding to one configuration of the 4f shell. The present theory simplifies to such superposition only if nearly all effects of hybridization of the 4f shell with the surrounding states are neglected. Although the assumption of negligible hybridization sounds reasonable for lanthanides, the explicit calculations show that it substantially distorts the analysis of the RXES data.

Freestanding three-dimensional core–shell nanoarrays for lithium-ion battery anodes

DOE PAGES

Tan, Guoqiang; Wu, Feng; Yuan, Yifei; ...

2016-06-03

Here, structural degradation and low conductivity of transition-metal oxides lead to severe capacity fading in lithium-ion batteries. Recent efforts to solve this issue have mainly focused on using nanocomposites or hybrids by integrating nanosized metal oxides with conducting additives. Here we design specific hierarchical structures and demonstrate their use in flexible, large-area anode assemblies. Fabrication of these anodes is achieved via oxidative growth of copper oxide nanowires onto copper substrates followed by radio-frequency sputtering of carbon-nitride films, forming freestanding three-dimensional arrays with core–shell nano-architecture. Cable-like copper oxide/carbon-nitride core–shell nanostructures accommodate the volume change during lithiation-delithiation processes, the three-dimensional arrays providemore » abundant electroactive zones and electron/ion transport paths, and the monolithic sandwich-type configuration without additional binders or conductive agents improves energy/power densities of the whole electrode.« less

Freestanding three-dimensional core-shell nanoarrays for lithium-ion battery anodes.

PubMed

Tan, Guoqiang; Wu, Feng; Yuan, Yifei; Chen, Renjie; Zhao, Teng; Yao, Ying; Qian, Ji; Liu, Jianrui; Ye, Yusheng; Shahbazian-Yassar, Reza; Lu, Jun; Amine, Khalil

2016-06-03

Structural degradation and low conductivity of transition-metal oxides lead to severe capacity fading in lithium-ion batteries. Recent efforts to solve this issue have mainly focused on using nanocomposites or hybrids by integrating nanosized metal oxides with conducting additives. Here we design specific hierarchical structures and demonstrate their use in flexible, large-area anode assemblies. Fabrication of these anodes is achieved via oxidative growth of copper oxide nanowires onto copper substrates followed by radio-frequency sputtering of carbon-nitride films, forming freestanding three-dimensional arrays with core-shell nano-architecture. Cable-like copper oxide/carbon-nitride core-shell nanostructures accommodate the volume change during lithiation-delithiation processes, the three-dimensional arrays provide abundant electroactive zones and electron/ion transport paths, and the monolithic sandwich-type configuration without additional binders or conductive agents improves energy/power densities of the whole electrode.

Critical strain for Sn incorporation into spontaneously graded Ge/GeSn core/shell nanowires.

PubMed

Albani, Marco; Assali, Simone; Verheijen, Marcel A; Koelling, Sebastian; Bergamaschini, Roberto; Pezzoli, Fabio; Bakkers, Erik P A M; Miglio, Leo

2018-04-19

We address the role of non-uniform composition, as measured by energy-dispersive x-ray spectroscopy, in the elastic properties of core/shell nanowires for the Ge/GeSn system. In particular, by finite element method simulations and transmission electron diffraction measurements, we estimate the residual misfit strain when a radial gradient in Sn and a Ge segregation at the nanowire facet edges are present. An elastic stiffening of the structure with respect to the uniform one is concluded, particularly for the axial strain component. More importantly, refined predictions linking the strain and the Sn percentage at the nanowire facets enable us to quantitatively determine the maximum compressive strain value allowing for additional Sn incorporation into a GeSn alloy. The progressive incorporation with increasing shell thickness, under constant growth conditions, is specifically induced by the nanowire configuration, where a larger elastic relaxation of the misfit strain takes place.

Evolution of L -shell photoabsorption of the molecular-ion series Si Hn + (n =1 ,2 ,3 ): Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Kennedy, E. T.; Mosnier, J.-P.; van Kampen, P.; Bizau, J.-M.; Cubaynes, D.; Guilbaud, S.; Carniato, S.; Puglisi, A.; Sisourat, N.

2018-04-01

We report on complementary laboratory and theoretical investigations of the 2 p photoexcitation cross sections for the molecular-ion series Si Hn + (n =1 ,2 ,3 ) near the L -shell threshold. The experiments used an electron cyclotron resonance (ECR) plasma molecular-ion source coupled with monochromatized synchrotron radiation in a merged-beam configuration. For all three molecular ions, the S i2 + decay channel appeared dominant, suggesting similar electronic and nuclear relaxation patterns involving resonant Auger and dissociation processes, respectively. The total yields of the S i2 + products were recorded and put on absolute cross-section scales by comparison with the spectrum of the S i+ parent atomic ion. Interpretation of the experimental spectra ensued from a comparison with total photoabsorption cross-sectional profiles calculated using ab initio configuration interaction theoretical methods inclusive of vibrational dynamics and contributions from inner-shell excitations in both ground and valence-excited electronic states. The spectra, while broadly similar for all three molecular ions, moved towards lower energies as the number of screening hydrogen atoms increased from one to three. They featured a wide and shallow region below ˜107 eV due to 2 p →σ* transitions to dissociative states, and intense and broadened peaks in the ˜107 -113 -eV region merging into sharp Rydberg series due to 2 p →n δ ,n π transitions converging on the LII ,III limits above ˜113 eV . This overall spectral shape is broadly replicated by theory in each case, but the level of agreement does not extend to individual resonance structures. In addition to the fundamental interest, the work should also prove useful for the understanding and modeling of astronomical and laboratory plasma sources where silicon hydride molecular species play significant roles.

Making sense of the conflicting magic numbers in WSi{sub n} clusters

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

Abreu, Marissa Baddick; Reber, Arthur C.; Khanna, Shiv N.

2015-08-21

First principles studies on the geometric structure, stability, and electronic structure of WSi{sub n} clusters, n = 6-16, have been carried out to show that the observed differing “magic sizes” for WSi{sub n} clusters are associated with the nature of the growth processes. The WSi{sub 12} cluster, observed as a magic species in experiments reacting transition metal ions with silane, is not stable due to a filled shell of 18 electrons, as previously proposed, but due to its atomic structure that arrests further growth because of an endohedral transition metal site. In fact, it is found that all of thesemore » clusters, n = 6-16, have filled 5d shells except for WSi{sub 12}, which has a 5d{sup 8} configuration that is caused by crystal field splitting. The stability of WSi{sub 15}{sup +}, observed as highly stable in clusters generated by vaporizing silicon and metal carbonyls, is shown to be associated with a combination of geometric and electronic features. The findings are compared with previous results on CrSi{sub n} clusters.« less

Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals

NASA Astrophysics Data System (ADS)

Hansen, Andreas; Liakos, Dimitrios G.; Neese, Frank

2011-12-01

A production level implementation of the high-spin open-shell (spin unrestricted) single reference coupled pair, quadratic configuration interaction and coupled cluster methods with up to doubly excited determinants in the framework of the local pair natural orbital (LPNO) concept is reported. This work is an extension of the closed-shell LPNO methods developed earlier [F. Neese, F. Wennmohs, and A. Hansen, J. Chem. Phys. 130, 114108 (2009), 10.1063/1.3086717; F. Neese, A. Hansen, and D. G. Liakos, J. Chem. Phys. 131, 064103 (2009), 10.1063/1.3173827]. The internal space is spanned by localized orbitals, while the external space for each electron pair is represented by a truncated PNO expansion. The laborious integral transformation associated with the large number of PNOs becomes feasible through the extensive use of density fitting (resolution of the identity (RI)) techniques. Technical complications arising for the open-shell case and the use of quasi-restricted orbitals for the construction of the reference determinant are discussed in detail. As in the closed-shell case, only three cutoff parameters control the average number of PNOs per electron pair, the size of the significant pair list, and the number of contributing auxiliary basis functions per PNO. The chosen threshold default values ensure robustness and the results of the parent canonical methods are reproduced to high accuracy. Comprehensive numerical tests on absolute and relative energies as well as timings consistently show that the outstanding performance of the LPNO methods carries over to the open-shell case with minor modifications. Finally, hyperfine couplings calculated with the variational LPNO-CEPA/1 method, for which a well-defined expectation value type density exists, indicate the great potential of the LPNO approach for the efficient calculation of molecular properties.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters

NASA Astrophysics Data System (ADS)

Arias, E.; Florez, E.; Pérez-Torres, J. F.

2017-06-01

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu7, Cu9, and Cu11 as benchmark systems, and Cu38 and Ni9 as novel systems. New equilibrium structures for Cu9, Cu11, Cu38, and Ni9 are reported.

Algorithm based on the Thomson problem for determination of equilibrium structures of metal nanoclusters.

PubMed

Arias, E; Florez, E; Pérez-Torres, J F

2017-06-28

A new algorithm for the determination of equilibrium structures suitable for metal nanoclusters is proposed. The algorithm performs a stochastic search of the minima associated with the nuclear potential energy function restricted to a sphere (similar to the Thomson problem), in order to guess configurations of the nuclear positions. Subsequently, the guessed configurations are further optimized driven by the total energy function using the conventional gradient descent method. This methodology is equivalent to using the valence shell electron pair repulsion model in guessing initial configurations in the traditional molecular quantum chemistry. The framework is illustrated in several clusters of increasing complexity: Cu 7 , Cu 9 , and Cu 11 as benchmark systems, and Cu 38 and Ni 9 as novel systems. New equilibrium structures for Cu 9 , Cu 11 , Cu 38 , and Ni 9 are reported.

Buckling and Failure of Compression-loaded Composite Cylindrical Shells with Reinforced Cutouts

NASA Technical Reports Server (NTRS)

Hilburger, Mark W.; Nemeth, Michael P.

2005-01-01

Results from a numerical and experimental study that illustrate the effects of selected cutout reinforcement configurations on the buckling and failure response of compression-loaded composite cylindrical shells with a cutout are presented. The effects of reinforcement size, thickness, and orthotropy on the overall response of compression-loaded shells are described. In general, reinforcement around a cutout in a compression-loaded shell can retard or eliminate the local buckling response and material failure near the cutout and increase the buckling load of the shell. However, some results show that certain reinforcement configurations can cause a significant increase in the local interlaminar failures that can accumulate near the free edges of a cutout during a local buckling event.

Measurement of the first ionization potential of lawrencium, element 103.

PubMed

Sato, T K; Asai, M; Borschevsky, A; Stora, T; Sato, N; Kaneya, Y; Tsukada, K; Düllmann, Ch E; Eberhardt, K; Eliav, E; Ichikawa, S; Kaldor, U; Kratz, J V; Miyashita, S; Nagame, Y; Ooe, K; Osa, A; Renisch, D; Runke, J; Schädel, M; Thörle-Pospiech, P; Toyoshima, A; Trautmann, N

2015-04-09

The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row--including the actinides--even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by the difficulty in obtaining the heaviest elements on scales of more than one atom at a time. Here we report that the experimentally obtained IP1 of the heaviest actinide, lawrencium (Lr, atomic number 103), is 4.96(+0.08)(-0.07) electronvolts. The IP1 of Lr was measured with (256)Lr (half-life 27 seconds) using an efficient surface ion-source and a radioisotope detection system coupled to a mass separator. The measured IP1 is in excellent agreement with the value of 4.963(15) electronvolts predicted here by state-of-the-art relativistic calculations. The present work provides a reliable benchmark for theoretical calculations and also opens the way for IP1 measurements of superheavy elements (that is, transactinides) on an atom-at-a-time scale.

Shell effect on the electron and hole reorganization energy of core-shell II-VI nanoclusters

NASA Astrophysics Data System (ADS)

Cui, Xianhui; Wang, Xinqin; Yang, Fang; Cui, Yingqi; Yang, Mingli

2017-09-01

Density functional theory calculations were performed to study the effect of shell encapsulation on the geometrical and electronic properties of pure and hybrid core-shell CdSe nanoclusters. The CdSe cores are distorted by the shells, and the shells exhibit distinct surface activity from the cores, which leads to remarkable changes in their electron transition behaviors. Although the electron and hole reorganization energies, which are related to the formation and recombination of electron-hole pairs, vary in a complicated way, their itemized contributions, potentials of electron extraction, ionization and affinity, and hole extraction (HEP), are dependent on the cluster size, shell composition and/or solvent. Our calculations suggest that the behaviors of charge carriers, free electrons and holes, in the semiconductor core-shell nanoclusters can be modulated by selecting appropriate cluster size and controlling the chemical composition of the shells.

A stable compound of helium and sodium at high pressure

DOE PAGES

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.; ...

2017-02-06

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

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

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. We also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

A stable compound of helium and sodium at high pressure

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

Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na 2He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes thismore » material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na 8 cubes. As a result, we also predict the existence of Na 2HeO with a similar structure at pressures above 15 GPa.« less

The discovery of plutonium reorganized the periodic table and aided the discovery of new elements

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

Clark, David L

2009-01-01

The modern Periodic Table derives principally from the work of the great Russian scientist Dimitri Mendeleev, who in 1869 enunciated a 'periodic law' that the properties of the elements are a periodic function of their atomic weights, and arranged the 65 known elements in a 'periodic table'. Fundamentally, every column in the main body of the Periodic Table is a grouping of elements that display similar chemical and physical behavior. Similar properties are therefore exhibited by elements with widely different mass. Chemical periodicity is central to the study of chemistry, and no other generalization comes close to its ability tomore » systematize and rationalize known chemical facts. With the development of atomic theory, and an understanding of the electronic structure of atoms, chemical periodicity and the periodic table now find their natural explanation in the electronic structure of atoms. Moving from left to right along any row, the elements are arranged sequentially according to nuclear charge (the atomic number). Electrons counter balance that nuclear charge, hence each successive element has one more electron in its configuration. The electron configuration, or distribution of electrons among atomic orbitals, may be determined by application of the Pauli principle (paired spin in the same orbital) and the aufbau principle (which outlines the order of filling of electrons into shells of orbitals - s, p, d, f, etc.) such that in a given atom, no two electrons may have all four quantum numbers identical. In 1939, only three elements were known to be heavier than actinium: thorium, protactinium, and uranium. All three exhibited variable oxidation states and a complex chemistry. Thorium, protactinium and uranium were assumed to be d-transition metals and were placed in the Periodic Table under hafnium, tantalum, and tungsten, respectively. By 1940, McMillan and Abelson bombarded uranium atoms with slow neutrons and successfully identified atoms of element 93, which they named neptunium after the planet Neptune. This rapidly set the stage for the discovery of the next succeeding element, plutonium (Seaborg, McMillan, Kennedy, and Wahl, 1940), named after the next planet away from the Sun, Pluto. The newly discovered elements were presumed to fit comfortably in the Periodic Table under rhenium and osmium, respectively. However, subsequent tracer chemical experiments showed that neptunium and plutonium were closer in their chemical properties to uranium than their presumed homologues, rhenium and osmium. Spectroscopic evidence also indicated that the new elements were not typical transition elements, but had f-electrons in their valence shell. Thus, several researchers, including McMillan and Wahl, and Zachariasen at Los Alamos, suggested that these elements might be part of a second inner-transition series in which the 5f-electron subshell was being filled. It was not clear, however, where the new series would begin. McMillian had proposed a 'uraninide series' that started with neptunium, but attempts to isolate elements with atomic numbers 95 and 96 based on assumed similarities to uranium were unsuccessful. Both Wahl and Zacharias en had proposed a thoride series that started with protactinium. In 1944, Seaborg proposed that the series started with thorium, and that all of the elements heavier than actinium constituted an 'actinide' series similar to the lanthanides. Because the 5f-shell began filling in the same relative position as the 4f-shell, the electronic configuration of elements in the two series would be similar. Guided by the hypothesis that elements 95 and 96 were homologues of europium and gadolinium, new experiments were designed and the elements were uniquely synthesized and separated from all others. The new elements were subsequently named americium and curium. Seaborg's 'Actinide Concept' thus played a major role in the discovery of the transplutonium elements. It provided the framework that supported synthesis, isolation, and identification of the succeeding actinide elements berkelium through lawrencium and beyond to the element with Atomic Number 118. But as research has progressed in the study of the actinide elements, it has become clear that the 5f series has a unique chemistry that is distinct from the lanthanides. One of the focal points of study in actinide research has been to better define the scope and limitations of the actinide concept. Seaborg's actinide concept of heavy element electronic structure, prediction that the actinides form a transition series analogous to the rare earth series of lanthanide elements, is now well accepted in the scientific community and included in all standard configurations of the Periodic Table.« less

Double-shelled silicon anode nanocomposite materials: A facile approach for stabilizing electrochemical performance via interface construction

NASA Astrophysics Data System (ADS)

Du, Lulu; Wen, Zhongsheng; Wang, Guanqin; Yang, Yan-E.

2018-04-01

The rapid capacity fading induced by volumetric changes is the main issue that hinders the widespread application of silicon anode materials. Thus, double-shelled silicon composite materials where lithium silicate was located between an Nb2O5 coating layer and a silicon active core were configured to overcome the chemical compatibility issues related to silicon and oxides. The proposed composites were prepared via a facile co-precipitation method combined with calcination. Transmission electron microscopy and X-ray photoelectron spectroscopy analysis demonstrated that a transition layer of lithium silicate was constructed successfully, which effectively hindered the thermal inter-diffusion between the silicon and oxide coating layers during heat treatment. The electrochemical performance of the double-shelled silicon composites was enhanced dramatically with a retained specific capacity of 1030 mAh g-1 after 200 cycles at a current density of 200 mA g-1 compared with 598 mAh g-1 for a core-shell Si@Nb2O5 composite that lacked the interface. The lithium silicate transition layer was shown to play an important role in maintaining the high electrochemical stability.

Recent progress in density functional theory

NASA Astrophysics Data System (ADS)

Truhlar, Donald

2014-03-01

Ongoing work involves several areas of density functional theory: new methods for computing electronic excitation energies, including a new way to remove spin contamination in the spin-flip Tamm-Dancoff approximation and a configuration-interaction-corrected Tamm-Dancoff Approximation for treating conical intersections; new ways to treat open-shell states, including a reinterpreted broken-symmetry method and multi-configuration Kohn-Sham theory; a new exchange-correlation functional; new tests of density functional theory against databases for electronic transition energies and molecules and solids containing metal atoms; and applications. A selection of results will be presented. I am grateful to the following collaborators for contributions to the ongoing work: Boris Averkiev, Rebecca Carlson, Laura Fernandez, Laura Gagliardi, Chad Hoyer, Francesc Illas, Miho Isegawa, Shaohong Li, Giovanni Li Manni, Sijie Luo, Dongxia Ma, Remi Maurice, Rubén Means-Pañeda, Roberto Peverati, Nora Planas, Prasenjit Seal, Pragya Verma, Bo Wang, Xuefei Xu, Ke R. Yang, Haoyu Yu, Wenjing Zhang, and Jingjing Zheng. Supported in part by the AFOSR and U.S. DOE.

Polar-Drive Experiments at the National Ignition Facility

NASA Astrophysics Data System (ADS)

Hohenberger, M.

2014-10-01

To support direct-drive inertial confinement fusion (ICF) experiments at the National Ignition Facility (NIF) in its indirect-drive beam configuration, the polar-drive (PD) concept has been proposed. It requires direct-drive-specific beam smoothing, phase plates, and repointing the NIF beams toward the equator to ensure symmetric target irradiation. First experiments testing the performance of ignition-relevant PD implosions at the NIF have been performed. The goal of these early experiments was to develop a stable, warm implosion platform to investigate laser deposition and laser-plasma instabilities at ignition-relevant plasma conditions, and to develop and validate ignition-relevant models of laser deposition and heat conduction. These experiments utilize the NIF in its current configuration, including beam geometry, phase plates, and beam smoothing. Warm, 2.2-mm-diam plastic shells were imploded with total drive energies ranging from ~ 350 to 750 kJ with peak powers of 60 to 180 TW and peak on-target intensities from 4 ×1014 to 1 . 2 ×1015 W/cm2. Results from these initial experiments are presented, including the level of hot-electron preheat, and implosion symmetry and shell trajectory inferred via self-emission imaging and backlighting. Experiments are simulated with the 2-D hydrodynamics code DRACO including a full 3-D ray trace to model oblique beams, and a model for cross-beam energy transfer (CBET). These simulations indicate that CBET affects the shell symmetry and leads to a loss of energy imparted onto the shell, consistent with the experimental data. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Sensing the quantum behaviour of magnetic nanoparticles by electron magnetic resonance.

PubMed

Fittipaldi, M; Mercatelli, R; Sottini, S; Ceci, P; Falvo, E; Gatteschi, D

2016-02-07

We have investigated Magnetic Nanoparticles (MNPs) of spinel type iron oxide (of approximately 8 nm) mineralized in the internal cavity of the bioreactor ferritin nanocage. In particular, we have used Electron Magnetic Resonance, EMR, spectroscopy and taken advantage of the capacity of the protein shells to control the size of the MNPs. EMR measurements in perpendicular and parallel configurations have been recorded at various temperatures. A model based on the giant spin is used to interpret the experimental results. The analysis indicates that the observed quantum behaviour has to be ascribed to the whole MNP and that the thermal population of excited spin states has a strong influence in the EMR behaviour of MNPs.

Larger sized wire arrays on 1.5 MA Z-pinch generator

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

Safronova, A. S., E-mail: alla@unr.edu; Kantsyrev, V. L., E-mail: alla@unr.edu; Weller, M. E., E-mail: alla@unr.edu

Experiments on the UNR Zebra generator with Load Current Multiplier (LCM) allow for implosions of larger sized wire array loads than at standard current of 1 MA. Advantages of larger sized planar wire array implosions include enhanced energy coupling to plasmas, better diagnostic access to observable plasma regions, and more complex geometries of the wire loads. The experiments with larger sized wire arrays were performed on 1.5 MA Zebra with LCM (the anode-cathode gap was 1 cm, which is half the gap used in the standard mode). In particular, larger sized multi-planar wire arrays had two outer wire planes frommore » mid-atomic-number wires to create a global magnetic field (gmf) and plasma flow between them. A modified central plane with a few Al wires at the edges was put in the middle between outer planes to influence gmf and to create Al plasma flow in the perpendicular direction (to the outer arrays plasma flow). Such modified plane has different number of empty slots: it was increased from 6 up to 10, hence increasing the gap inside the middle plane from 4.9 to 7.7 mm, respectively. Such load configuration allows for more independent study of the flows of L-shell mid-atomic-number plasma (between the outer planes) and K-shell Al plasma (which first fills the gap between the edge wires along the middle plane) and their radiation in space and time. We demonstrate that such configuration produces higher linear radiation yield and electron temperatures as well as advantages of better diagnostics access to observable plasma regions and how the load geometry (size of the gap in the middle plane) influences K-shell Al radiation. In particular, K-shell Al radiation was delayed compared to L-shell mid-atomic-number radiation when the gap in the middle plane was large enough (when the number of empty slots was increased up to ten)« less

Tailoring the morphology and luminescence of GaN/InGaN core-shell nanowires using bottom-up selective-area epitaxy

NASA Astrophysics Data System (ADS)

Nami, Mohsen; Eller, Rhett F.; Okur, Serdal; Rishinaramangalam, Ashwin K.; Liu, Sheng; Brener, Igal; Feezell, Daniel F.

2017-01-01

Controlled bottom-up selective-area epitaxy (SAE) is used to tailor the morphology and photoluminescence properties of GaN/InGaN core-shell nanowire arrays. The nanowires are grown on c-plane sapphire substrates using pulsed-mode metal organic chemical vapor deposition. By varying the dielectric mask configuration and growth conditions, we achieve GaN nanowire cores with diameters ranging from 80 to 700 nm that exhibit various degrees of polar, semipolar, and nonpolar faceting. A single InGaN quantum well (QW) and GaN barrier shell is also grown on the GaN nanowire cores and micro-photoluminescence is obtained and analyzed for a variety of nanowire dimensions, array pitch spacings, and aperture diameters. By increasing the nanowire pitch spacing on the same growth wafer, the emission wavelength redshifts from 440 to 520 nm, while increasing the aperture diameter results in a ˜35 nm blueshift. The thickness of one QW/barrier period as a function of pitch and aperture diameter is inferred using scanning electron microscopy, with larger pitches showing significantly thicker QWs. Significant increases in indium composition were predicted for larger pitches and smaller aperture diameters. The results are interpreted in terms of local growth conditions and adatom capture radius around the nanowires. This work provides significant insight into the effects of mask configuration and growth conditions on the nanowire properties and is applicable to the engineering of monolithic multi-color nanowire LEDs on a single chip.

Current profile control experiments in EXTRAP T2R

NASA Astrophysics Data System (ADS)

Brunsell, P.; Cecconello, M.; Drake, J.; Franz, P.; Malmberg, J. A.; Marrelli, L.; Martin, P.; Spizzo, G.

2002-11-01

EXTRAP T2R is a high aspect ratio (R=1.24 m, a = 0.183 m) reversed-field pinch device, characterised by a double, thin shell system. The simultaneous presence of many m=1, |n| > 11 tearing modes is responsible for a magnetic field turbulence, which is believed to produce the rather high energy and particle transport that is observed in this type of magnetic configuration. In this paper first results from current profile control experiments (PPCD) in a thin shell device are shown. When an edge poloidal electric field is transiently applied, an increase of the electron temperature and of the electron density is seen, which is consistent with an increase of the thermal content of the plasma. At the same time, the soft x-ray emission, measured with a newly installed miniaturised camera, shows a peaking of the profile in the core. Furthermore, the amplitudes of the m=1 tearing modes are reduced and and the rotation velocities increase during PPCD, which is also consistent with a reduction of magnetic turbulence and a heating of the plasma

Architecture engineering toward highly active palladium integrated titanium dioxide yolk-double-shell nanoreactor for catalytic applications

NASA Astrophysics Data System (ADS)

Liu, Baocang; Wang, Qin; Yu, Shengli; Jing, Peng; Liu, Lixia; Xu, Guangran; Zhang, Jun

2014-09-01

Rational design of the hierarchical architecture of a material with well controlled functionality is crucially important for improving its properties. In this paper, we present the general strategies for rationally designing and constructing three types of hierarchical Pd integrated TiO2 double-shell architectures, i.e. yolk-double-shell TiO2 architecture (Pd@TiO2/Pd@TiO2) with yolk-type Pd nanoparticles residing inside the central cavity of the hollow TiO2 structure; ultrafine Pd nanoparticles homogenously dispersed on both the external and internal surfaces of the inner TiO2 shell; and double-shell TiO2 architecture (@TiO2/Pd@TiO2) with Pd nanoparticles solely loaded on the external surface of the inner TiO2 shell, and double-shell TiO2 architecture (@TiO2@Pd@TiO2) with Pd nanoparticles dispersed in the interlayer space of double TiO2 shells, via newly developed Pd2+ ion-diffusion and Pd sol impregnation methodologies. These architectures are well controlled in structure, size, morphology, and configuration with Pd nanoparticles existing in various locations. Owing to the variable synergistic effects arising from the location discrepancies of Pd nanoparticle in the architectures, they exhibit remarkable variations in catalytic activity. In particular, different from previously reported yolk-shell structures, the obtained yolk-double-shell Pd@TiO2/Pd@TiO2 architecture, which is revealed for the first time, possesses a uniform hierarchical structure, narrow size distribution, and good monodispersibility, and it creates two Pd-TiO2 interfaces on the external and internal surfaces of the inner TiO2 shell, leading to the strongest synergistic effect of Pd nanoparticles with TiO2 shell. Furthermore, the interlayer chamber between the double TiO2 shells connecting with the central cavity of the hollow TiO2 structure through the mesoporous TiO2 wall forms a nanoreactor for enriching the reactants and preventing the deletion of Pd nanoparticles during the reaction, thus greatly accelerating the reaction speed. Owing to its structural features, yolk-double-shell Pd@TiO2/Pd@TiO2 architecture exhibits extremely high catalytic performance on the Suzuki-Miyaura coupling reaction. The synthetic methodologies are robust for fabricating double-shell architectures with various configurations for applications such as in catalysis, drug delivery, and medicine release. The obtained double-shell architectures may be used as novel catalyst systems with highly efficient catalytic performance for other catalytic reactions.Rational design of the hierarchical architecture of a material with well controlled functionality is crucially important for improving its properties. In this paper, we present the general strategies for rationally designing and constructing three types of hierarchical Pd integrated TiO2 double-shell architectures, i.e. yolk-double-shell TiO2 architecture (Pd@TiO2/Pd@TiO2) with yolk-type Pd nanoparticles residing inside the central cavity of the hollow TiO2 structure; ultrafine Pd nanoparticles homogenously dispersed on both the external and internal surfaces of the inner TiO2 shell; and double-shell TiO2 architecture (@TiO2/Pd@TiO2) with Pd nanoparticles solely loaded on the external surface of the inner TiO2 shell, and double-shell TiO2 architecture (@TiO2@Pd@TiO2) with Pd nanoparticles dispersed in the interlayer space of double TiO2 shells, via newly developed Pd2+ ion-diffusion and Pd sol impregnation methodologies. These architectures are well controlled in structure, size, morphology, and configuration with Pd nanoparticles existing in various locations. Owing to the variable synergistic effects arising from the location discrepancies of Pd nanoparticle in the architectures, they exhibit remarkable variations in catalytic activity. In particular, different from previously reported yolk-shell structures, the obtained yolk-double-shell Pd@TiO2/Pd@TiO2 architecture, which is revealed for the first time, possesses a uniform hierarchical structure, narrow size distribution, and good monodispersibility, and it creates two Pd-TiO2 interfaces on the external and internal surfaces of the inner TiO2 shell, leading to the strongest synergistic effect of Pd nanoparticles with TiO2 shell. Furthermore, the interlayer chamber between the double TiO2 shells connecting with the central cavity of the hollow TiO2 structure through the mesoporous TiO2 wall forms a nanoreactor for enriching the reactants and preventing the deletion of Pd nanoparticles during the reaction, thus greatly accelerating the reaction speed. Owing to its structural features, yolk-double-shell Pd@TiO2/Pd@TiO2 architecture exhibits extremely high catalytic performance on the Suzuki-Miyaura coupling reaction. The synthetic methodologies are robust for fabricating double-shell architectures with various configurations for applications such as in catalysis, drug delivery, and medicine release. The obtained double-shell architectures may be used as novel catalyst systems with highly efficient catalytic performance for other catalytic reactions. Electronic supplementary information (ESI) available: Synthetic schemes, TEM, SEM, XRD, FTIR, UV-DRS spectra, TPR, and catalytic data. See DOI: 10.1039/c4nr02692f

Germanium Nanowires-in-Graphite Tubes via Self-Catalyzed Synergetic Confined Growth and Shell-Splitting Enhanced Li-Storage Performance.

PubMed

Sun, Yong; Jin, Shuaixing; Yang, Guowei; Wang, Jing; Wang, Chengxin

2015-04-28

Despite the high theoretical capacity, pure Ge has various difficulties such as significant volume expansion and electron and Li(+) transfer problems, when applied as anode materials in lithium ion battery (LIB), for which the solution would finally rely on rational design like advanced structures and available hybrid. Here in this work, we report a one-step synthesis of Ge nanowires-in-graphite tubes (GNIGTs) with the liquid Ge/C synergetic confined growth method. The structure exhibits impressing LIB behavior in terms of both cyclic stability and rate performance. We found the semiclosed graphite shell with thickness of ∼50 layers experience an interesting splitting process that was driven by electrolyte diffusion, which occurs before the Ge-Li alloying plateau begins. Two types of different splitting mechanism addressed as "inside-out"/zipper effect and "outside-in" dominate this process, which are resulted from the SEI layer growing longitudinally along the Ge-graphite interface and the lateral diffusion of Li(+) across the shell, respectively. The former mechanism is the predominant way driving the initial shell to split, which behaves like a zipper with SEI layer as invisible puller. After repeated Li(+) insertion/exaction, the GNIGTs configuration is finally reconstructed by forming Ge nanowires-thin graphite strip hybrid, both of which are in close contact, resulting in enormous enchantment to the electrons/Li(+) transport. These features make the structures perform well as anode material in LIB. We believe both the progress in 1D assembly and the structure evolution of this Ge-C composite would contribute to the design of advanced LIB anode materials.

Elastic stability of cylindrical shells with soft elastic cores: Biomimicking natural tubular structures

NASA Astrophysics Data System (ADS)

Karam, Gebran Nizar

1994-01-01

Thin walled cylindrical shell structures are widespread in nature: examples include plant stems, porcupine quills, and hedgehog spines. All have an outer shell of almost fully dense material supported by a low density, cellular core. In nature, all are loaded in combination of axial compression and bending: failure is typically by buckling. Natural structures are often optimized. Here we have analyzed the elastic buckling of a thin cylindrical shell supported by an elastic core to show that this structural configuration achieves significant weight saving over a hollow cylinder. The results of the analysis are compared with data from an extensive experimental program on uniaxial compression and four point bending tests on silicone rubber shells with and without compliant foam cores. The analysis describes the results of the mechanical tests well. Characterization of the microstructures of several natural tubular structures with foamlike cores (plant stems, quills, and spines) revealed them to be close to the optimal configurations predicted by the analytical model. Biomimicking of natural cylindrical shell structures and evolutionary design processes may offer the potential to increase the mechanical efficiency of engineering cylindrical shells.

Binder-free ZnO@ZnSnO3 quantum dots core-shell nanorod array anodes for lithium-ion batteries

NASA Astrophysics Data System (ADS)

Tan, Hsiang; Cho, Hsun-Wei; Wu, Jih-Jen

2018-06-01

In this work, ZnSnO3 quantum dots (QDs), instead of commonly used conductive carbon, are grown on the ZnO nanorod (NR) array to construct the binder-free ZnO@ZnSnO3 QDs core-shell NR array electrode on carbon cloth for lithium-ion battery. The ZnO@ZnSnO3 QDs core-shell NR array electrode exhibits excellent lithium storage performance with an improved cycling performance and superior rate capability compared to the ZnO NR array electrode. At a current density of 200 mAg-1, 15.8% capacity loss is acquired in the ZnO@ZnSnO3 QDs core-shell NR array electrode after 110 cycles with capacity retention of 1073 mAhg-1. Significant increases in reversible capacities from 340 to 545 mAhg-1 and from 95 to 390 mAhg-1 at current densities of 1000 and 2000 mAg-1, respectively, are achieved as the ZnO NR arrays are coated with the ZnSnO3 QD shells. The remarkably improved electrochemical performances result from that the configuration of binder-free ZnO@ZnSnO3 QDs core-shell NR array electrode not only facilitates the charge transfer through the solid electrolyte interface and the electronic/ionic conduction boundary as well as lithium ion diffusion but also effectively accommodates the volume change during repeated charge/discharge processes.

The long-range shelling of Paris and physical chemistry problems of extremely long-range firing

NASA Astrophysics Data System (ADS)

Stettbacher, A.

1986-04-01

The 128-km long-range artillery shelling of Paris is discussed considering its physical and chemical make-up from the vantage point of the technology in 1919. It compares this shelling with a hypothetical 240-km shelling and concludes that the most important influence on shelling range distance to be air resistance. The amount of air resistance and the resulting velocity deceleration depend on the air's density and the shell's velocity and configuration.

Closed-Shell Polycyclic Aromatic Hydrocarbon Cations: A New Category of Interstellar Polycyclic Aromatic Hydrocarbons

NASA Technical Reports Server (NTRS)

Hudgins, Douglas M.; Bauschlicher, Charles W., Jr.; Allamandola, Louis J.; DeVincenzi, Donald (Technical Monitor)

2001-01-01

Density functional theory has been employed to calculate the harmonic frequencies and intensities of a range of polycyclic aromatic hydrocarbon (PAH) cations that explore both size and electronic structure effects of the infrared spectroscopic properties of these species. The sample extends the size range of PAH species considered to more than 50 carbon atoms and includes several representatives from each of two heretofore unexplored categories of PAH cations: (1) fully benzenoid PAH cations whose carbon skeleton is composed of an odd number of carbon atoms (C(sub odd) PAHs); and (2) protonated PAH cations (HPAH+). Unlike the radical electronic structures of the PAH cations that have been the subject of previous theoretical and experimental work, the species in these two classes have a closed-shell electronic configuration. The calculated spectra of circumcoronene, C54H18 in both neutral and (radical) cationic form are also reported and compared with those of the other species. Overall, the C(sub odd) PAHs spectra are dominated by strong CC stretching modes near 1600 cm(exp -1) and display spectra that are remarkably insensitive to molecular size. The HPAH+ species evince a more complex spectrum consistent with the added contributions of aliphatic modes and their generally lower symmetry. Finally, for both classes of closed-shell cations, the intensity of the aromatic CH stretching modes is found to increase with molecular size far out of proportion with the number of CH groups, approaching a value more typical of neutral PAHs for the largest species studied.

Inner-shell radiation from wire array implosions on the Zebra generator

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

Ouart, N. D.; Giuliani, J. L.; Dasgupta, A.

2014-03-15

Implosions of brass wire arrays on Zebra have produced L-shell radiation as well as inner-shell Kα and Kβ transitions. The L-shell radiation comes from ionization stages around the Ne-like charge state that is largely populated by a thermal electron energy distribution function, while the K-shell photons are a result of high-energy electrons ionizing or exciting an inner-shell (1s) electron from ionization stages around Ne-like. The K- and L-shell radiations were captured using two time-gated and two axially resolved time-integrated spectrometers. The electron beam was measured using a Faraday cup. A multi-zone non-local thermodynamic equilibrium pinch model with radiation transport ismore » used to model the x-ray emission from experiments for the purpose of obtaining plasma conditions. These plasma conditions are used to discuss some properties of the electron beam generated by runaway electrons. A simple model for runaway electrons is examined to produce the Kα radiation, but it is found to be insufficient.« less

Shell-model method for Gamow-Teller transitions in heavy deformed odd-mass nuclei

NASA Astrophysics Data System (ADS)

Wang, Long-Jun; Sun, Yang; Ghorui, Surja K.

2018-04-01

A shell-model method for calculating Gamow-Teller (GT) transition rates in heavy deformed odd-mass nuclei is presented. The method is developed within the framework of the projected shell model. To implement the computation requirement when many multi-quasiparticle configurations are included in the basis, a numerical advancement based on the Pfaffian formula is introduced. With this new many-body technique, it becomes feasible to perform state-by-state calculations for the GT nuclear matrix elements of β -decay and electron-capture processes, including those at high excitation energies in heavy nuclei which are usually deformed. The first results, β- decays of the well-deformed A =153 neutron-rich nuclei, are shown as the example. The known log(f t ) data corresponding to the B (GT- ) decay rates of the ground state of 153Nd to the low-lying states of 153Pm are well described. It is further shown that the B (GT) distributions can have a strong dependence on the detailed microscopic structure of relevant states of both the parent and daughter nuclei.

Self-Assembled Core-Shell CdTe/Poly(3-hexylthiophene) Nanoensembles as Novel Donor-Acceptor Light-Harvesting Systems.

PubMed

Istif, Emin; Kagkoura, Antonia; Hernandez-Ferrer, Javier; Stergiou, Anastasios; Skaltsas, Theodosis; Arenal, Raul; Benito, Ana M; Maser, Wolfgang K; Tagmatarchis, Nikos

2017-12-27

The self-assembly of novel core-shell nanoensembles consisting of regioregular poly(3-hexylthiophene) nanoparticles (P3HT NPs ) of 100 nm as core and semiconducting CdTe quantum dots (CdTe QDs ) as shell with a thickness of a few tens of nanometers was accomplished by employing a reprecipitation approach. The structure, morphology, and composition of CdTe QDs /P3HT NPs nanoensembles were confirmed by high-resolution scanning transmission microscopy and dynamic light-scattering studies. Intimate interface contact between the CdTe QDs shell and the P3HT NPs core leads to the stabilization of the CdTe QDs /P3HT NPs nanoensemble as probed by the steady-state absorption spectroscopy. Effective quenching of the characteristic photoluminescence of CdTe QDs at 555 nm, accompanied by simultaneous increase in emission of P3HT NPs at 660 and 720 nm, reveals photoinduced charge-transfer processes. Probing the redox properties of films of CdTe QDs /P3HT NPs further proves the formation of a stabilized core-shell system in the solid state. Photoelectrochemical assays on CdTe QDs /P3HT NPs films show a reversible on-off photoresponse at a bias voltage of +0.8 V with a 3 times increased photocurrent compared to CdTe QDs . The improved charge separation is directly related to the unique core-shell configuration, in which the outer CdTe QDs shell forces the P3HT NPs core to effectively act as electron acceptor. The creation of novel donor-acceptor core-shell hybrid materials via self-assembly is transferable to other types of conjugated polymers and semiconducting nanoparticles. This work, therefore, opens new pathways for the design of improved optoelectronic devices.

Simulations of Ar gas-puff Z-pinch radiation sources with double shells and central jets on the Z generator

NASA Astrophysics Data System (ADS)

Tangri, V.; Harvey-Thompson, A. J.; Giuliani, J. L.; Thornhill, J. W.; Velikovich, A. L.; Apruzese, J. P.; Ouart, N. D.; Dasgupta, A.; Jones, B.; Jennings, C. A.

2016-10-01

Radiation-magnetohydrodynamic simulations using the non-local thermodynamic equilibrium Mach2-Tabular Collisional-Radiative Equilibrium code in (r, z) geometry are performed for two pairs of recent Ar gas-puff Z-pinch experiments on the refurbished Z generator with an 8 cm diameter nozzle. One pair of shots had an outer-to-inner shell mass ratio of 1:1.6 and a second pair had a ratio of 1:1. In each pair, one of the shots had a central jet. The experimental trends in the Ar K-shell yield and power are reproduced in the calculations. However, the K-shell yield and power are significantly lower than the other three shots for the case of a double-shell puff of 1:1 mass ratio and no central jet configuration. Further simulations of a hypothetical experiment with the same relative density profile of this configuration, but higher total mass, show that the coupled energy from the generator and the K-shell yield can be increased to levels achieved in the other three configurations, but not the K-shell power. Based on various measures of effective plasma radius, the compression in the 1:1 mass ratio and no central jet case is found to be less because the plasma inside the magnetic piston is hotter and of lower density. Because of the reduced density, and the reduced radiation cooling (which is proportional to the square of the density), the core plasma is hotter. Consequently, for the 1:1 outer-to-inner shell mass ratio, the load mass controls the yield and the center jet controls the power.

Vibrations of cantilevered circular cylindrical shells Shallow versus deep shell theory

NASA Technical Reports Server (NTRS)

Lee, J. K.; Leissa, A. W.; Wang, A. J.

1983-01-01

Free vibrations of cantilevered circular cylindrical shells having rectangular planforms are studied in this paper by means of the Ritz method. The deep shell theory of Novozhilov and Goldenveizer is used and compared with the usual shallow shell theory for a wide range of shell parameters. A thorough convergence study is presented along with comparisons to previously published finite element solutions and experimental results. Accurately computed frequency parameters and mode shapes for various shell configurations are presented. The present paper appears to be the first comprehensive study presenting rigorous comparisons between the two shell theories in dealing with free vibrations of cantilevered cylindrical shells.

Computational quest for spherical C12B68 fullerenes with "magic" π-electrons and quasi-planar tetra-coordinated carbon.

PubMed

Li, Fengyu; Jiang, De-en; Chen, Zhongfang

2014-02-01

Inspired by the exciting properties of B80 clusters and the novel chemical bonding of planar tetra-coordinated carbon (ptC), we computationally investigated C12B68 clusters by substituting 12 boron atoms to 12 carbon in the B80 framework. Three types of C12B68 configurations, namely core-shell, boron-trapped and fullerene-like, were examined. The fullerene-like C12B68 clusters are featured with multiple quasi-planar tetra-coordinated carbon moieties; though with "magic" (72) number of electrons, they are not highly aromatic due to the limitations of Hirsch's rule for clusters with more than 50 π electrons. These C12B68 fullerenes are not global minima, but the appreciable HOMO-LUMO gaps, spherical aromaticity, and the thermal stability indicate their reasonable stabilities.

Multi-parameter optimization of piezoelectric actuators for multi-mode active vibration control of cylindrical shells

NASA Astrophysics Data System (ADS)

Hu, K. M.; Li, Hua

2018-07-01

A novel technique for the multi-parameter optimization of distributed piezoelectric actuators is presented in this paper. The proposed method is designed to improve the performance of multi-mode vibration control in cylindrical shells. The optimization parameters of actuator patch configuration include position, size, and tilt angle. The modal control force of tilted orthotropic piezoelectric actuators is derived and the multi-parameter cylindrical shell optimization model is established. The linear quadratic energy index is employed as the optimization criterion. A geometric constraint is proposed to prevent overlap between tilted actuators, which is plugged into a genetic algorithm to search the optimal configuration parameters. A simply-supported closed cylindrical shell with two actuators serves as a case study. The vibration control efficiencies of various parameter sets are evaluated via frequency response and transient response simulations. The results show that the linear quadratic energy indexes of position and size optimization decreased by 14.0% compared to position optimization; those of position and tilt angle optimization decreased by 16.8%; and those of position, size, and tilt angle optimization decreased by 25.9%. It indicates that, adding configuration optimization parameters is an efficient approach to improving the vibration control performance of piezoelectric actuators on shells.

Electron-deuteron DIS with spectator tagging at EIC: Development of theoretical framework

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

Cosyn, Wim B.; Guzey, Vadim A.; Sargsian, Misak M.

2016-03-01

An Electron-Ion Collider (EIC) would enable next-generation measurements of deep-inelastic scattering (DIS) on the deuteron with detection of a forward-moving nucleon (p, n) and measurement of its recoil momentum ("spectator tagging''). Such experiments offer full control of the nuclear configuration during the high-energy process and can be used for precision studies of the neutron's partonic structure and its spin dependence, nuclear modifications of partonic structure, and nuclear shadowing at small x. We review the theoretical description of spectator tagging at EIC energies (light-front nuclear structure, on-shell extrapolation in the recoil nucleon momentum, final-state interactions, diffractive effects at small x) andmore » report about on-going developments.« less

K-shell Photoionization of Na-like to Cl-like Ions of Mg, Si, S, Ar, and Ca

NASA Technical Reports Server (NTRS)

Witthoeft, M. C.; Garcia, J.; Kallman, T. R.; Bautista, M. A.; Mendoza, C.; Palmeri, P.; Quinet, P.

2010-01-01

We present R-matrix calculations of photoabsorption and photoionization cross sections across the K edge of Mg, Si, S, Ar, and Ca ions with more than 10 electrons. The calculations include the effects of radiative and Auger damping by means of an optical potential. The wave functions are constructed from single-electron. orbital bases obtained using a Thomas-Fermi-Dirac statistical model potential. Configuration interaction is considered among all states up to n = 3. The damping processes affect the resonances converging to the K-thresholds causing them to display symmetric profiles of constant width that smear the otherwise sharp edge at the photoionization threshold. These data are important for the modeling of features found in photoionized plasmas.

Electron impact ionization from p-orbital targets

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Alfaz Uddin, M.

2006-05-01

Electron impact ionization cross sections are evaluated using a modified version [1] of the BELL formula [2] for a wide range of isoelectronic targets, ranging from Li to Ne targets with both the open and closed shell configurations. In this report the MBELL parameters are generalized for treating the orbital quantum numbers nl dependency; its accuracy has been tested by evaluating cross sections for a wider range of species and energies. Details will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 012708 (2005). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

Primary and secondary particle contributions to the depth dose distribution in a phantom shielded from solar flare and Van Allen protons

NASA Technical Reports Server (NTRS)

Santoro, R. T.; Claiborne, H. C.; Alsmiller, R. G., Jr.

1972-01-01

Calculations have been made using the nucleon-meson transport code NMTC to estimate the absorbed dose and dose equivalent distributions in astronauts inside space vehicles bombarded by solar flare and Van Allen protons. A spherical shell shield of specific radius and thickness with a 30-cm-diam. tissue ball at the geometric center was used to simulate the spacecraft-astronaut configuration. The absorbed dose and the dose equivalent from primary protons, secondary protons, heavy nuclei, charged pions, muons, photons, and positrons and electrons are given as a function of depth in the tissue phantom. Results are given for solar flare protons with a characteristic rigidity of 100 MV and for Van Allen protons in a 240-nautical-mile circular orbit at 30 degree inclination angle incident on both 20-g/sq cm-thick aluminum and polyethylene spherical shell shields.

Theoretical investigation of existence of meta-stability in iron and cobalt clusters

NASA Astrophysics Data System (ADS)

Berry, Habte Dulla; Zhang, Qinfang; Wang, Baolin

2018-03-01

Nowadays considerable attention has been given for researches on magnetic properties of transition metal clusters (specifically FeN and CoN). This is because these clusters offer big hopes for the possibility of presenting significant magnetic anisotropy energy which is critical for technological applications. This study intends to find out the causes for the existence of the two states (ground and meta-stable) in Iron and Cobalt clusters. The study also explains the role of valence electrons for the existence of magnetism in the two states by using the concept of ionization potential, electron dipole polarizabilities, chemical hardness and softness of the clusters. Assuming that, when all itinerant electrons are at s-level and also at the d-level (ns = n andns → 0.) the ground state and meta-stable state energies with distinct energy minima are (Egs = l / 2 n +εc n - 2μB hn andEms =εd n - gμB hn) respectively. The findings also showed that polarizability of small cluster of the specified elements are increased compared with the bulk value, which means that there is an effective increase in the cluster radius due to the spilling out of the electronic charge. Furthermore, it is obvious that 4s electrons are more delocalized than the 3d electrons so that they spill out more than the 3d electrons. This leads to the conclusion that 4s electrons are primarily responsible for the enhanced polarizabilities and for shell structure effects. This indicates that polarizability at the meta-stable state is less than that of the ground state i.e. the meta-stable state loses its s electron. Therefore the two minima represent a ground state of configuration 3 d↑5 3 d↓ 2 + δ 4s 2 - δ with energy Egs and meta-stable state of configuration 3 d↑5 3 d↓ 3 + δ 4s 1 - δ with energy Ems for Co clusters and a ground state configuration 3 d↑5 3 d↓ 1 + δ 4s 2 - δ with energy Egs an meta-stable state of configuration 3 d↑5 3 d↓ 2 + δ 4s 1 - δ with energy Ems for Fe clusters. Hence, the existence of the two states (meta-stable & ground state) is due to the large disproportion in electronic configurations of the two clusters at their respective states. Furthermore, the chemical hardness and softness of the clusters also provide evidence for the existence of stability of the two states depending on the cluster size.

Excitonic pathway to photoinduced magnetism in colloidal nanocrystals with nonmagnetic dopants

NASA Astrophysics Data System (ADS)

Pinchetti, Valerio; Di, Qiumei; Lorenzon, Monica; Camellini, Andrea; Fasoli, Mauro; Zavelani-Rossi, Margherita; Meinardi, Francesco; Zhang, Jiatao; Crooker, Scott A.; Brovelli, Sergio

2018-02-01

Electronic doping of colloidal semiconductor nanostructures holds promise for future device concepts in optoelectronic and spin-based technologies. Ag+ is an emerging electronic dopant in iii-v and ii-vi nanostructures, introducing intragap electronic states optically coupled to the host conduction band. With its full 4d shell Ag+ is nonmagnetic, and the dopant-related luminescence is ascribed to decay of the conduction-band electron following transfer of the photoexcited hole to Ag+. This optical activation process and the associated modification of the electronic configuration of Ag+ remain unclear. Here, we trace a comprehensive picture of the excitonic process in Ag-doped CdSe nanocrystals and demonstrate that, in contrast to expectations, capture of the photohole leads to conversion of Ag+ to paramagnetic Ag2+. The process of exciton recombination is thus inextricably tied to photoinduced magnetism. Accordingly, we observe strong optically activated magnetism and diluted magnetic semiconductor behaviour, demonstrating that optically switchable magnetic nanomaterials can be obtained by exploiting excitonic processes involving nonmagnetic impurities.

Electronic transport properties of inner and outer shells in near ohmic-contacted double-walled carbon nanotube transistors

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

Zhang, Yuchun; Zhou, Liyan; Zhao, Shangqian

2014-06-14

We investigate electronic transport properties of field-effect transistors based on double-walled carbon nanotubes, of which inner shells are metallic and outer shells are semiconducting. When both shells are turned on, electron-phonon scattering is found to be the dominant phenomenon. On the other hand, when outer semiconducting shells are turned off, a zero-bias anomaly emerges in the dependence of differential conductance on the bias voltage, which is characterized according to the Tomonaga-Luttinger liquid model describing tunneling into one-dimensional materials. We attribute these behaviors to different contact conditions for outer and inner shells of the double-walled carbon nanotubes. A simple model combiningmore » Luttinger liquid model for inner metallic shells and electron-phonon scattering in outer semiconducting shells is given here to explain our transport data at different temperatures.« less

Neon in ultrashort and intense x-rays from free electron lasers

NASA Astrophysics Data System (ADS)

Buth, Christian; Beerwerth, Randolf; Obaid, Razib; Berrah, Nora; Cederbaum, Lorenz S.; Fritzsche, Stephan

2018-03-01

We theoretically examine neon atoms in ultrashort and intense x-rays from free electron lasers and compare our results with data from experiments conducted at the Linac Coherent Light Source. For this purpose, we treat in detail the electronic structure in all possible nonrelativistic cationic configurations using a relativistic multiconfiguration approach. The interaction with the x-rays is described in rate-equation approximation. To understand the mechanisms of the interaction, a path analysis is devised which allows us to investigate what sequences of photoionization and decay processes lead to a specific configuration and with what probability. Thereby, we uncover a connection to the mathematics of graph theory and formal languages. In detail, we study the ion yields and find that plain rate equations do not provide a satisfactory description. We need to extend the rate equations for neon to incorporate double Auger decay of a K-shell vacancy and photoionization shake off for neutral neon. Shake off is included for valence and core ionization; the former has hitherto been overlooked but has important consequences for the ion yields from an x-ray energy below the core ionization threshold. Furthermore, we predict the photon yields from XUV and x-ray fluorescence these allow one insights into the configurations populated by the interaction with the x-rays. Finally, we discover that inaccuracies in those Auger decay widths employed in previous studies have only a minor influence on ion and photon yields.

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Koopmans' theorem in the Hartree-Fock method. General formulation

NASA Astrophysics Data System (ADS)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.

Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

PubMed

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

2016-07-07

An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

Contributions from inner and outer shell electron energies to reaction heats for C/sub 1/, C/sub 2/, and C/sub 3/ hydrocarbons

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

George, P.; Bock, C.W.; Trachtman, M.

1979-04-01

The expectation energy values E/sub k/, V/sub ee/, V/sub nn/, V/sub en/, and E/sub T/ have been calculated for H/sub 2/ and the C/sub 1/, C/sub 2/, and C/sub 3/ hydrocarbons using a (9,5) basis set and the experimental geometries. Treating the theoretical reaction heat, ..delta..E/sub T/, as the resultant of the nuclear repulsion term, ..delta..V/sub nn/, and the net electron energy term, ..delta..E/sub elec/ = ..delta..E/sub k/ + ..delta..V/sub ee/ + ..delta..V/sub en/, the contribution of inner and outer shell electron energies to ..delta..E/sub elec/, and hence to ..delta..E/sub T/, has been calculated for a large number of hydrocarbonmore » reactions by evaluating the Coulson--Neilson energies eta/sub i/, where eta/sub i/ = E/sub elec/. For the vast majority of reactions, 67/84, the change in inner shell electron energy, (..delta sigma..eta/sub i/)/sub inner/, accounts for more than 10% of ..delta..E/sub elec/, in many cases being as high as 20-35%. Furthermore, in addition to these cases in which the change in inner shell electron energy serves to augment (significantly) the change in outer shell electron energy, there are other cases in which the change in inner shell electron energy either exceeds in magnitude the change in outer shell energy, or is even opposite in sign, indicative of inner and outer shell electrons acting contrariwise. Inner shell electron energies contribute to the reaction heats because they are structure dependent, like the more familiar orbital energies epsilon, but the dependence is of a different kind.« less

Meshless analysis of shear deformable shells: the linear model

NASA Astrophysics Data System (ADS)

Costa, Jorge C.; Tiago, Carlos M.; Pimenta, Paulo M.

2013-10-01

This work develops a kinematically linear shell model departing from a consistent nonlinear theory. The initial geometry is mapped from a flat reference configuration by a stress-free finite deformation, after which, the actual shell motion takes place. The model maintains the features of a complete stress-resultant theory with Reissner-Mindlin kinematics based on an inextensible director. A hybrid displacement variational formulation is presented, where the domain displacements and kinematic boundary reactions are independently approximated. The resort to a flat reference configuration allows the discretization using 2-D Multiple Fixed Least-Squares (MFLS) on the domain. The consistent definition of stress resultants and consequent plane stress assumption led to a neat formulation for the analysis of shells. The consistent linear approximation, combined with MFLS, made possible efficient computations with a desired continuity degree, leading to smooth results for the displacement, strain and stress fields, as shown by several numerical examples.

Quantum interferometer based on GaAs/InAs core/shell nanowires connected to superconducting contacts

NASA Astrophysics Data System (ADS)

Haas, F.; Dickheuer, S.; Zellekens, P.; Rieger, T.; Lepsa, M. I.; Lüth, H.; Grützmacher, D.; Schäpers, Th

2018-06-01

An interferometer structure was realized based on a GaAs/InAs core/shell nanowire and Nb superconducting electrodes. Two pairs of Nb contacts are attached to the side facets of the nanowire allowing for carrier transport in three different orientations. Owing to the core/shell geometry, the current flows in the tubular conductive InAs shell. In transport measurements with superconducting electrodes directly facing each other, indications of a Josephson supercurrent are found. In contrast for junctions in diagonal and longitudinal configuration a deficiency current is observed, owing to the weaker coupling on longer distances. By applying a magnetic field along the nanowires axis pronounced h/2e flux-periodic oscillations are measured in all three contact configurations. The appearance of these oscillations is explained in terms of interference effects in the Josephson supercurrent and long-range phase-coherent Andreev reflection.

Dock 'n roll: folding of a silk-inspired polypeptide into an amyloid-like beta solenoid.

PubMed

Zhao, Binwu; Cohen Stuart, Martien A; Hall, Carol K

2016-04-20

Polypeptides containing the motif ((GA)mGX)n occur in silk and have a strong tendency to self-assemble. For example, polypeptides containing (GAGAGAGX)n, where X = G or H have been observed to form filaments; similar sequences but with X = Q have been used in the design of coat proteins (capsids) for artificial viruses. The structure of the (GAGAGAGX)m filaments has been proposed to be a stack of peptides in a β roll structure with the hydrophobic side chains pointing outwards (hydrophobic shell). Another possible configuration, a β roll or β solenoid structure which has its hydrophobic side chains buried inside (hydrophobic core) was, however, overlooked. We perform ground state analysis as well as atomic-level molecular dynamics simulations, both on single molecules and on two-molecule stacks of the silk-inspired sequence (GAGAGAGQ)10, to decide whether the hydrophobic core or the hydrophobic shell configuration is the most stable one. We find that a stack of two hydrophobic core molecules is energetically more favorable than a stack of two hydrophobic shell molecules. A shell molecule initially placed in a perfect β roll structure tends to rotate its strands, breaking in-plane hydrogen bonds and forming out-of-plane hydrogen bonds, while a core molecule stays in the β roll structure. The hydrophobic shell structure has type II' β turns whereas the core configuration has type II β turns; only the latter secondary structure agrees well with solid-state NMR experiments on a similar sequence (GA)15. We also observe that the core stack has a higher number of intra-molecular hydrogen bonds and a higher number of hydrogen bonds between stack and water than the shell stack. Hence, we conclude that the hydrophobic core configuration is the most likely structure. In the stacked state, each peptide has more intra-molecular hydrogen bonds than a single folded molecule, which suggests that stacking provides the extra stability needed for molecules to reach the folded state.

A core–shell electrode for dynamically and statically stable Li–S battery chemistry

DOE PAGES

Chung, Sheng-Heng; Chang, Chi-Hao; Manthiram, Arumugam

2016-08-17

Sulfur is an appealing cathode material for establishing advanced lithium batteries as it offers a high theoretical capacity of 1675 mA h g -1 at low material and operating costs. However, the lithium–sulfur (Li–S) electrochemical cells face several formidable challenges arising from both the materials chemistry (e.g., low electrochemical utilization of sulfur and severe polysulfide diffusion) and battery chemistry (e.g., dynamic and static instability and low sulfur loadings). Here in this study, we present the design of a core–shell cathode with a pure sulfur core shielded within a conductive shell-shaped electrode. The new electrode configuration allows Li–S cells to loadmore » with a high amount of sulfur (sulfur loadings of up to 30 mg cm -2 and sulfur content approaching 70 wt%). The core–shell cathodes demonstrate a superior dynamic and static electrochemical stability in Li–S cells. The high-loading cathodes exhibit (i) a high sulfur utilization of up to 97% at C/20–C/2 rates and (ii) a low self-discharge during long-term cell storage for a three-month rest period and at different cell-storage conditions. Finally, a polysulfide-trap cell configuration is designed to evidence the eliminations of polysulfide diffusion and to investigate the relationship between the electrode configuration and electrochemical characteristics. Finally, the comprehensive analytical results based on the high-loading cathodes suggest that (i) the core–shell cathode is a promising solution for designing highly reversible Li–S cells and (ii) the polysulfide-trap cell configuration is a viable approach to qualitatively evaluating the presence or absence of polysulfide diffusion.« less

Blended-Wing-Body (BWB) Fuselage Structural Design for Weight Reduction

NASA Technical Reports Server (NTRS)

Mukhopadhyay, V.

2005-01-01

Structural analysis and design of efficient pressurized fuselage configurations for the advanced Blended-Wing-Body (BWB) flight vehicle is a challenging problem. Unlike a conventional cylindrical pressurized fuselage, stress level in a box type BWB fuselage is an order of magnitude higher, because internal pressure primarily results in bending stress instead of skin-membrane stress. In addition, resulting deformation of aerodynamic surface could significantly affect performance advantages provided by lifting body. The pressurized composite conformal multi-lobe tanks of X-33 type space vehicle also suffered from similar problem. In the earlier BWB design studies, Vaulted Ribbed Shell (VLRS), Flat Ribbed Shell (FRS); Vaulted shell Honeycomb Core (VLHC) and Flat sandwich shell Honeycomb Core (FLHC) concepts were studied. The flat and vaulted ribbed shell concepts were found most efficient. In a recent study, a set of composite sandwich panel and cross-ribbed panel were analyzed. Optimal values of rib and skin thickness, rib spacing, and panel depth were obtained for minimal weight under stress and buckling constraints. In addition, a set of efficient multi-bubble fuselage (MBF) configuration concept was developed. The special geometric configuration of this concept allows for balancing internal cabin pressure load efficiently, through membrane stress in inner-stiffened shell and inter-cabin walls, while the outer-ribbed shell prevents buckling due to external resultant compressive loads. The initial results from these approximate finite element analyses indicate progressively lower maximum stresses and deflections compared to the earlier study. However, a relative comparison of the FEM weight per unit floor area of the segment unit indicates that the unit weights are still relatively higher that the conventional B777 type cylindrical or A380 type elliptic fuselage design. Due to the manufacturing concern associated with multi-bubble fuselage, a Y braced box-type fuselage alternative with special resin-film injected (RFI) stitched carbon composite with foam-core was designed by Boeing under a NASA research contract for the 480 passenger version. It is shown that this configuration can be improved to a modified multi-bubble fuselage which has better stress distribution, for same material and dimension.

Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

DOE PAGES

Hansen, Jared A.; Bauman, Nicholas P.; Shen, Jun; ...

2015-12-09

In this paper, the four, closely spaced, lowest energy electronic states of the challenging, D 4h-symmetric, 1,2,3,4-cyclobutanetetraone (C 4O 4) molecule have been investigated using high-level ab initio methods. The calculated states include the closed-shell singlet 8π( 1A 1g) state, the singlet 10π( 1A 1g) state, in which the π-type lowest unoccupied molecular orbital (LUMO) of the 8π( 1A 1g) reference is doubly occupied and the σ-type highest occupied molecular orbital (HOMO) is empty, and the open-shell singlet and triplet states, designated as 9π( 1B 2u) and 9π( 3B 2u), respectively, originating from single occupancy of the HOMO and LUMO.more » Our focus is on single-reference coupled-cluster (CC) approaches capable of handling electronic near-degeneracies in diradicals, especially the completely renormalised CR-CC(2,3) and active-space CCSDt methods, along with their CCSD and EOMCCSD counterparts. The internally contracted multi-reference configuration interaction calculations with a quasi-degenerate Davidson correction are performed as well. Our computations demonstrate that the state ordering is 9π( 3B 2u) < 8π( 1A 1g) < 9π( 1B 2u) < 10π( 1A 1g) and that the 8π( 1A 1g) - 9π( 3B 2u) gap is in the 7–11 kJ/mol range, in reasonable agreement with the negative ion photoelectron spectroscopy measurements, which give 6.27 ± 0.5 kJ/mol. Finally, in addition to the theory level used, geometry relaxation and basis set play a significant role in determining the state ordering and energy spacings. In particular, it is unsafe to use lower level, non-CC geometries and smaller basis sets.« less

Optimal locations and orientations of piezoelectric transducers on cylindrical shell based on gramians of contributed and undesired Rayleigh-Ritz modes using genetic algorithm

NASA Astrophysics Data System (ADS)

Biglar, Mojtaba; Mirdamadi, Hamid Reza; Danesh, Mohammad

2014-02-01

In this study, the active vibration control and configurational optimization of a cylindrical shell are analyzed by using piezoelectric transducers. The piezoelectric patches are attached to the surface of the cylindrical shell. The Rayleigh-Ritz method is used for deriving dynamic modeling of cylindrical shell and piezoelectric sensors and actuators based on the Donnel-Mushtari shell theory. The major goal of this study is to find the optimal locations and orientations of piezoelectric sensors and actuators on the cylindrical shell. The optimization procedure is designed based on desired controllability and observability of each contributed and undesired mode. Further, in order to limit spillover effects, the residual modes are taken into consideration. The optimization variables are the positions and orientations of piezoelectric patches. Genetic algorithm is utilized to evaluate the optimal configurations. In this article, for improving the maximum power and capacity of actuators for amplitude depreciation of negative velocity feedback strategy, we have proposed a new control strategy, called "Saturated Negative Velocity Feedback Rule (SNVF)". The numerical results show that the optimization procedure is effective for vibration reduction, and specifically, by locating actuators and sensors in their optimal locations and orientations, the vibrations of cylindrical shell are suppressed more quickly.

New Magnetospheric Substorm Injection Monitor: Image Electron Spectrometer On Board a Chinese Navigation IGSO Satellite

NASA Astrophysics Data System (ADS)

Zong, Qiugang; Wang, Yongfu; Zou, Hong; Wang, Linghua; Rankin, Robert; Zhang, Xiaoxin

2018-02-01

Substorm injections are one of the most dynamic processes in Earth's magnetosphere and have global consequences and broad implications for space weather modeling. They can be monitored using energetic electron detectors on geosynchronous satellites. The Imaging Electron Spectrometer (IES) on board a Chinese navigation satellite, launched on 16 October 2015 into an inclined geosynchronous satellite orbit (IGSO), provides the first energetic electron measurement in IGSO orbit to the best of our knowledge. The IES was developed by Peking University and is named hereafter as BD-IES. Using a pin-hole technique, the BD-IES instrument measures 50-600 keV incident electrons in eight energy channels from nine directions covering a range of 180° in polar angle. Data collection by the BD-IES instrument have recently passed the 1 year mark, which reflects a successful milestone for the mission. The innermost and outermost signatures of substorm injection at L 6 and 12 have been observed by the BD-IES with a high L shell spatial coverage, complementary to the existing missions such as the Van Allen Probes that covers the range below L 6. There are another two BD-IES instruments to be installed in the coming Chinese Sun-synchronous and geosynchronous satellites, respectively. Such a configuration will provide a unique opportunity to investigate inward and outward radial propagation of the substorm injection region simultaneously at high and low L shells. It will further elucidate potential mechanisms for the particle energization and transport, two of the most important topics in magnetospheric dynamics.

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

PubMed

Boisdenghien, Zino; Fias, Stijn; Van Alsenoy, Christian; De Proft, Frank; Geerlings, Paul

2014-07-28

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J. Chem. Theory Comput., 2013, 9, 1007] was the first effort to truly focus on the non-condensed form of this function for closed (sub)shell atoms in a systematic fashion. In this work, we extend our method to the open shell case. To simplify the plotting of our results, we average our results to a symmetrical quantity χ(r,r'). This allows us to plot the linear response kernel for all elements up to and including argon and to investigate the periodicity throughout the first three rows in the periodic table and in the different representations of χ(r,r'). Within the context of Spin Polarized Conceptual Density Functional Theory, the first two-dimensional plots of spin polarized linear response functions are presented and commented on for some selected cases on the basis of the atomic ground state electronic configurations. Using the relation between the linear response kernel and the polarizability we compare the values of the polarizability tensor calculated using our method to high-level values.

Porogranular materials composed of elastic Helmholtz resonators for acoustic wave absorption.

PubMed

Griffiths, Stéphane; Nennig, Benoit; Job, Stéphane

2017-01-01

A theoretical and experimental study of the acoustic absorption of granular porous media made of non-cohesive piles of spherical shells is presented. These shells are either rigid or elastic, possibly drilled with a neck (Helmholtz resonators), and either porous or impervious. A description is given of acoustic propagation through these media using the effective medium models proposed by Johnson (rigid particles) and Boutin (rigid Helmholtz resonators), which are extended to the configurations studied in this work. A solution is given for the local equation of elasticity of a shell coupled to the viscous flow of air through the neck and the micropores. The models and the simulations are compared to absorption spectra measured in reflection in an impedance tube. The effective medium models and the measurements show excellent agreement for configurations made of rigid particles and rigid Helmholtz resonators that induce an additional peak of absorption at low frequency. A shift of the Helmholtz resonance toward low frequencies, due to the softness of the shells is revealed by the experiments for elastic shells made of soft elastomer and is well reproduced by the simulations. It is shown that microporous shells enhance and broaden acoustic absorption compared to stiff or elastic resonators.

Constrained Hartree-Fock Theory and Study of Deformed Structures of Closed Shell Nuclei

NASA Astrophysics Data System (ADS)

Praharaj, Choudhury

2016-03-01

We have studied some N or Z = 50 nuclei in a microscopic model with effective interaction in a reasonably large shell model space. Excitation of particles across 50 shell closure leads to well-deformed excited prolate configurations. The potential energy surfaces of nuclei are studied using Hartree-Fock theory with quadrupole constraint to explore the various deformed configurations of N = 50 nuclei 82Ge , 84Se and 86Kr . Energy spectra are calculated from various intrinsic states using Peierls-Yoccoz angular momentum projection technique. Results of spectra and electromagnetic moments and transitions will be presented for N = 50 nuclei and for Z = 50 114Sn nucleus. Supported by Grant No SB/S2/HEP-06/2013 of DST.

Structural Configuration Analysis of Crew Exploration Vehicle Concepts

NASA Technical Reports Server (NTRS)

Mukhopadhyay, V.

2006-01-01

Structural configuration modeling and finite element analysis of crew exploration vehicle (CEV) concepts are presented. In the structural configuration design approach, parametric solid models of the pressurized shell and tanks are developed. The CEV internal cabin pressure is same as in the International Space Station (ISS) to enable docking with the ISS without an intermediate airlock. Effects of this internal pressure load on the stress distribution, factor of safety, mass and deflections are investigated. Uniform 7 mm thick skin shell, 5 mm thick shell with ribs and frames, and isogrid skin construction options are investigated. From this limited study, the isogrid construction appears to provide most strength/mass ratio. Initial finite element analysis results on the service module tanks are also presented. These rapid finite element analyses, stress and factor of safety distribution results are presented as a part of lessons learned and to build up a structural mass estimation and sizing database for future technology support. This rapid structural analysis process may also facilitate better definition of the vehicles and components for rapid prototyping. However, these structural analysis results are highly conceptual and exploratory in nature and do not reflect current configuration designs being conducted at the program level by NASA and industry.

Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

PubMed

Sims, James S

2017-12-28

In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

General Rule of Negative Effective Ueff System & Materials Design of High-Tc Superconductors by ab initio Calculations

NASA Astrophysics Data System (ADS)

Katayama-Yoshida, Hiroshi; Nakanishi, Akitaka; Uede, Hiroki; Takawashi, Yuki; Fukushima, Tetsuya; Sato, Kazunori

2014-03-01

Based upon ab initio electronic structure calculation, I will discuss the general rule of negative effective U system by (1) exchange-correlation-induced negative effective U caused by the stability of the exchange-correlation energy in Hund's rule with high-spin ground states of d5 configuration, and (2) charge-excitation-induced negative effective U caused by the stability of chemical bond in the closed-shell of s2, p6, and d10 configurations. I will show the calculated results of negative effective U systems such as hole-doped CuAlO2 and CuFeS2. Based on the total energy calculations of antiferromagnetic and ferromagnetic states, I will discuss the magnetic phase diagram and superconductivity upon hole doping. I also discuss the computational materials design method of high-Tc superconductors by ab initio calculation to go beyond LDA and multi-scale simulations.

Ab initio study on the ground and low-lying states of BAlk (Alk = Li, Na, K) molecules.

PubMed

Xiao, Ke-La; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

2014-10-02

The potential energy curves (PECs) and dipole moment functions of (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states of BAlk (Alk = Li, Na, K) are calculated using multireference configuration interaction method and large all-electron basis sets. The effects of inner-shell correlation electron for BAlk are considered. The ro-vibrational energy levels are obtained by solving the Schrödinger equation of nuclear motion based on the ab initio PECs. The spectroscopic parameters are determined from the ro-vibrational levels with Dunham expansion. The PECs are fitted into analytical potential energy functions using the Morse long-range potential function. The dipole moment functions for the states of BAlk are presented. The transition dipole moments for (1)Σ(+) → (1)Π and (3)Σ(+) → (3)Π states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states are also analyzed, respectively.

Sparse and optimal acquisition design for diffusion MRI and beyond

PubMed Central

Koay, Cheng Guan; Özarslan, Evren; Johnson, Kevin M.; Meyerand, M. Elizabeth

2012-01-01

Purpose: Diffusion magnetic resonance imaging (MRI) in combination with functional MRI promises a whole new vista for scientists to investigate noninvasively the structural and functional connectivity of the human brain—the human connectome, which had heretofore been out of reach. As with other imaging modalities, diffusion MRI data are inherently noisy and its acquisition time-consuming. Further, a faithful representation of the human connectome that can serve as a predictive model requires a robust and accurate data-analytic pipeline. The focus of this paper is on one of the key segments of this pipeline—in particular, the development of a sparse and optimal acquisition (SOA) design for diffusion MRI multiple-shell acquisition and beyond. Methods: The authors propose a novel optimality criterion for sparse multiple-shell acquisition and quasimultiple-shell designs in diffusion MRI and a novel and effective semistochastic and moderately greedy combinatorial search strategy with simulated annealing to locate the optimum design or configuration. The goal of the optimality criteria is threefold: first, to maximize uniformity of the diffusion measurements in each shell, which is equivalent to maximal incoherence in angular measurements; second, to maximize coverage of the diffusion measurements around each radial line to achieve maximal incoherence in radial measurements for multiple-shell acquisition; and finally, to ensure maximum uniformity of diffusion measurement directions in the limiting case when all the shells are coincidental as in the case of a single-shell acquisition. The approach taken in evaluating the stability of various acquisition designs is based on the condition number and the A-optimal measure of the design matrix. Results: Even though the number of distinct configurations for a given set of diffusion gradient directions is very large in general—e.g., in the order of 10232 for a set of 144 diffusion gradient directions, the proposed search strategy was found to be effective in finding the optimum configuration. It was found that the square design is the most robust (i.e., with stable condition numbers and A-optimal measures under varying experimental conditions) among many other possible designs of the same sample size. Under the same performance evaluation, the square design was found to be more robust than the widely used sampling schemes similar to that of 3D radial MRI and of diffusion spectrum imaging (DSI). Conclusions: A novel optimality criterion for sparse multiple-shell acquisition and quasimultiple-shell designs in diffusion MRI and an effective search strategy for finding the best configuration have been developed. The results are very promising, interesting, and practical for diffusion MRI acquisitions. PMID:22559620

HL-20 structural design comparison - Conformal shell versus cylindrical crew compartment

NASA Technical Reports Server (NTRS)

Bush, Lance B.; Wahls, Deborah M.; Robinson, James C.

1993-01-01

Extensive studies have been performed at NASA Langley Research Center (LaRC) on personnel launch systems (PLS) concepts. The primary mission of a PLS is the transport of Space Station crew members from Earth to the Space Station and return. The NASA LaRC PLS studies have led to the design of a lifting body configuration named the HL-20. In this study, two different HL-20 structural configurations are evaluated. The two configurations are deemed the conformal shell and the cylindrical crew compartment. The configurations are based on two different concerns for maintenance and operations. One configuration allows for access to subsystems while on-orbit from the interior, while the other allows for easy access to the subsystems during ground maintenance and operations. For each concept, the total structural weight required to sustain the applied loads is quantified through a structural evaluation. Structural weight for both configurations is compared along with the particular attributes of each. Analyses of both configurations indicate no appreciable weight or load relief advantage of one concept over the other. Maintainability and operability, therefore become the primary discriminator, leading to a choice of a crew compartment configuration.

Synthesis of stiffened shells of revolution

NASA Technical Reports Server (NTRS)

Thornton, W. A.

1974-01-01

Computer programs for the synthesis of shells of various configurations were developed. The conditions considered are: (1) uniform shells (mainly cones) using a membrane buckling analysis, (2) completely uniform shells (cones, spheres, toroidal segments) using linear bending prebuckling analysis, and (3) revision of second design process to reduce the number of design variables to about 30 by considering piecewise uniform designs. A perturbation formula was derived and this allows exact derivatives of the general buckling load to be computed with little additional computer time.

Computer Software Configuration Item-Specific Flight Software Image Transfer Script Generator

NASA Technical Reports Server (NTRS)

Bolen, Kenny; Greenlaw, Ronald

2010-01-01

A K-shell UNIX script enables the International Space Station (ISS) Flight Control Team (FCT) operators in NASA s Mission Control Center (MCC) in Houston to transfer an entire or partial computer software configuration item (CSCI) from a flight software compact disk (CD) to the onboard Portable Computer System (PCS). The tool is designed to read the content stored on a flight software CD and generate individual CSCI transfer scripts that are capable of transferring the flight software content in a given subdirectory on the CD to the scratch directory on the PCS. The flight control team can then transfer the flight software from the PCS scratch directory to the Electronically Erasable Programmable Read Only Memory (EEPROM) of an ISS Multiplexer/ Demultiplexer (MDM) via the Indirect File Transfer capability. The individual CSCI scripts and the CSCI Specific Flight Software Image Transfer Script Generator (CFITSG), when executed a second time, will remove all components from their original execution. The tool will identify errors in the transfer process and create logs of the transferred software for the purposes of configuration management.

Probing the Influence of Disorder on Lanthanide Luminescence Using Eu-Doped LaPO4 Nanoparticles

PubMed Central

2017-01-01

Lanthanide-doped nanocrystals (NCs) differ from their bulk counterparts due to their large surface to volume ratio. It is generally assumed that the optical properties are not affected by size effects as electronic transitions occur within the well-shielded 4f shell of the lanthanide dopant ions. However, defects and disorder in the surface layer can affect the luminescence properties. Trivalent europium is a suitable ion to investigate the subtle influence of the surface, because of its characteristic luminescence and high sensitivity to the local environment. Here, we investigate the influence of disorder in NCs on the optical properties of lanthanide dopants by studying the inhomogeneous linewidth, emission intensity ratios, and luminescence decay curves for LaPO4:Eu3+ samples of different sizes (4 nm to bulk) and core–shell configurations (core, core–isocrystalline shell, and core–silica shell). We show that the emission linewidths increase strongly for NCs. The ratio of the intensities of the forced electric dipole (ED) and magnetic dipole (MD) transitions, a measure for the local symmetry distortion around Eu3+ ions, is higher for samples with a large fraction of Eu3+ ions close to the surface. Finally, we present luminescence decay curves revealing an increased nonradiative decay rate for Eu3+ in NCs. The effects are strongest in core and core–silica shell NCs and can be reduced by growth of an isocrystalline LaPO4 shell. The present systematic study provides quantitative insight into the role of surface disorder on the optical properties of lanthanide-doped NCs. These insights are important in emerging applications of lanthanide-doped nanocrystals. PMID:28919934

Controllable Synthesis of Ordered Mesoporous Mo2C@Graphitic Carbon Core-Shell Nanowire Arrays for Efficient Electrocatalytic Hydrogen Evolution.

PubMed

Zhu, Jiahui; Yao, Yan; Chen, Zhi; Zhang, Aijian; Zhou, Mengyuan; Guo, Jun; Wu, Winston Duo; Chen, Xiao Dong; Li, Yanguang; Wu, Zhangxiong

2018-06-06

Mo 2 C is a possible substitute to Pt-group metals for electrocatalytic hydrogen evolution reaction (HER). Both support-free and carbon-supported Mo 2 C nanomaterials with improved HER performance have been developed. Herein, distinct from prior research, novel ordered mesoporous core-shell nanowires with Mo 2 C cores and ultrathin graphitic carbon (GC) shells are rationally synthesized and demonstrated to be excellent for HER. The synthesis is fulfilled via a hard-templating approach combining in situ carburization and localized carbon deposition. Phosphomolybdic acid confined in the SBA-15 template is first converted to MoO 2 , which is then in situ carburized to Mo 2 C nanowires with abundant surface defects. Simultaneously, GC layer (the thickness is down to ∼1.0 nm in most areas) is controlled to be locally deposited on the Mo 2 C surface because of its strong affinity with carbon and catalytic effect on graphitization. Removal of the template results in the Mo 2 C@GC core-shell nanowire arrays with the structural properties well-characterized. They exhibit excellent performance for HER with a low overpotential of 125 mV at 10 mA cm -2 , a small Tafel slope of 66 mV dec -1 , and an excellent stability in acidic electrolytes. The influences of several factors, especially the spatial configuration and relative contents of the GC and Mo 2 C components, on HER performance are elucidated with control experiments. The excellent HER performance of the mesoporous Mo 2 C@GC core-shell nanowire arrays originates from the rough Mo 2 C nanowires with diverse active sites and short charge-transfer paths and the ultrathin GC shells with improved surface area, electronic conductivity, and stabilizing effect on Mo 2 C.

Stretched proton-neutron configurations in fp-shell nuclei (II). Systematics

NASA Astrophysics Data System (ADS)

von Neumann-Cosel, P.; Fister, U.; Jahn, R.; Schenk, P.; Trelle, T. K.; Wenzel, D.; Wienands, U.

1994-03-01

The systematics of the binding energies of stretched proton-neutron configurations ( f{7}/{2}, g{9}/{2}) 8 -, ( p{3}/{2}, g{9}/{2}) 6 -, ( g{9}/{2}, p{3}/{2}) 6- and ( g{9}/{2}) 29 + are studied over a wide range of f p-shell nuclei. The effective proton-neutron interaction energies deduced from the data are nearly constant for ( p{3}/{2}, g{9}/{2}) 6 -and ( g{9}/{2}) 29 + states while the ( f{7}/{2}, g{9}/{2}) 8 - configuration reveals an additional repulsive term proportional to the partial filling of the f{7}/{2} orbit in the target ground state. Two-body matrix elements are extracted. A crude shell model, which predicts that the excitation energy of a stretched state is equal to the sum of the single-particle energies, works well for the 6 - and 9 + states, but fails for the 8 - levels due to neglect of the additional interactions described above. The physics underlying the empirically introduced basic assumptions of the crude shell model is discussed. The binding energies are found to be linearly dependent on the mass number A and the isospin Tz component and are well described by the weak-coupling model of Bansal and French. The derived parameters agree with averaged values of a similar analysis for the single-particle states in the corresponding odd-even neighbours. The data indicate a significant change of the particle-hole energies with closure of the proton f{7}/{2} shell.

Core–shell interaction and its impact on the optical absorption of pure and doped core-shell CdSe/ZnSe nanoclusters

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

Wang, Xinqin; Cui, Yingqi; Zeng, Qun

The structural, electronic, and optical properties of core-shell nanoclusters, (CdSe){sub x}@(CdSe){sub y} and their Zn-substituted complexes of x = 2–4 and y = 16–28, were studied with density functional theory calculations. The substitution was applied in the cores, the shells, and/or the whole clusters. All these clusters are characterized by their core-shell structures in which the core-shell interaction was found different from those in core or in shell, as reflected by their bondlengths, volumes, and binding energies. Moreover, the core and shell combine together to compose a new cluster with electronic and optical properties different from those of separated individuals,more » as reflected by their HOMO-LUMO gaps and optical absorptions. With the substitution of Cd by Zn, the structural, electronic, and optical properties of clusters change regularly. The binding energy increases with Zn content, attributed to the strong Zn–Se bonding. For the same core/shell, the structure with a CdSe shell/core has a narrower gap than that with a ZnSe shell/core. The optical absorption spectra also change accordingly with Zn substitution. The peaks blueshift with increasing Zn concentration, accompanying with shape variations in case large number of Cd atoms are substituted. Our calculations reveal the core-shell interaction and its influence on the electronic and optical properties of the core-shell clusters, suggesting a composition–structure–property relationship for the design of core-shell CdSe and ZnSe nanoclusters.« less

NCSP IER 422 CED-3b Documentation

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

Hutchinson, Jesson D.; Cutler, Theresa Elizabeth; Bahran, Rian Mustafa

2017-11-22

A Subcritical Copper-Reflected α-phase Plutonium (SCRαP) integral benchmark experiment has been designed and measured. In this experiment, multiplication is approximated using correlated neutron data from a detector system consisting of 3He tubes inside high density polyethylene (HDPE). Measurements were performed on various subcritical experimental configurations consisting of a weapons-grade plutonium sphere surrounded by different Cu thicknesses. In addition to the proposed base experimental configurations with Cu, additional configurations were performed with the plutonium ball nested in various thicknesses of interleaved HDPE spherical shells mixed in with the Cu shells. The HDPE is intended to provide fast neutron moderation and reflection,more » resulting in additional measurements with differing multiplication, spectra, and nuclear data sensitivity.« less

Target electron ionization in Li2+-Li collisions: A multi-electron perspective

NASA Astrophysics Data System (ADS)

Śpiewanowski, M. D.; Gulyás, L.; Horbatsch, M.; Kirchner, T.

2015-05-01

The recent development of the magneto-optical trap reaction-microscope has opened a new chapter for detailed investigations of charged-particle collisions from alkali atoms. It was shown that energy-differential cross sections for ionization from the outer-shell in O8+-Li collisions at 1500 keV/amu can be readily explained with the single-active-electron approximation. Understanding of K-shell ionization, however, requires incorporating many-electron effects. An ionization-excitation process was found to play an important role. We present a theoretical study of target electron removal in Li2+-Li collisions at 2290 keV/amu. The results indicate that in outer-shell ionization a single-electron process plays the dominant part. However, the K-shell ionization results are more difficult to interpret. On one hand, we find only weak contributions from multi-electron processes. On the other hand, a large discrepancy between experimental and single-particle theoretical results indicate that multi-electron processes involving ionization from the outer shell may be important for a complete understanding of the process. Work supported by NSERC, Canada and the Hungarian Scientific Research Fund.

Copper fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser-solid experiments

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

Palmeri, P., E-mail: patrick.palmeri@umons.ac.be; Quinet, P., E-mail: pascal.quinet@umons.ac.be; IPNAS, Université de Liège, B-4000 Liège

2015-03-15

The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser-solid experiments through the K-shell emission cross section. In addition, copper is a material that has been often used in those experiments because it has a maximum total K-shell emission yield. Furthermore, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al., 2012), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the copper isonuclear ions have been calculated. In this study, the K-shell EII crossmore » sections connecting the ground and the metastable levels of the parent copper ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 10 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic form proposed by Davies et al. (2013)« less

Changes of ns-soot mixing states and shapes in an urban area during CalNex

NASA Astrophysics Data System (ADS)

Adachi, Kouji; Buseck, Peter R.

2013-05-01

Aerosol particles from megacities influence the regional and global climate as well as the health of their occupants. We used transmission electron microscopes (TEMs) to study aerosol particles collected from the Los Angeles area during the 2010 CalNex campaign. We detected major amounts of ns-soot, defined as consisting of carbon nanospheres, sulfate, sea salt, and organic aerosol (OA) and lesser amounts of brochosome particles from leaf hoppers. Ns-soot-particle shapes, mixing states, and abundances varied significantly with sampling times and days. Within plumes having high CO2 concentrations, much ns-soot was compacted and contained a relatively large number of carbon nanospheres. Ns-soot particles from both CalNex samples and Mexico City, the latter collected in 2006, had a wide range of shapes when mixed with other aerosol particles, but neither sets showed spherical ns-soot nor the core-shell configuration that is commonly used in optical calculations. Our TEM observations and light-absorption calculations of modeled particles indicate that, in contrast to ns-soot particles that are embedded within other materials or have the hypothesized core-shell configurations, those attached to other aerosol particles hardly enhance their light absorption. We conclude that the ways in which ns-soot mixes with other particles explain the observations of smaller light amplification by ns-soot coatings than model calculations during the CalNex campaign and presumably in other areas.

Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

ERIC Educational Resources Information Center

Talbot, Christopher; Neo, Choo Tong

2013-01-01

This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

Two-dimensional and three-dimensional Coulomb clusters in parabolic traps

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

D'yachkov, L. G., E-mail: dyachk@mail.ru; Myasnikov, M. I., E-mail: miasnikovmi@mail.ru; Petrov, O. F.

2014-09-15

We consider the shell structure of Coulomb clusters in an axially symmetric parabolic trap exhibiting a confining potential U{sub c}(ρ,z)=(mω{sup 2}/2)(ρ{sup 2}+αz{sup 2}). Assuming an anisotropic parameter α = 4 (corresponding to experiments employing a cusp magnetic trap under microgravity conditions), we have calculated cluster configurations for particle numbers N = 3 to 30. We have shown that clusters with N ≤ 12 initially remain flat, transitioning to three-dimensional configurations as N increases. For N = 8, we have calculated the configurations of minimal potential energy for all values of α and found the points of configuration transitions. For N = 13 and 23, we discuss the influence of bothmore » the shielding and anisotropic parameter on potential energy, cluster size, and shell structure.« less

Vanadium fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser–solid experiments

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

Palmeri, P., E-mail: patrick.palmeri@umons.ac.be; Quinet, P., E-mail: pascal.quinet@umons.ac.be; IPNAS, Université de Liège, B-4000 Liège

2015-09-15

The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser–solid experiments through the K-shell emission cross section. In addition, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al. (2012)), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the vanadium isonuclear ions have been calculated. In this study, the K-shell EII cross sections connecting the ground and the metastable levels of the parent vanadium ions to the daughter ions K-vacancy levels considered in Palmerimore » et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 20 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic behavior of the modified relativistic binary encounter Bethe model (MRBEB) of Guerra et al. (2012) with the density-effect correction proposed by Davies et al. (2013)« less

Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region

NASA Astrophysics Data System (ADS)

Tabayashi, K.; Chohda, M.; Yamanaka, T.; Tsutsumi, Y.; Takahashi, O.; Yoshida, H.; Taniguchi, M.

2010-06-01

In order to examine inner-shell electron excitation spectra of molecular clusters with strong multipole interactions, excitation spectra and time-of-flight (TOF) fragment-mass spectra of small acetaldehyde (AA) clusters have been studied under the beam conditions. The TOF spectra at the oxygen K-edge region showed an intense growth of the protonated clusters, MnH+ (M=CH3CHO) in the cluster beams. "cluster-specific" excitation spectra could be generated by monitoring partial-ion-yields of the protonated clusters. The most intense band of O1s→π*CO was found to shift to a higher energy by 0.15 eV relative to the monomer band upon clusterization. X-ray absorption spectra (XAS) were also calculated for the representative dimer configurations using a computer modelling program based on the density functional theory. The XAS prediction for the most stable (non-planar) configuration was found to give a close comparison with the cluster-band shift observed. The band shift was interpreted as being due to the HOMO-LUMO interaction within the complex where a contribution of vibrationally blue-shifting hydrogen bonding could be identified.

Integrated simulation of magnetic-field-assist fast ignition laser fusion

NASA Astrophysics Data System (ADS)

Johzaki, T.; Nagatomo, H.; Sunahara, A.; Sentoku, Y.; Sakagami, H.; Hata, M.; Taguchi, T.; Mima, K.; Kai, Y.; Ajimi, D.; Isoda, T.; Endo, T.; Yogo, A.; Arikawa, Y.; Fujioka, S.; Shiraga, H.; Azechi, H.

2017-01-01

To enhance the core heating efficiency in fast ignition laser fusion, the concept of relativistic electron beam guiding by external magnetic fields was evaluated by integrated simulations for FIREX class targets. For the cone-attached shell target case, the core heating performance deteriorates by applying magnetic fields since the core is considerably deformed and most of the fast electrons are reflected due to the magnetic mirror formed through the implosion. On the other hand, in the case of a cone-attached solid ball target, the implosion is more stable under the kilo-tesla-class magnetic field. In addition, feasible magnetic field configuration is formed through the implosion. As a result, the core heating efficiency doubles by magnetic guiding. The dependence of core heating properties on the heating pulse shot timing was also investigated for the solid ball target.

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

Chung, Sheng-Heng; Chang, Chi-Hao; Manthiram, Arumugam

Sulfur is an appealing cathode material for establishing advanced lithium batteries as it offers a high theoretical capacity of 1675 mA h g -1 at low material and operating costs. However, the lithium–sulfur (Li–S) electrochemical cells face several formidable challenges arising from both the materials chemistry (e.g., low electrochemical utilization of sulfur and severe polysulfide diffusion) and battery chemistry (e.g., dynamic and static instability and low sulfur loadings). Here in this study, we present the design of a core–shell cathode with a pure sulfur core shielded within a conductive shell-shaped electrode. The new electrode configuration allows Li–S cells to loadmore » with a high amount of sulfur (sulfur loadings of up to 30 mg cm -2 and sulfur content approaching 70 wt%). The core–shell cathodes demonstrate a superior dynamic and static electrochemical stability in Li–S cells. The high-loading cathodes exhibit (i) a high sulfur utilization of up to 97% at C/20–C/2 rates and (ii) a low self-discharge during long-term cell storage for a three-month rest period and at different cell-storage conditions. Finally, a polysulfide-trap cell configuration is designed to evidence the eliminations of polysulfide diffusion and to investigate the relationship between the electrode configuration and electrochemical characteristics. Finally, the comprehensive analytical results based on the high-loading cathodes suggest that (i) the core–shell cathode is a promising solution for designing highly reversible Li–S cells and (ii) the polysulfide-trap cell configuration is a viable approach to qualitatively evaluating the presence or absence of polysulfide diffusion.« less

Containers and systems for the measurement of radioactive gases and related methods

DOEpatents

Mann, Nicholas R; Watrous, Matthew G; Oertel, Christopher P; McGrath, Christopher A

2017-06-20

Containers for a fluid sample containing a radionuclide for measurement of radiation from the radionuclide include an outer shell having one or more ports between an interior and an exterior of the outer shell, and an inner shell secured to the outer shell. The inner shell includes a detector receptacle sized for at least partial insertion into the outer shell. The inner shell and outer shell together at least partially define a fluid sample space. The outer shell and inner shell are configured for maintaining an operating pressure within the fluid sample space of at least about 1000 psi. Systems for measuring radioactivity in a fluid include such a container and a radiation detector received at least partially within the detector receptacle. Methods of measuring radioactivity in a fluid sample include maintaining a pressure of a fluid sample within a Marinelli-type container at least at about 1000 psi.

Global Curvature Buckling and Snapping of Spherical Shells.

NASA Astrophysics Data System (ADS)

Pezzulla, Matteo; Stoop, Norbert; Steranka, Mark; Bade, Abdikhalaq; Trejo, Miguel; Holmes, Douglas

A spherical shell under external pressure will eventually buckle locally through the development of a dimple. However, when a free spherical shell is subject to variations in natural curvature, it will either buckle globally or snap towards a buckled configuration. We study the similarities and differences between pressure and curvature instabilities in spherical shells. We show how the critical buckling natural curvature is largely independent of the thinness and half-angle of the shell, while the critical snapping natural curvature grows linearly with the half-angle. As a result, we demonstrate how a critical half-angle, depending only on the thinness of the shell, sets the threshold between two different kinds of snapping: as a rule of thumb, shallow shells snap into everted shells, while deep shells snap into buckled shells. As the developed models are purely geometrical, the results are applicable to a large variety of stimuli and scales. NSF CAREER CMMI-1454153.

Annular fuel and air co-flow premixer

DOEpatents

Stevenson, Christian Xavier; Melton, Patrick Benedict; York, William David

2013-10-15

Disclosed is a premixer for a combustor including an annular outer shell and an annular inner shell. The inner shell defines an inner flow channel inside of the inner shell and is located to define an outer flow channel between the outer shell and the inner shell. A fuel discharge annulus is located between the outer flow channel and the inner flow channel and is configured to inject a fuel flow into a mixing area in a direction substantially parallel to an outer airflow through the outer flow channel and an inner flow through the inner flow channel. Further disclosed are a combustor including a plurality of premixers and a method of premixing air and fuel in a combustor.

Finite element based stability-constrained weight minimization of sandwich composite ducts for airship applications

NASA Astrophysics Data System (ADS)

Khode, Urmi B.

High Altitude Long Endurance (HALE) airships are platform of interest due to their persistent observation and persistent communication capabilities. A novel HALE airship design configuration incorporates a composite sandwich propulsive hull duct between the front and the back of the hull for significant drag reduction via blown wake effects. The sandwich composite shell duct is subjected to hull pressure on its outer walls and flow suction on its inner walls which result in in-plane wall compressive stress, which may cause duct buckling. An approach based upon finite element stability analysis combined with a ply layup and foam thickness determination weight minimization search algorithm is utilized. Its goal is to achieve an optimized solution for the configuration of the sandwich composite as a solution to a constrained minimum weight design problem, for which the shell duct remains stable with a prescribed margin of safety under prescribed loading. The stability analysis methodology is first verified by comparing published analytical results for a number of simple cylindrical shell configurations with FEM counterpart solutions obtained using the commercially available code ABAQUS. Results show that the approach is effective in identifying minimum weight composite duct configurations for a number of representative combinations of duct geometry, composite material and foam properties, and propulsive duct applied pressure loading.

Dock ’n Roll: Folding of a Silk-Inspired Polypeptide into an Amyloid-like Beta Solenoid

PubMed Central

Zhao, Binwu; Cohen Stuart, Martien A.; Hall, Carol K.

2016-01-01

Polypeptides containing the motif ((GA)mGX)n occur in silk (we refer to them as ‘silk-like’) and have a strong tendency to self-assemble. For example, polypeptides containing (GAGAGAGX)n, where X = G or H have been observed to form filaments; similar sequences but with X = Q have been used in the design of coat proteins (capsids) for artificial viruses. The structure of the (GAGAGAGX)m filaments has been proposed to be a stack of peptides in a β roll structure with the hydrophobic side chains pointing outwards (hydrophobic shell). Another possible configuration, a β roll or β solenoid structure which has its hydrophobic side chains buried inside (hydrophobic core) was, however, overlooked. We perform ground state analysis as well as atomic-level molecular dynamics simulations, both on single molecules and on two-molecule stacks of the silk-inspired sequence (GAGAGAGQ)10, to decide whether the hydrophobic core or the hydrophobic shell configuration is the most stable one. We find that a stack of two hydrophobic core molecules is energetically more favorable than a stack of two shell molecules. A shell molecule initially placed in a perfect β roll structure tends to rotate its strands, breaking in-plane hydrogen bonds and forming out-of-plane hydrogen bonds, while a core molecule stays in the β roll structure. The hydrophobic shell structure has type II’ β turns whereas the core configuration has type II β turns; only the latter secondary structure agrees well with solid-state NMR experiments on a similar sequence (GA)15. We also observe that the core stack has a higher number of intra-molecular hydrogen bonds and a higher number of hydrogen bonds between stack and water than the shell stack. Hence, we conclude that the hydrophobic core configuration is the most likely structure. In the stacked state, each peptide has more intra-molecular hydrogen bonds than a single folded molecule, which suggests that stacking provides the extra stability needed for molecules to reach the folded state. PMID:26947809

Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, Alex Blair; Ballas, Gary J.

1998-01-01

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening.

Bottom head to shell junction assembly for a boiling water nuclear reactor

DOEpatents

Fife, A.B.; Ballas, G.J.

1998-02-24

A bottom head to shell junction assembly which, in one embodiment, includes an annular forging having an integrally formed pump deck and shroud support is described. In the one embodiment, the annular forging also includes a top, cylindrical shaped end configured to be welded to one end of the pressure vessel cylindrical shell and a bottom, conical shaped end configured to be welded to the disk shaped bottom head. Reactor internal pump nozzles also are integrally formed in the annular forging. The nozzles do not include any internal or external projections. Stubs are formed in each nozzle opening to facilitate welding a pump housing to the forging. Also, an upper portion of each nozzle opening is configured to receive a portion of a diffuser coupled to a pump shaft which extends through the nozzle opening. Diffuser openings are formed in the integral pump deck to provide additional support for the pump impellers. The diffuser opening is sized so that a pump impeller can extend at least partially therethrough. The pump impeller is connected to the pump shaft which extends through the nozzle opening. 5 figs.

Magnetic-Assisted, Self-Healable, Yarn-Based Supercapacitor.

PubMed

Huang, Yang; Huang, Yan; Zhu, Minshen; Meng, Wenjun; Pei, Zengxia; Liu, Chang; Hu, Hong; Zhi, Chunyi

2015-06-23

Yarn-based supercapacitors have received considerable attention recently, offering unprecedented opportunities for future wearable electronic devices (e.g., smart clothes). However, the reliability and lifespan of yarn-based supercapacitors can be seriously limited by accidental mechanical damage during practical applications. Therefore, a supercapacitor endowed with mechanically and electrically self-healing properties is a brilliant solution to the challenge. Compared with the conventional planar-like or large wire-like structure, the reconnection of the broken yarn electrode composed of multiple tiny fibers (diameter <20 μm) is much more difficult and challenging, which directly affects the restoration of electrical conductivity after damage. Herein, a self-healable yarn-based supercapacitor that ensures the reconnection of broken electrodes has been successfully developed by wrapping magnetic electrodes around a self-healing polymer shell. The strong force from magnetic attraction between the broken yarn electrodes benefits reconnection of fibers in the yarn electrodes during self-healing and thus offers an effective strategy for the restoration of electric conductivity, whereas the polymer shell recovers the configuration integrity and mechanical strength. With the design, the specific capacitance of our prototype can be restored up to 71.8% even after four breaking/healing cycles with great maintenance of the whole device's mechanical properties. This work may inspire the design and fabrication of other distinctive self-healable and wearable electronic devices.

Full hyperfine structure analysis of singly ionized molybdenum

NASA Astrophysics Data System (ADS)

Bouazza, Safa

2017-03-01

For a first time a parametric study of hyperfine structure of Mo II configuration levels is presented. The newly measured A and B hyperfine structure (hfs) constants values of Mo II 4d5, 4d45s and 4d35s2 configuration levels, for both 95 and 97 isotopes, using Fast-ion-beam laser-induced fluorescence spectroscopy [1] are gathered with other few data available in literature. A fitting procedure of an isolated set of these three lowest even-parity configuration levels has been performed by taking into account second-order of perturbation theory including the effects of closed shell-open shell excitations. Moreover the same study was done for Mo II odd-parity levels; for both parities two sets of fine structure parameters as well as the leading eigenvector percentages of levels and Landé-factor gJ, relevant for this paper are given. We present also predicted singlet, triplet and quintet positions of missing experimental levels up to 85000 cm-1. The single-electron hfs parameter values were extracted in their entirety for 97Mo II and for 95Mo II: for instance for 95Mo II, a4d 01 =-133.37 MHz and a5p 01 =-160.25 MHz for 4d45p; a4d 01 =-140.84 MHz, a5p 01 =-170.18 MHz and a5s 10 =-2898 MHz for 4d35s5p; a5s 10 =-2529 (2) MHz and a4d 01 =-135.17 (0.44) MHz for the 4d45s. These parameter values were analysed and compared with diverse ab-initio calculations. We closed this work with giving predicted values of magnetic dipole and electric quadrupole hfs constants of all known levels, whose splitting are not yet measured.

Investigating the effect of adding an on-axis jet to Ar gas puff Z pinches on Z.

DOE PAGES

Harvey-Thompson, Adam James; Jennings, Christopher Ashley; Jones, Brent M.; ...

2016-10-20

Double-shell Ar gas puff implosions driven by 16.5±0.5 MA on the Z generator at Sandia National Laboratories are very effective emitters of Ar K-shell radiation (photon energy >3 keV), producing yields of 330 ± 9% kJ (B. Jones et al., Phys. Plasmas, 22, 020706, 2015). In addition, previous simulations and experiments have reported dramatic increases in K-shell yields when adding an on-axis jet to double shell gas puffs for some configurations.

Buckling Analysis of a Honeycomb-Core Composite Cylinder with Initial Geometric Imperfections

NASA Technical Reports Server (NTRS)

Cha, Gene; Schultz, Marc R.

2013-01-01

Thin-walled cylindrical shell structures often have buckling as the critical failure mode, and the buckling of such structures can be very sensitive to small geometric imperfections. The buckling analyses of an 8-ft-diameter, 10-ft-long honeycomb-core composite cylinder loaded in pure axial compression is discussed in this document. Two loading configurations are considered configuration 1 uses simple end conditions, and configuration 2 includes additional structure that may more closely approximate experimental loading conditions. Linear eigenvalue buckling analyses and nonlinear analyses with and without initial geometric imperfections were performed on both configurations. The initial imperfections were introduced in the shell by applying a radial load at the midlength of the cylinder to form a single inward dimple. The critical bifurcation buckling loads are predicted to be 924,190 lb and 924,020 lb for configurations 1 and 2, respectively. Nonlinear critical buckling loads of 918,750 lb and 954,900 lb were predicted for geometrically perfect configurations 1 and 2, respectively. Lower-bound critical buckling loads for configurations 1 and 2 with radial perturbations were found to be 33% and 36% lower, respectively, than the unperturbed critical loads. The inclusion of the load introduction cylinders in configuration 2 increased the maximum bending-boundary-layer rotation up to 11%.

Tunneling into fuzzball states

NASA Astrophysics Data System (ADS)

Mathur, Samir D.

2010-01-01

String theory suggests that black hole microstates are quantum, horizon sized ‘fuzzballs', rather than smooth geometries with horizon. Radiation from fuzzballs can carry information and does not lead to information loss. But if we let a shell of matter collapse then it creates a horizon, and it seems that subsequent radiation will lead to information loss. We argue that the resolution to this problem is that the shell can tunnel to the fuzzball configurations. The amplitude for tunneling is small because we are relating two macroscopically different configurations, but the number of states that we can tunnel to, given through the Bekenstein entropy, is very large. These small and large numbers can cancel each other, making it possible for the shell to tunnel into fuzzball states before a significant amount of radiation has been emitted. This offers a way to resolve the information paradox.

Method and apparatus for an inflatable shell

NASA Technical Reports Server (NTRS)

Johnson, Christopher J. (Inventor)

2012-01-01

A method of assembling an inflatable shell of a structure comprises folding a plurality of shell sections about a set of fold lines and integrating the plurality of shell sections together with one another to form the shell. In another embodiment, an inflatable shell comprises a plurality of shell sections, each shell section having two pairs of fold lines for folding into stowage comprising a first gore section having a plurality of first gore panels layered and collectively folded about at a first set of fold lines. Each layer of the first gore panels and second gore panels are configured such that, once the first gore panel and second gore panel are attached to one another at the respective side edges of each panel, the lines of attachment forming a second set of fold lines for the shell section. A system and method for fabricating gore panels is also disclosed.

Computer program for stress, stability, and vibration of complex branched shells of revolution: BOSOR 4

NASA Technical Reports Server (NTRS)

Bushnell, D.

1974-01-01

Code is easy to use yet is general with respect to: (a) type of analysis to be performed; (b) geometry of shell meridian; (c) type of wall construction; (d) type of boundary conditions, ring supports, and branching configuration; and (e) type of loading.

Effects of Drift-Shell Splitting by Chorus Waves on Radiation Belt Electrons

NASA Astrophysics Data System (ADS)

Chan, A. A.; Zheng, L.; O'Brien, T. P., III; Tu, W.; Cunningham, G.; Elkington, S. R.; Albert, J.

2015-12-01

Drift shell splitting in the radiation belts breaks all three adiabatic invariants of charged particle motion via pitch angle scattering, and produces new diffusion terms that fully populate the diffusion tensor in the Fokker-Planck equation. Based on the stochastic differential equation method, the Radbelt Electron Model (REM) simulation code allows us to solve such a fully three-dimensional Fokker-Planck equation, and to elucidate the sources and transport mechanisms behind the phase space density variations. REM has been used to perform simulations with an empirical initial phase space density followed by a seed electron injection, with a Tsyganenko 1989 magnetic field model, and with chorus wave and ULF wave diffusion models. Our simulation results show that adding drift shell splitting changes the phase space location of the source to smaller L shells, which typically reduces local electron energization (compared to neglecting drift-shell splitting effects). Simulation results with and without drift-shell splitting effects are compared with Van Allen Probe measurements.

Experimental Investigation of Air-Cooled Turbine Blades in Turbojet Engine. 7: Rotor-Blade Fabrication Procedures

NASA Technical Reports Server (NTRS)

Long, Roger A.; Esgar, Jack B.

1951-01-01

An experimental investigation was conducted to determine the cooling effectiveness of a wide variety of air-cooled turbine-blade configurations. The blades, which were tested in the turbine of a - commercial turbojet engine that was modified for this investigation by replacing two of the original blades with air-cooled blades located diametrically opposite each other, are untwisted, have no aerodynamic taper, and have essentially the same external profile. The cooling-passage configuration is different for each blade, however. The fabrication procedures were varied and often unique. The blades were fabricated using methods most suitable for obtaining a small number of blades for use in the cooling investigations and therefore not all the fabrication procedures would be directly applicable to production processes, although some of the ideas and steps might be useful. Blade shells were obtained by both casting and forming. The cast shells were either welded to the blade base or cast integrally with the base. The formed shells were attached to the base by a brazing and two welding methods. Additional surface area was supplied in the coolant passages by the addition of fins or tubes that were S-brazed. to the shell. A number of blades with special leading- and trailing-edge designs that provided added cooling to these areas were fabricated. The cooling effectiveness and purposes of the various blade configurations are discussed briefly.

Energy-dependent dynamics of keV to MeV electrons in the inner zone, outer zone, and slot regions.

PubMed

Reeves, Geoffrey D; Friedel, Reiner H W; Larsen, Brian A; Skoug, Ruth M; Funsten, Herbert O; Claudepierre, Seth G; Fennell, Joseph F; Turner, Drew L; Denton, Mick H; Spence, Harlan E; Blake, J Bernard; Baker, Daniel N

2016-01-01

We present observations of the radiation belts from the Helium Oxygen Proton Electron and Magnetic Electron Ion Spectrometer particle detectors on the Van Allen Probes satellites that illustrate the energy dependence and L shell dependence of radiation belt enhancements and decays. We survey events in 2013 and analyze an event on 1 March in more detail. The observations show the following: (a) at all L shells, lower energy electrons are enhanced more often than higher energies; (b) events that fill the slot region are more common at lower energies; (c) enhancements of electrons in the inner zone are more common at lower energies; and (d) even when events do not fully fill the slot region, enhancements at lower energies tend to extend to lower L shells than higher energies. During enhancement events the outer zone extends to lower L shells at lower energies while being confined to higher L shells at higher energies. The inner zone shows the opposite with an outer boundary at higher L shells for lower energies. Both boundaries are nearly straight in log(energy) versus L shell space. At energies below a few 100 keV, radiation belt electron penetration through the slot region into the inner zone is commonplace, but the number and frequency of "slot filling" events decreases with increasing energy. The inner zone is enhanced only at energies that penetrate through the slot. Energy- and L shell-dependent losses (that are consistent with whistler hiss interactions) return the belts to more quiescent conditions.

Energy-dependent dynamics of keV to MeV electrons in the inner zone, outer zone, and slot regions

DOE PAGES

Reeves, Geoffrey D.; Friedel, Reiner H. W.; Larsen, Brian A.; ...

2016-01-28

Here, we present observations of the radiation belts from the Helium Oxygen Proton Electron and Magnetic Electron Ion Spectrometer particle detectors on the Van Allen Probes satellites that illustrate the energy dependence and L shell dependence of radiation belt enhancements and decays. We survey events in 2013 and analyze an event on 1 March in more detail. The observations show the following: (a) at all L shells, lower energy electrons are enhanced more often than higher energies; (b) events that fill the slot region are more common at lower energies; (c) enhancements of electrons in the inner zone are moremore » common at lower energies; and (d) even when events do not fully fill the slot region, enhancements at lower energies tend to extend to lower L shells than higher energies. During enhancement events the outer zone extends to lower L shells at lower energies while being confined to higher L shells at higher energies. The inner zone shows the opposite with an outer boundary at higher L shells for lower energies. Both boundaries are nearly straight in log(energy) versus L shell space. At energies below a few 100 keV, radiation belt electron penetration through the slot region into the inner zone is commonplace, but the number and frequency of “slot filling” events decreases with increasing energy. The inner zone is enhanced only at energies that penetrate through the slot. Energy- and L shell-dependent losses (that are consistent with whistler hiss interactions) return the belts to more quiescent conditions.« less

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

Hall, J.; Richard, P.; Gray, T.J.

The systematics of single and double K-shell-vacancy production in titanium has been investigated in the limit of zero target thickness (approx.1 ..mu..g/cm/sup 2/) for incident C, N, O, F, Mg, Al, Si, S, and Cl ions over a maximum energy range of 0.5 to 6.5 MeV/amu. This corresponds to collision systems with 0.27< or =Z/sub 1//Z/sub 2/< or =0.77 and 0.24< or =v/sub 1//vK< or =0.85, where v/sub 1/ is the projectile nuclear velocity and vK is the mean velocity of an electron in the target K shell. The present work is divided into four major sections. (1) Single K-shell-vacancymore » production has been investigated by measuring K..cap alpha.. and K..beta.. p satellite x-ray-production cross sections for projectiles incident with no K-shell vacancies. For incident ions with Z/sub 1/> or =9, the contribution due to electron-transfer processes from the target K shell to outer shells of the projectile has also been noted. (2) Single K-shell--to--K-shell electron-transfer cross sections have been obtained indirectly by the measuring of the enhancement in the Ti K x-ray production cross section for bare incident projectiles over ions incident with no initial K-shell vacancies. (3) Double K-vacancy production has been investigated by measuring the K..cap alpha.. hypersatellite intensity in ratio to the total K..cap alpha.. intensity. (4) Double K-shell--to--K-shell electron-transfer cross sections have been obtained indirectly with the use of a procedure similar to that used for single K to K transfer. The measured cross sections have been compared to theoretical models for direct Coulomb ionization and inner-shell electron transfer and have been used to investigate the relative importance of these mechanisms for K-vacancy production in heavy-ion--atom collisions.« less

Carrier relaxation mechanisms in self-assembled (In,Ga)As/GaAs quantum dots: Efficient P→S Auger relaxation of electrons

NASA Astrophysics Data System (ADS)

Narvaez, Gustavo A.; Bester, Gabriel; Zunger, Alex

2006-08-01

We calculate the P -shell-to- S -shell decay lifetime τ(P→S) of electrons in lens-shaped self-assembled (In,Ga)As/GaAs dots due to Auger electron-hole scattering within an atomistic pseudopotential-based approach. We find that this relaxation mechanism leads to fast decay of τ(P→S)˜1-7ps for dots of different sizes. Our calculated Auger-type P -shell-to- S -shell decay lifetimes τ(P→S) compare well to data in (In,Ga)As/GaAs dots, showing that as long as both electrons and holes are present there is no need for an alternative polaron mechanism.

Laser-plasma interactions for fast ignition

NASA Astrophysics Data System (ADS)

Kemp, A. J.; Fiuza, F.; Debayle, A.; Johzaki, T.; Mori, W. B.; Patel, P. K.; Sentoku, Y.; Silva, L. O.

2014-05-01

In the electron-driven fast-ignition (FI) approach to inertial confinement fusion, petawatt laser pulses are required to generate MeV electrons that deposit several tens of kilojoules in the compressed core of an imploded DT shell. We review recent progress in the understanding of intense laser-plasma interactions (LPI) relevant to FI. Increases in computational and modelling capabilities, as well as algorithmic developments have led to enhancement in our ability to perform multi-dimensional particle-in-cell simulations of LPI at relevant scales. We discuss the physics of the interaction in terms of laser absorption fraction, the laser-generated electron spectra, divergence, and their temporal evolution. Scaling with irradiation conditions such as laser intensity are considered, as well as the dependence on plasma parameters. Different numerical modelling approaches and configurations are addressed, providing an overview of the modelling capabilities and limitations. In addition, we discuss the comparison of simulation results with experimental observables. In particular, we address the question of surrogacy of today's experiments for the full-scale FI problem.

Electron interference effects in energetic photoelectrons from C60@C240 probed by the Fourier spectroscopy

NASA Astrophysics Data System (ADS)

McCreary, Meghan; Chakraborty, Himadri

2013-05-01

The ground state structure of the simplest two-fullerene onion system, the C60@C240 molecule, is solved in the Kohn-Sham framework of local density approximation (LDA). Calculations are carried out with delocalized carbon valence electrons after modeling the onion ion-core of sixty C4+ ions from C60 and two hundred and forty of those from C240 in a smeared out jellium-type double-shell structure. Ionization cross sections of all the levels are then calculated in both independent particle LDA and many-particle time dependent LDA approaches at photon energies above the plasmon resonances. These high-energy results exhibit rich structures of energy dependent oscillations from the quantum interference of electron waves produced at the edges of the fullerene layers. A detailed scrutiny of these structures is conducted by Fourier transforming the spectra to the configuration space that relates the oscillations to the onion geometry. Supported by NSF and DOE.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

Functional buckling behavior of silicone rubber shells for biomedical use.

PubMed

van der Houwen, E B; Kuiper, L H; Burgerhof, J G M; van der Laan, B F A M; Verkerke, G J

2013-12-01

The use of soft elastic biomaterials in medical devices enables substantial function integration. The consequent increased simplification in design can improve reliability at a lower cost in comparison to traditional (hard) biomaterials. Functional bi-stable buckling is one of the many new mechanisms made possible by soft materials. The buckling behavior of shells, however, is typically described from a structural failure point of view: the collapse of arches or rupture of steam vessels, for example. There is little or no literature about the functional elastic buckling of small-sized silicone rubber shells, and it is unknown whether or not theory can predict their behavior. Is functional buckling possible within the scale, material and pressure normally associated with physiological applications? An automatic speech valve is used as an example application. Silicone rubber spherical shells (diameter 30mm) with hinged and double-hinged boundaries were subjected to air pressure loading. Twelve different geometrical configurations were tested for buckling and reverse buckling pressures. Data were compared with the theory. Buckling pressure increases linearly with shell thickness and shell height. Reverse buckling shows these same relations, with pressures always below normal buckling pressure. Secondary hinges change normal/reverse buckling pressure ratios and promote symmetrical buckling. All tested configurations buckled within or closely around physiological pressures. Functional bi-stable buckling of silicone rubber shells is possible with adjustable properties in the physiological pressure range. Results can be predicted using the proposed relations and equations. Copyright © 2013 Elsevier Ltd. All rights reserved.

Temperature dependent electron delocalization in CdSe/CdS type-I core-shell systems: An insight from scanning tunneling spectroscopy

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

Kundu, Biswajit; Chakrabarti, Sudipto; Pal, Amlan J., E-mail: sspajp@iacs.res.in

2016-03-14

Core-shell nanocrystals having a type-I band-alignment confine charge carriers to the core. In this work, we choose CdSe/CdS core-shell nano-heterostructures that evidence confinement of holes only. Such a selective confinement occurs in the core-shell nanocrystals due to a low energy-offset of conduction band (CB) edges resulting in delocalization of electrons and thus a decrease in the conduction band-edge. Since the delocalization occurs through a thermal assistance, we study temperature dependence of selective delocalization process through scanning tunneling spectroscopy. From the density of states (DOS), we observe that the electrons are confined to the core at low temperatures. Above a certainmore » temperature, they become delocalized up to the shell leading to a decrease in the CB of the core-shell system due to widening of quantum confinement effect. With holes remaining confined to the core due to a large offset in the valence band (VB), we record the topography of the core-shell nanocrystals by probing their CB and VB edges separately. The topographies recorded at different temperatures representing wave-functions of electrons and holes corresponded to the results obtained from the DOS spectra. The results evidence temperature-dependent wave-function delocalization of one-type of carriers up to the shell layer in core-shell nano-heterostructures.« less

Enhanced Electron Mobility in Nonplanar Tensile Strained Si Epitaxially Grown on SixGe1-x Nanowires.

PubMed

Wen, Feng; Tutuc, Emanuel

2018-01-10

We report the growth and characterization of epitaxial, coherently strained Si x Ge 1-x -Si core-shell nanowire heterostructure through vapor-liquid-solid growth mechanism for the Si x Ge 1-x core, followed by an in situ ultrahigh-vacuum chemical vapor deposition for the Si shell. Raman spectra acquired from individual nanowire reveal the Si-Si, Si-Ge, and Ge-Ge modes of the Si x Ge 1-x core and the Si-Si mode of the shell. Because of the compressive (tensile) strain induced by lattice mismatch, the core (shell) Raman modes are blue (red) shifted compared to those of unstrained bare Si x Ge 1-x (Si) nanowires, in good agreement with values calculated using continuum elasticity model coupled with lattice dynamic theory. A large tensile strain of up to 2.3% is achieved in the Si shell, which is expected to provide quantum confinement for electrons due to a positive core-to-shell conduction band offset. We demonstrate n-type metal-oxide-semiconductor field-effect transistors using Si x Ge 1-x -Si core-shell nanowires as channel and observe a 40% enhancement of the average electron mobility compared to control devices using Si nanowires due to an increased electron mobility in the tensile-strained Si shell.

Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

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

Shu, Yinan; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu; Hohenstein, Edward G.

2015-01-14

Multireference quantum chemical methods, such as the complete active space self-consistent field (CASSCF) method, have long been the state of the art for computing regions of potential energy surfaces (PESs) where complex, multiconfigurational wavefunctions are required, such as near conical intersections. Herein, we present a computationally efficient alternative to the widely used CASSCF method based on a complete active space configuration interaction (CASCI) expansion built from the state-averaged natural orbitals of configuration interaction singles calculations (CISNOs). This CISNO-CASCI approach is shown to predict vertical excitation energies of molecules with closed-shell ground states similar to those predicted by state averaged (SA)-CASSCFmore » in many cases and to provide an excellent reference for a perturbative treatment of dynamic electron correlation. Absolute energies computed at the CISNO-CASCI level are found to be variationally superior, on average, to other CASCI methods. Unlike SA-CASSCF, CISNO-CASCI provides vertical excitation energies which are both size intensive and size consistent, thus suggesting that CISNO-CASCI would be preferable to SA-CASSCF for the study of systems with multiple excitable centers. The fact that SA-CASSCF and some other CASCI methods do not provide a size intensive/consistent description of excited states is attributed to changes in the orbitals that occur upon introduction of non-interacting subsystems. Finally, CISNO-CASCI is found to provide a suitable description of the PES surrounding a biradicaloid conical intersection in ethylene.« less

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

Reeves, Geoffrey D.; Friedel, Reiner H. W.; Larsen, Brian A.

Here, we present observations of the radiation belts from the Helium Oxygen Proton Electron and Magnetic Electron Ion Spectrometer particle detectors on the Van Allen Probes satellites that illustrate the energy dependence and L shell dependence of radiation belt enhancements and decays. We survey events in 2013 and analyze an event on 1 March in more detail. The observations show the following: (a) at all L shells, lower energy electrons are enhanced more often than higher energies; (b) events that fill the slot region are more common at lower energies; (c) enhancements of electrons in the inner zone are moremore » common at lower energies; and (d) even when events do not fully fill the slot region, enhancements at lower energies tend to extend to lower L shells than higher energies. During enhancement events the outer zone extends to lower L shells at lower energies while being confined to higher L shells at higher energies. The inner zone shows the opposite with an outer boundary at higher L shells for lower energies. Both boundaries are nearly straight in log(energy) versus L shell space. At energies below a few 100 keV, radiation belt electron penetration through the slot region into the inner zone is commonplace, but the number and frequency of “slot filling” events decreases with increasing energy. The inner zone is enhanced only at energies that penetrate through the slot. Energy- and L shell-dependent losses (that are consistent with whistler hiss interactions) return the belts to more quiescent conditions.« less

Core-shell nanophosphor architecture: toward efficient energy transport in inorganic/organic hybrid solar cells.

PubMed

Li, Qinghua; Yuan, Yongbiao; Chen, Zihan; Jin, Xiao; Wei, Tai-huei; Li, Yue; Qin, Yuancheng; Sun, Weifu

2014-08-13

In this work, a core-shell nanostructure of samarium phosphates encapsulated into a Eu(3+)-doped silica shell has been successfully fabricated, which has been confirmed by X-ray diffraction, transmission electron microscopy (TEM), and high-resolution TEM. Moreover, we report the energy transfer process from the Sm(3+) to emitters Eu(3+) that widens the light absorption range of the hybrid solar cells (HSCs) and the strong enhancement of the electron-transport of TiO2/poly(3-hexylthiophene) (P3HT) bulk heterojunction (BHJ) HSCs by introducing the unique core-shell nanoarchitecture. Furthermore, by applying femtosecond transient absorption spectroscopy, we successfully obtain the electron transport lifetimes of BHJ systems with or without incorporating the core-shell nanophosphors (NPs). Concrete evidence has been provided that the doping of core-shell NPs improves the efficiency of electron transfers from donor to acceptor, but the hole transport almost remains unchanged. In particular, the hot electron transfer lifetime was shortened from 30.2 to 16.7 ps, i.e., more than 44% faster than pure TiO2 acceptor. Consequently, a notable power conversion efficiency of 3.30% for SmPO4@Eu(3+):SiO2 blended TiO2/P3HT HSCs is achieved at 5 wt % as compared to 1.98% of pure TiO2/P3HT HSCs. This work indicates that the core-shell NPs can efficiently broaden the absorption region, facilitate electron-transport of BHJ, and enhance photovoltaic performance of inorganic/organic HSCs.

Density functional study of the structural, electronic, and magnetic properties of Mo n and Mo n S ( n = 1 - 10) clusters

NASA Astrophysics Data System (ADS)

Ziane, M.; Amitouche, F.; Bouarab, S.; Vega, A.

2017-12-01

Structural and electronic properties of pure molybdenum Mo n and molybdenum-sulfide Mo n S ( n = 1 - 10) clusters were investigated in the framework of the density functional theory within the generalized gradient approximation to exchange and correlation with the aim of addressing how doping with a single S atom affects the geometries, magnetic properties, and reactivity of pure molybdenum clusters. These clusters exhibit a less marked tendency to dimerization than their isoelectronic Cr counterparts despite sharing their half-filled valence shell configuration. Doping with a single S impurity is enough to change the structure of the host molybdenum cluster to a large extent, as well as to modify the bonding pattern, the magnetic state and the magnetic moment distribution in the Mo host. Vertical ionization potentials and electron affinities are calculated to determine global reactivity indicators like the electronegativity and the chemical hardness. The results are discussed in terms of the thermodynamical and relative stabilities, charge transfer effects, and spin-polarized densities of electronic states.

Photonic jet with ultralong working distance by hemispheric shell.

PubMed

Hengyu, Zhu; Zaichun, Chen; Chong, Chong Tow; Minghui, Hong

2015-03-09

Micro-particle assisted nano-imaging has proven its success in the past few years since it can magnify the nano-objects, especially the metallic objects, into an image then collected by a conventional microscope. Micro-shell, which is a novel design of micro-particle in the configuration of a hemisphere with a hollow core region, is proposed and optimized in this paper in order to obtain a long photonic jet far away from its flat surface, thus increasing its working distance. Its dependence on the configuration and refractive index is investigated numerically. A micro-shell with the outer and inner radii of 5 and 2.5 µm and the refractive index of 1.5 can focus the incident light of 400 nm wavelength 2.7 µm away from the micro-shell flat surface, although the photonic jet intensity decreases to 25.8% compared to the solid hemisphere. Meanwhile, the photonic jet length of the micro-shell under the incident light of 400 nm and 1000 nm wavelengths are 1.7 µm and 4.3 µm, respectively, because its hollow core region tends to reduce the angle variation of the Poynting vectors in the photonic jet. With the long working distance and long photonic jet, the micro-shell could be used to scan over a sample to obtain a large area image when coupled with a conventional microscope, which is especially useful for the samples with the rough surfaces.

In-medium similarity renormalization group for closed and open-shell nuclei

NASA Astrophysics Data System (ADS)

Hergert, H.

2017-02-01

We present a pedagogical introduction to the in-medium similarity renormalization group (IMSRG) framework for ab initio calculations of nuclei. The IMSRG performs continuous unitary transformations of the nuclear many-body Hamiltonian in second-quantized form, which can be implemented with polynomial computational effort. Through suitably chosen generators, it is possible to extract eigenvalues of the Hamiltonian in a given nucleus, or drive the Hamiltonian matrix in configuration space to specific structures, e.g., band- or block-diagonal form. Exploiting this flexibility, we describe two complementary approaches for the description of closed- and open-shell nuclei: the first is the multireference IMSRG (MR-IMSRG), which is designed for the efficient calculation of nuclear ground-state properties. The second is the derivation of non-empirical valence-space interactions that can be used as input for nuclear shell model (i.e., configuration interaction (CI)) calculations. This IMSRG+shell model approach provides immediate access to excitation spectra, transitions, etc, but is limited in applicability by the factorial cost of the CI calculations. We review applications of the MR-IMSRG and IMSRG+shell model approaches to the calculation of ground-state properties for the oxygen, calcium, and nickel isotopic chains or the spectroscopy of nuclei in the lower sd shell, respectively, and present selected new results, e.g., for the ground- and excited state properties of neon isotopes.

Exploring the effect of band alignment and surface states on photoinduced electron transfer from CuInS2/CdS core/shell quantum dots to TiO2 electrodes.

PubMed

Sun, Mingye; Zhu, Dehua; Ji, Wenyu; Jing, Pengtao; Wang, Xiuying; Xiang, Weidong; Zhao, Jialong

2013-12-11

Photoinduced electron transfer (ET) processes from CuInS2/CdS core/shell quantum dots (QDs) with different core sizes and shell thicknesses to TiO2 electrodes were investigated by time-resolved photoluminescence (PL) spectroscopy. The ET rates and efficiencies from CuInS2/CdS QDs to TiO2 were superior to those of CuInS2/ZnS QDs. An enhanced ET efficiency was surprisingly observed for 2.0 nm CuInS2 core QDs after growth of the CdS shell. On the basis of the experimental and theoretical analysis, the improved performances of CuInS2/CdS QDs were attributed to the passivation of nonradiative traps by overcoating shell and enhanced delocalization of electron wave function from core to CdS shell due to lower conduction band offset. These results indicated that the electron distribution regulated by the band alignment between core and shell of QDs and the passivation of surface defect states could improve ET performance between donor and acceptor.

Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis

NASA Astrophysics Data System (ADS)

Khan, S.; Peters, V.; Kowalewski, J.; Odelius, M.

2018-03-01

The zero-field splitting (ZFS) of the ground state octet in aqueous Eu(II) and Gd(III) solutions was investigated through multi- configurational quantum chemical calculations and ab initio molecular dynamics (AIMD) simulations. Investigation of the ZFS of the lanthanide ions is essential to understand the electron spin dynamics and nuclear spin relaxation around paramagnetic ions and consequently the mechanisms underlying applications like magnetic resonance imaging. We found by comparing clusters at identical geometries but different metallic centres that there is not a simple relationship for their ZFS, in spite of the complexes being isoelectronic - each containing 7 unpaired f electrons. Through sampling it was established that inclusion of the first hydration shell has a dominant (over 90 %) influence on the ZFS. Extended sampling of aqueous Gd(III) showed that the 2 nd order spin Hamiltonian formalism is valid and that the rhombic ZFS component is decisive.

Space Shuttle main engine nozzle-steerhorn dynamics

NASA Technical Reports Server (NTRS)

Kiefling, L.

1981-01-01

On two occasions during the Space Shuttle main engine development, the LH2 feedline (called the steerhorn, because of its shape) failed during the cutoff transient. A dynamic test was undertaken, and an analytical model was developed and correlated to the dynamic test. Detailed models of the tube bundle were required to obtain the equivalent shell coefficients. All-shell models of the nozzle wall were found better than beam-shell models. The most difficult part of the structure to simulate was the felt-metal pad between the feedline and its mount, which introduced nonlinear stiffness and damping and led to the use of separate low amplitude and high amplitude models. The total structure was found to have 400 modes in the frequency range of interest, 0 to 500 Hz. Good test analysis correlation was obtained and a modified feedline configuration was found to demonstrate a 40% reduction of response stress from the original configuration.

Analysis, Design and Optimization of Non-Cylindrical Fuselage for Blended-Wing-Body (BWB) Vehicle

NASA Technical Reports Server (NTRS)

Mukhopadhyay, V.; Sobieszczanski-Sobieski, J.; Kosaka, I.; Quinn, G.; Charpentier, C.

2002-01-01

Initial results of an investigation towards finding an efficient non-cylindrical fuselage configuration for a conceptual blended-wing-body flight vehicle were presented. A simplified 2-D beam column analysis and optimization was performed first. Then a set of detailed finite element models of deep sandwich panel and ribbed shell construction concepts were analyzed and optimized. Generally these concepts with flat surfaces were found to be structurally inefficient to withstand internal pressure and resultant compressive loads simultaneously. Alternatively, a set of multi-bubble fuselage configuration concepts were developed for balancing internal cabin pressure load efficiently, through membrane stress in inner-stiffened shell and inter-cabin walls. An outer-ribbed shell was designed to prevent buckling due to external resultant compressive loads. Initial results from finite element analysis appear to be promising. These concepts should be developed further to exploit their inherent structurally efficiency.

On sound transmission through double-walled cylindrical shells lined with poroelastic material: Comparison with Zhou's results and further effect of external mean flow

NASA Astrophysics Data System (ADS)

Liu, Yu; He, Chuanbo

2015-12-01

In this discussion, the corrections to the errors found in the derivations and the numerical code of a recent analytical study (Zhou et al. Journal of Sound and Vibration 333 (7) (2014) 1972-1990) on sound transmission through double-walled cylindrical shells lined with poroelastic material are presented and discussed, as well as the further effect of the external mean flow on the transmission loss. After applying the corrections, the locations of the characteristic frequencies of thin shells remain unchanged, as well as the TL results above the ring frequency where BU and UU remain the best configurations in sound insulation performance. In the low-frequency region below the ring frequency, however, the corrections attenuate the TL amplitude significantly for BU and UU, and hence the BB configuration exhibits the best performance which is consistent with previous observations for flat sandwich panels.

Kinetic Boltzmann approach adapted for modeling highly ionized matter created by x-ray irradiation of a solid.

PubMed

Ziaja, Beata; Saxena, Vikrant; Son, Sang-Kil; Medvedev, Nikita; Barbrel, Benjamin; Woloncewicz, Bianca; Stransky, Michal

2016-05-01

We report on the kinetic Boltzmann approach adapted for simulations of highly ionized matter created from a solid by its x-ray irradiation. X rays can excite inner-shell electrons, which leads to the creation of deeply lying core holes. Their relaxation, especially in heavier elements, can take complicated paths, leading to a large number of active configurations. Their number can be so large that solving the set of respective evolution equations becomes computationally inefficient and another modeling approach should be used instead. To circumvent this complexity, the commonly used continuum models employ a superconfiguration scheme. Here, we propose an alternative approach which still uses "true" atomic configurations but limits their number by restricting the sample relaxation to the predominant relaxation paths. We test its reliability, performing respective calculations for a bulk material consisting of light atoms and comparing the results with a full calculation including all relaxation paths. Prospective application for heavy elements is discussed.

Disorders of metal metabolism

PubMed Central

Ferreira, Carlos R.; Gahl, William A.

2017-01-01

Trace elements are chemical elements needed in minute amounts for normal physiology. Some of the physiologically relevant trace elements include iodine, copper, iron, manganese, zinc, selenium, cobalt and molybdenum. Of these, some are metals, and in particular, transition metals. The different electron shells of an atom carry different energy levels, with those closest to the nucleus being lowest in energy. The number of electrons in the outermost shell determines the reactivity of such an atom. The electron shells are divided in sub-shells, and in particular the third shell has s, p and d sub-shells. Transition metals are strictly defined as elements whose atom has an incomplete d sub-shell. This incomplete d sub-shell makes them prone to chemical reactions, particularly redox reactions. Transition metals of biologic importance include copper, iron, manganese, cobalt and molybdenum. Zinc is not a transition metal, since it has a complete d sub-shell. Selenium, on the other hand, is strictly speaking a nonmetal, although given its chemical properties between those of metals and nonmetals, it is sometimes considered a metalloid. In this review, we summarize the current knowledge on the inborn errors of metal and metalloid metabolism. PMID:29354481

Exploring Closed-Shell Cationic Phenalenyl: From Catalysis to Spin Electronics.

PubMed

Mukherjee, Arup; Sau, Samaresh Chandra; Mandal, Swadhin K

2017-07-18

The odd alternant hydrocarbon phenalenyl (PLY) can exist in three different forms, a closed-shell cation, an open-shell radical, and a closed-shell anion, using its nonbonding molecular orbital (NBMO). The chemistry of PLY-based molecules began more than five decades ago, and so far, the progress has mainly involved the open-shell neutral radical state. Over the last two decades, we have witnessed the evolution of a range of PLY-based radicals generating an array of multifunctional materials. However, it has been admitted that the practical applications of PLY radicals are greatly challenged by the low stability of the open-shell (radical) state. Recently, we took a different route to establish the utility of these PLY molecules using the closed-shell cationic state. In such a design, the closed-shell unit of PLY can readily accept free electrons, stabilizing in its NBMO upon generation of the open-shell state of the molecule. Thus, one can synthetically avoid the unstable open-shell state but still take advantage of this state by in situ generating the radical through external electron transfer or spin injection into the empty NBMO. It is worth noting that such approaches using closed-shell phenalenyl have been missing in the literature. This Account focuses on our recent developments using the closed-shell cationic state of the PLY molecule and its application in broad multidisciplinary areas spanning from catalysis to spin electronics. We describe how this concept has been utilized to develop a variety of homogeneous catalysts. For example, this concept was used in designing an iron(III) PLY-based electrocatalyst for a single-compartment H 2 O 2 fuel cell, which delivered the best electrocatalytic activity among previously reported iron complexes, organometallic catalysts for various homogeneous organic transformations (hydroamination and polymerization), an organic Lewis acid catalyst for the ring opening of epoxides, and transition-metal-free C-H functionalization catalysts. Moreover, this concept of using the empty NBMO present in the closed-shell cationic state of the PLY moiety to capture electron(s) was further extended to an entirely different area of spin electronics to design a PLY-based spin-memory device, which worked by a spin-filtration mechanism using an organozinc compound based on a PLY backbone deposited over a ferromagnetic substrate. In this Account, we summarize our recent efforts to understand how this unexplored closed-shell state of the phenalenyl molecule, which has been known for over five decades, can be utilized in devising an array of materials that not only are important from an organometallic chemistry or organic chemistry point of view but also provide new understanding for device physics.

MicroShell Minimalist Shell for Xilinx Microprocessors

NASA Technical Reports Server (NTRS)

Werne, Thomas A.

2011-01-01

MicroShell is a lightweight shell environment for engineers and software developers working with embedded microprocessors in Xilinx FPGAs. (MicroShell has also been successfully ported to run on ARM Cortex-M1 microprocessors in Actel ProASIC3 FPGAs, but without project-integration support.) Micro Shell decreases the time spent performing initial tests of field-programmable gate array (FPGA) designs, simplifies running customizable one-time-only experiments, and provides a familiar-feeling command-line interface. The program comes with a collection of useful functions and enables the designer to add an unlimited number of custom commands, which are callable from the command-line. The commands are parameterizable (using the C-based command-line parameter idiom), so the designer can use one function to exercise hardware with different values. Also, since many hardware peripherals instantiated in FPGAs have reasonably simple register-mapped I/O interfaces, the engineer can edit and view hardware parameter settings at any time without stopping the processor. MicroShell comes with a set of support scripts that interface seamlessly with Xilinx's EDK tool. Adding an instance of MicroShell to a project is as simple as marking a check box in a library configuration dialog box and specifying a software project directory. The support scripts then examine the hardware design, build design-specific functions, conditionally include processor-specific functions, and complete the compilation process. For code-size constrained designs, most of the stock functionality can be excluded from the compiled library. When all of the configurable options are removed from the binary, MicroShell has an unoptimized memory footprint of about 4.8 kB and a size-optimized footprint of about 2.3 kB. Since MicroShell allows unfettered access to all processor-accessible memory locations, it is possible to perform live patching on a running system. This can be useful, for instance, if a bug is discovered in a routine but the system cannot be rebooted: Shell allows a skilled operator to directly edit the binary executable in memory. With some forethought, MicroShell code can be located in a different memory location from custom code, permitting the custom functionality to be overwritten at any time without stopping the controlling shell.

Reactions of Copper and Silver Cations with Carbon Dioxide: An Infrared Photodissociation Spectroscopic and Theoretical Study.

PubMed

Zhao, Zhi; Kong, Xiangtao; Yang, Dong; Yuan, Qinqin; Xie, Hua; Fan, Hongjun; Zhao, Jijun; Jiang, Ling

2017-05-04

The reaction of copper and silver cations with carbon dioxide was studied by mass-selected infrared photodissociation spectroscopy. Quantum chemical calculations were performed on these products, which aided the experimental assignments of the infrared spectra and helped to elucidate the geometrical and electronic structures. The Cu + and Ag + cations bind to an oxygen atom of CO 2 in an end-on configuration via a charge-quadrupole electrostatic interaction in the [M(CO 2 ) n ] + complexes. The formation of oxide-carbonyl and carbonyl-carbonate structures is not favored for the interaction of CO 2 with Cu + and Ag + . For n = 3 and 4, the n + 0 structure is preferred. [Note on the nomenclature: Using i + j, i denotes the number of CO 2 molecules in the first coordination shell, and j denotes the number of CO 2 molecules in the second coordination shell.] The two nearly energy-identical n + 0 and (n - 1) + 1 structures coexist in n = 5 and 6. While the six-coordinated structure is favored for [Cu(CO 2 ) n=7,8 ] + , the n + 0 configuration is dominated in [Ag(CO 2 ) n=7,8 ] + . The reaction of CO 2 with the cationic metal atoms has been compared to that with the neutral and anionic metal atoms, which would have important implications for understanding the interaction of CO 2 with reduction catalysts and rationally designing catalysts for CO 2 reduction based on cost-effective transition metals.

Buckling Design Studies of Inverted, Oblate Bulkheads for a Propellant Tank

NASA Technical Reports Server (NTRS)

Smeltzer, Stanley S., III; Bowman, Lynn M.

2002-01-01

An investigation of the deformation and buckling characteristics of a composite, oblate bulkhead that has an inverted geometry and is subjected to pressure-only loading is presented for three bulkhead geometries and thicknesses. The effects of a stiffening support ring at the bulkhead to cylinder interface are also evaluated. Buckling analyses conducted using the axisymmetric shell code BOSOR4 are discussed for several bulkhead configurations. These results are analytically verified using results from the Structural Analysis of General Shells (STAGS) code for a selected bulkhead configuration. The buckling characterization of an inverted, oblate bulkhead requires careful attention as small changes in bulkhead parameters can have a significant effect on the critical buckling load. Comparison of BOSOR4 and STAGS results provided a very good correlation between the two analysis methods. In addition, the analysis code BOSOR4 was found to be an efficient sizing tool that is useful during the preliminary design stage of a practical shell structure. Together, these two aspects should give the design engineer confidence in sizing these stability critical structures. Additional characterization is warranted, especially for a composite tank structure, since only one bulkhead configuration was examined closely.

Effect of the metal environment on the ferromagnetic interaction in the Co-NC-W pairs of octacyanotungstate(V)-Cobalt(II) three-dimensional networks.

PubMed

Clima, Sergiu; Hendrickx, Marc F A; Chibotaru, Liviu F; Soncini, Alessandro; Mironov, Vladimir; Ceulemans, Arnout

2007-04-02

State of the art CASSCF and CASPT2 calculations have been performed to elucidate the nature of ferromagnetism of CoII-NC-WV pairs in the three-dimensional compound [[WV(CN)2]2[(micro-CN)4CoII(H2O)2]3.4H2O]n, which has been recently synthesized and investigated by a number of experimental techniques (Herrera, J. M.; Bleuzen, A.; Dromzée, Y.; Julve, M.; Lloret, F.; Verdaguer, M. Inorg. Chem. 2003, 42, 7052-7059). In this network, the Co ions are in the high-spin (S = 3/2) state, while the single unpaired electron on the W centers occupies the lowest orbital of the dz2 type of the 5d shell. In agreement with the suggestion made by Herrera et al., we find that the ferromagnetism is due to a certain occupation scheme of the orbitals from the parent octahedral t2g shell on CoII sites, in which the orbital accommodating the unpaired electron is orthogonal to the dz2 orbitals of the surrounding W ions. We investigate the stabilization of such an orbital configuration on the Co sites and find that it cannot be achieved in the ground state of isolated mononuclear fragments [CoII(NC)4(OH2)2]2- for any conformations of the coordinated water molecules and Co-N-C bond angles. On the other hand, it is stabilized by the interaction of the complex with neighboring W ions, which are simulated here by effective potentials. The calculated exchange coupling constants for the CoII-NC-WV binuclear fragments are in reasonable agreement with the measured Curie-Weiss constant for this compound. As additional evidence for the inferred electronic configuration on the Co sites, the ligand-field transitions, the temperature-dependent magnetic susceptibility, and the field-dependent low-temperature magnetization, simulated ab initio for the mononuclear Co fragments, are in agreement with the available data for another compound [WIV[(micro-CN)4-CoII(H2O)2]2.4H2O]n containing diamagnetic W and high-spin Co ions in an isostructural environment.

Addendum to ''Thin-shell wormholes supported by ordinary matter in Einstein-Gauss-Bonnet gravity''

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

Simeone, Claudio

2011-04-15

Thin-shell wormholes are constructed starting from the exotic branch of the Wiltshire spherically symmetric solution of Einstein-Gauss-Bonnet gravity. The energy-momentum tensor of the shell is studied, and it is shown that configurations supported by matter satisfying the energy conditions exist for certain values of the parameters. Differing from the previous result associated with the normal branch of the Wiltshire solution, this is achieved for small positive values of the Gauss-Bonnet parameter and for vanishing charge.

Heat transfer and thermal management of electric vehicle batteries with phase change materials

NASA Astrophysics Data System (ADS)

Ramandi, M. Y.; Dincer, I.; Naterer, G. F.

2011-07-01

This paper examines a passive thermal management system for electric vehicle batteries, consisting of encapsulated phase change material (PCM) which melts during a process to absorb the heat generated by a battery. A new configuration for the thermal management system, using double series PCM shells, is analyzed with finite volume simulations. A combination of computational fluid dynamics (CFD) and second law analysis is used to evaluate and compare the new system against the single PCM shells. Using a finite volume method, heat transfer in the battery pack is examined and the results are used to analyse the exergy losses. The simulations provide design guidelines for the thermal management system to minimize the size and cost of the system. The thermal conductivity and melting temperature are studied as two important parameters in the configuration of the shells. Heat transfer from the surroundings to the PCM shell in a non-insulated case is found to be infeasible. For a single PCM system, the exergy efficiency is below 50%. For the second case for other combinations, the exergy efficiencies ranged from 30-40%. The second shell content did not have significant influence on the exergy efficiencies. The double PCM shell system showed higher exergy efficiencies than the single PCM shell system (except a case for type PCM-1). With respect to the reference environment, it is found that in all cases the exergy efficiencies decreased, when the dead-state temperatures rises, and the destroyed exergy content increases gradually. For the double shell systems for all dead-state temperatures, the efficiencies were very similar. Except for a dead-state temperature of 302 K, with the other temperatures, the exergy efficiencies for different combinations are well over 50%. The range of exergy efficiencies vary widely between 15 and 85% for a single shell system, and between 30-80% for double shell systems.

Energy‐dependent dynamics of keV to MeV electrons in the inner zone, outer zone, and slot regions

PubMed Central

Friedel, Reiner H. W.; Larsen, Brian A.; Skoug, Ruth M.; Funsten, Herbert O.; Claudepierre, Seth G.; Fennell, Joseph F.; Turner, Drew L.; Denton, Mick H.; Spence, Harlan E.; Blake, J. Bernard; Baker, Daniel N.

2016-01-01

Abstract We present observations of the radiation belts from the Helium Oxygen Proton Electron and Magnetic Electron Ion Spectrometer particle detectors on the Van Allen Probes satellites that illustrate the energy dependence and L shell dependence of radiation belt enhancements and decays. We survey events in 2013 and analyze an event on 1 March in more detail. The observations show the following: (a) at all L shells, lower energy electrons are enhanced more often than higher energies; (b) events that fill the slot region are more common at lower energies; (c) enhancements of electrons in the inner zone are more common at lower energies; and (d) even when events do not fully fill the slot region, enhancements at lower energies tend to extend to lower L shells than higher energies. During enhancement events the outer zone extends to lower L shells at lower energies while being confined to higher L shells at higher energies. The inner zone shows the opposite with an outer boundary at higher L shells for lower energies. Both boundaries are nearly straight in log(energy) versus L shell space. At energies below a few 100 keV, radiation belt electron penetration through the slot region into the inner zone is commonplace, but the number and frequency of “slot filling” events decreases with increasing energy. The inner zone is enhanced only at energies that penetrate through the slot. Energy‐ and L shell‐dependent losses (that are consistent with whistler hiss interactions) return the belts to more quiescent conditions. PMID:27818855

Propagation of flexural and membrane waves with fluid loaded NASTRAN plate and shell elements

NASA Technical Reports Server (NTRS)

Kalinowski, A. J.; Wagner, C. A.

1983-01-01

Modeling of flexural and membrane type waves existing in various submerged (or in vacuo) plate and/or shell finite element models that are excited with steady state type harmonic loadings proportioned to e(i omega t) is discussed. Only thin walled plates and shells are treated wherein rotary inertia and shear correction factors are not included. More specifically, the issue of determining the shell or plate mesh size needed to represent the spatial distribution of the plate or shell response is of prime importance towards successfully representing the solution to the problem at hand. To this end, a procedure is presented for establishing guide lines for determining the mesh size based on a simple test model that can be used for a variety of plate and shell configurations such as, cylindrical shells with water loading, cylindrical shells in vacuo, plates with water loading, and plates in vacuo. The procedure for doing these four cases is given, with specific numerical examples present only for the cylindrical shell case.

Low energy electron attenuation lengths in core–shell nanoparticles

DOE PAGES

Jacobs, Michael I.; Kostko, Oleg; Ahmed, Musahid; ...

2017-05-05

Here, a velocity map imaging spectrometer is used to measure photoemission from free core–shell nanoparticles, where a salt core is coated with a liquid hydrocarbon shell (i.e. squalane). By varying the radial thickness of the hydrocarbon shell, electron attenuation lengths (EALs) are determined by measuring the decay in photoemission intensity from the salt core. In squalane, electrons with kinetic energy (KE) above 2 eV are found to have EALs of 3–5 nm, whereas electrons with smaller KE (<2 eV) have significantly larger EALs of >15 nm. These results (in the context of other energy-resolved EAL measurements) suggest that the energymore » dependent behavior of low energy electrons is similar in dielectrics when KE > 2 eV. At this energy the EALs do not appear to exhibit strong energy dependence. However, at very low KE (<2 eV), the EALs diverge and appear to be extremely material dependent.« less

Architecturing hierarchical function layers on self-assembled viral templates as 3D nano-array electrodes for integrated Li-ion microbatteries.

PubMed

Liu, Yihang; Zhang, Wei; Zhu, Yujie; Luo, Yanting; Xu, Yunhua; Brown, Adam; Culver, James N; Lundgren, Cynthia A; Xu, Kang; Wang, Yuan; Wang, Chunsheng

2013-01-09

This work enables an elegant bottom-up solution to engineer 3D microbattery arrays as integral power sources for microelectronics. Thus, multilayers of functional materials were hierarchically architectured over tobacco mosaic virus (TMV) templates that were genetically modified to self-assemble in a vertical manner on current-collectors, so that optimum power and energy densities accompanied with excellent cycle-life could be achieved on a minimum footprint. The resultant microbattery based on self-aligned LiFePO(4) nanoforests of shell-core-shell structure, with precise arrangement of various auxiliary material layers including a central nanometric metal core as direct electronic pathway to current collector, delivers excellent energy density and stable cycling stability only rivaled by the best Li-ion batteries of conventional configurations, while providing rate performance per foot-print and on-site manufacturability unavailable from the latter. This approach could open a new avenue for microelectromechanical systems (MEMS) applications, which would significantly benefit from the concept that electrochemically active components be directly engineered and fabricated as an integral part of the integrated circuit (IC).

Determination of indium content of GaAs/(In,Ga)As/(GaAs) core-shell(-shell) nanowires by x-ray diffraction and nano x-ray fluorescence

NASA Astrophysics Data System (ADS)

Al Hassan, Ali; Lewis, R. B.; Küpers, H.; Lin, W.-H.; Bahrami, D.; Krause, T.; Salomon, D.; Tahraoui, A.; Hanke, M.; Geelhaar, L.; Pietsch, U.

2018-01-01

We present two complementary approaches to investigate the In content in GaAs/(In,Ga)As/(GaAs) core-shell-(shell) nanowire (NW) heterostructures using synchrotron radiation. The key advantage of our methodology is that NWs are characterized in their as-grown configuration, i.e., perpendicularly standing on a substrate. First, we determine the mean In content of the (In,Ga)As shell by high-resolution x-ray diffraction (XRD) from NW ensembles. In particular, we disentangle the influence of In content and shell thickness on XRD by measuring and analyzing two reflections with diffraction vector parallel and perpendicular to the growth axis, respectively. Second, we study the In distribution within individual NWs by nano x-ray fluorescence. Both the NW (111) basal plane, that is parallel to the surface of the substrate, and the {10-1} sidewall plane were scanned with an incident nanobeam of 50 nm width. We investigate three samples with different nominal In content of the (In,Ga)As shell. In all samples, the average In content of the shell determined by XRD is in good agreement with the nominal value. For a nominal In content of 15%, the In distribution is fairly uniform between all six sidewall facets. In contrast, in NWs with nominally 25% In content, different sidewall facets of the same NW exhibit different In contents. This effect is attributed to shadowing during growth by molecular beam epitaxy. At the same time, along the NW axis the In distribution is still fairly homogeneous. In NWs with 60% nominal In content and no outer GaAs shell, the In content varies significantly both between different sidewall facets and along the NW axis. This fluctuation is explained by the formation of (In,Ga)As mounds that grow simultaneously with a thinner (In,Ga)As shell. The methodology presented here may be applied also to other core-shell NWs with a ternary shell and paves the way to correlating NW structure with functional properties that depend on the as-grown configuration of the NWs.

Electronically cloaked nanoparticles

NASA Astrophysics Data System (ADS)

Shen, Wenqing

The concept of electronic cloaking is to design objects invisible to conduction electrons. The approach of electronic cloaking has been recently suggested to design invisible nanoparticle dopants with electronic scattering cross section smaller than 1% of the physical cross section (pi a2), and therefore to enhance the carrier mobility of bulk materials. The proposed nanoparticles have core-shell structures. The dopants are incorporated inside the core, while the shell layer serves both as a spacer to separate the charge carriers from their parent atoms and as a cloaking shell to minimize the scattering cross section of the electrons from the ionized nanoparticles. Thermoelectric materials are usually highly doped to have enough carrier density. Using invisible dopants could achieve larger thermoelectric power factors by enhancing the electronic mobility. Core-shell nanoparticles show an advantage over one-layer nanoparticles, which are proposed in three-dimensional modulation doping. However designing such nanoparticles is not easy as there are too many parameters to be considered. This thesis first shows an approach to design hollow nanoparticles by applying constrains on variables. In the second part, a simple mapping approach is introduced where one can identify possible core-shell particles by comparing the dimensionless parameters of chosen materials with provided maps. In both parts of this work, several designs with realistic materials were made and proven to achieve electronic cloaking. Improvement in the thermoelectric power factor compared to the traditional impurity doping method was demonstrated in several cases.

L-edge sum rule analysis on 3d transition metal sites: from d10 to d0 and towards application to extremely dilute metallo-enzymes.

PubMed

Wang, Hongxin; Friedrich, Stephan; Li, Lei; Mao, Ziliang; Ge, Pinghua; Balasubramanian, Mahalingam; Patil, Daulat S

2018-03-28

According to L-edge sum rules, the number of 3d vacancies at a transition metal site is directly proportional to the integrated intensity of the L-edge X-ray absorption spectrum (XAS) for the corresponding metal complex. In this study, the numbers of 3d holes are characterized quantitatively or semi-quantitatively for a series of manganese (Mn) and nickel (Ni) complexes, including the electron configurations 3d 10 → 3d 0 . In addition, extremely dilute (<0.1% wt/wt) Ni enzymes were examined by two different approaches: (1) by using a high resolution superconducting tunnel junction X-ray detector to obtain XAS spectra with a very high signal-to-noise ratio, especially in the non-variant edge jump region; and (2) by adding an inert tracer to the sample that provides a prominent spectral feature to replace the weak edge jump for intensity normalization. In this publication, we present for the first time: (1) L-edge sum rule analysis for a series of Mn and Ni complexes that include electron configurations from an open shell 3d 0 to a closed shell 3d 10 ; (2) a systematic analysis on the uncertainties, especially on that from the edge jump, which was missing in all previous reports; (3) a clearly-resolved edge jump between pre-L 3 and post-L 2 regions from an extremely dilute sample; (4) an evaluation of an alternative normalization standard for L-edge sum rule analysis. XAS from two copper (Cu) proteins measured using a conventional semiconductor X-ray detector are also repeated as bridges between Ni complexes and dilute Ni enzymes. The differences between measuring 1% Cu enzymes and measuring <0.1% Ni enzymes are compared and discussed. This study extends L-edge sum rule analysis to virtually any 3d metal complex and any dilute biological samples that contain 3d metals.

Buckling of pressure-loaded, long, shear deformable, cylindrical laminated shells

NASA Astrophysics Data System (ADS)

Anastasiadis, John S.; Simitses, George J.

A higher-order shell theory was developed (kinematic relations, constitutive relations, equilibrium equations and boundary conditions), which includes initial geometric imperfections and transverse shear effects for a laminated cylindrical shell under the action of pressure, axial compression and in-plane shear. Through the perturbation technique, buckling equations are derived for the corresponding 'perfect geometry' symmetric laminated configuration. Critical pressures are computed for very long cylinders for several stacking sequences, several radius-to-total-thickness ratios, three lamina materials (boron/epoxy, graphite/epoxy, and Kevlar/epoxy), and three shell theories: classical, first-order shear deformable and higher- (third-)order shear deformable. The results provide valuable information concerning the applicability (accurate prediction of buckling pressures) of the various shell theories.

Tube-in-tube thermophotovoltaic generator

DOEpatents

Ashcroft, John; Campbell, Brian; DePoy, David

1998-01-01

A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell.

Electronic and Optical Properties of Core/Shell Pb16X16/Cd52X52 (X =S, Se, Te) Quantum Dots

NASA Astrophysics Data System (ADS)

Tamukong, Patrick; Mayo, Michael; Kilina, Svetlana

2015-03-01

The electronic and optoelectronic properties of semiconductor quantum dots (QDs) are mediated by surface defects due to the presence of dangling bonds producing trap states within the HOMO-LUMO energy gap, and contributing to fluorescence quenching. Surface capping ligands are generally used to alleviate this problem and increase the quantum yields of QDs. An alternative way is to synthesize core-shell QD structures; i.e., a QD core with a shell of another semiconductor material. We have investigated the effects of Cd52X52 shells on the photoexcited dynamics of Pb16X16 (X =S, Se, Te) QDs. The thin (~ 0.50 nm) shells were found to result largely in type I core/shell structures and a blue shift of the absorption spectra. Our studies revealed fairly strong core-shell hybridization in the electronic states close to the conduction band (CB) edge for Pb16S16andPb16Se16 cores, whereas for the Pb16Te16 core, such CB states were largely shell-like in nature. Nonadiabatic DFT-based dynamics, coupled with the surface hopping method, was used to study the effects of the core and shell compositions on energy relaxation rates in these systems.

The effects of the chemical composition and strain on the electronic properties of GaSb/InAs core-shell nanowires

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

Ning, Feng; Wang, Dan; Tang, Li-Ming, E-mail: lmtang@hnu.edu.cn

2014-09-07

The effects of the chemical composition and strain on the electronic properties of [111] zinc-blende (ZB) and [0001] wurtzite (WZ) GaSb/InAs core-shell nanowires (NWs) with different core diameters and shell thicknesses are studied using first-principles methods. The band structures of the [111] ZB GaSb/InAs core-shell NWs underwent a noticeable type-I/II band alignment transition, associated with a direct-to-indirect band gap transition under a compressive uniaxial strain. The band structures of the [0001] WZ GaSb/InAs core-shell NWs preserved the direct band gap under either compressive or tensile uniaxial strains. In addition, the band gaps and the effective masses of the carriers couldmore » be tuned by their composition. For the core-shell NWs with a fixed GaSb-core size, the band gaps decreased linearly with an increasing InAs-shell thickness, caused by the significant downshift of the conduction bands. For the [111] ZB GaSb/InAs core-shell NWs, the calculated effective masses indicated that the transport properties could be changed from hole-dominated conduction to electron-dominated conduction by changing the InAs-shell thickness.« less

Optimal Design of Grid-Stiffened Panels and Shells With Variable Curvature

NASA Technical Reports Server (NTRS)

Ambur, Damodar R.; Jaunky, Navin

2001-01-01

A design strategy for optimal design of composite grid-stiffened structures with variable curvature subjected to global and local buckling constraints is developed using a discrete optimizer. An improved smeared stiffener theory is used for the global buckling analysis. Local buckling of skin segments is assessed using a Rayleigh-Ritz method that accounts for material anisotropy and transverse shear flexibility. The local buckling of stiffener segments is also assessed. Design variables are the axial and transverse stiffener spacing, stiffener height and thickness, skin laminate, and stiffening configuration. Stiffening configuration is herein defined as a design variable that indicates the combination of axial, transverse and diagonal stiffeners in the stiffened panel. The design optimization process is adapted to identify the lightest-weight stiffening configuration and stiffener spacing for grid-stiffened composite panels given the overall panel dimensions. in-plane design loads, material properties. and boundary conditions of the grid-stiffened panel or shell.

Drastic difference between hole and electron injection through the gradient shell of CdxSeyZn1-xS1-y quantum dots.

PubMed

Abdellah, Mohamed; Poulsen, Felipe; Zhu, Qiushi; Zhu, Nan; Žídek, Karel; Chábera, Pavel; Corti, Annamaria; Hansen, Thorsten; Chi, Qijin; Canton, Sophie E; Zheng, Kaibo; Pullerits, Tõnu

2017-08-31

Ultrafast fluorescence spectroscopy was used to investigate the hole injection in Cd x Se y Zn 1-x S 1-y gradient core-shell quantum dot (CSQD) sensitized p-type NiO photocathodes. A series of CSQDs with a wide range of shell thicknesses was studied. Complementary photoelectrochemical cell measurements were carried out to confirm that the hole injection from the active core through the gradient shell to NiO takes place. The hole injection from the valence band of the QDs to NiO depends much less on the shell thickness when compared to the corresponding electron injection to n-type semiconductor (ZnO). We simulate the charge carrier tunneling through the potential barrier due to the gradient shell by numerically solving the Schrödinger equation. The details of the band alignment determining the potential barrier are obtained from X-ray spectroscopy measurements. The observed drastic differences between the hole and electron injection are consistent with a model where the hole effective mass decreases, while the gradient shell thickness increases.

Observation of hole accumulation in Ge/Si core/shell nanowires using off-axis electron holography.

PubMed

Li, Luying; Smith, David J; Dailey, Eric; Madras, Prashanth; Drucker, Jeff; McCartney, Martha R

2011-02-09

Hole accumulation in Ge/Si core/shell nanowires (NWs) has been observed and quantified using off-axis electron holography and other electron microscopy techniques. The epitaxial [110]-oriented Ge/Si core/shell NWs were grown on Si (111) substrates by chemical vapor deposition through the vapor-liquid-solid growth mechanism. High-angle annular-dark-field scanning transmission electron microscopy images and off-axis electron holograms were obtained from specific NWs. The excess phase shifts measured by electron holography across the NWs indicated the presence of holes inside the Ge cores. Calculations based on a simplified coaxial cylindrical model gave hole densities of (0.4 ± 0.2) /nm(3) in the core regions.

Electric current distribution of a multiwall carbon nanotube

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

Chen, Li-Ying; Chang, Chia-Seng, E-mail: jasonc@phys.sinica.edu.tw; Institute of Physics, Academia Sinica, Taipei 11529, Taiwan

2016-07-15

The electric current distribution in a multiwall carbon nanotube (MWCNT) was studied by in situ measuring the electric potential along an individual MWCNT in the ultra-high vacuum transmission electron microscope (TEM). The current induced voltage drop along each section of a side-bonded MWCNT was measured by a potentiometric probe in TEM. We have quantitatively derived that the current on the outermost shell depends on the applied current and the shell diameter. More proportion of the total electronic carriers hop into the inner shells when the applied current is increased. The larger a MWCNT’s diameter is, the easier the electronic carriersmore » can hop into the inner shells. We observed that, for an 8 nm MWCNT with 10 μA current applied, 99% of the total current was distributed on the outer two shells.« less

Green synthesis and characterization of size tunable silica-capped gold core-shell nanoparticles

NASA Astrophysics Data System (ADS)

Wangoo, Nishima; Shekhawat, Gajendra; Wu, Jin-Song; Bhasin, Aman K. K.; Suri, C. R.; Bhasin, K. K.; Dravid, Vinayak

2012-08-01

Silica-coated gold nanoparticles (Au@SiO2) with controlled silica-shell thickness were prepared by a modified Stober's method using 10-nm gold nanoparticles (AuNPs) as seeds. The AuNPs were silica-coated with a sol-gel reaction using tetraethylorthosilicate (TEOS) as a silica source and ammonia as a catalyst. An increase in TEOS concentration resulted in an increase in shell thickness. The NPs were characterized by transmission electron microscopy, selected area electron diffraction, energy-dispersive X-ray spectroscopy, scanning near-field ultrasound holography and scanning transmission electron microscopy. The method required no surface modification and the synthesized core shell nanoparticles can be used for various types of biological applications.

Heat resistant protective hand covering

NASA Technical Reports Server (NTRS)

Sidman, K. R.; Arons, I. J. (Inventor)

1984-01-01

The heat resistant, protective glove is made up of first and second shell sections which define a palm side and a backside, respectively. The first shell section is made of a twill wave fabric of a temperature-resistant aromatic polyamide fiber. The second shell section is made of a knitted fabric of a temperature-resistant aromatic polyamide fiber. The first and second shell sections are secured to one another, e.g., by sewing, to provide the desired glove configuration and an opening for insertion of the wearer's hand. The protective glove also includes a first liner section which is secured to and overlies the inner surface of the first shell section and is made of a felt fabric of a temperature-resistant aromatic polyamide fiber and has a flame resistant, elastomenic coating on the surface facing and overlying the inner surface of the first shell section.

High-temperature ceramic heat exchanger element for a solar thermal receiver

NASA Technical Reports Server (NTRS)

Strumpf, H. J.; Kotchick, D. M.; Coombs, M. G.

1982-01-01

A study has been completed on the development of a high-temperature ceramic heat exchanger element to be integrated into a solar reciver producing heated air. A number of conceptual designs were developed for heat exchanger elements of differing configuration. These were evaluated with respect to thermal performance, pressure drop, structural integrity, and fabricability. The final design selection identified a finned ceramic shell as the most favorable concept. The ceramic shell is surrounded by a larger metallic shell. The flanges of the two shells are sealed to provide a leak-tight pressure vessel. The ceramic shell is fabricated by an innovative combination of slip casting the receiver walls and precision casting the heat transfer finned plates. The fins are bonded to the shell during firing. Fabrication of a one-half scale demonstrator ceramic receiver has been completed.

The effects of staggered bandgap in the InP/CdSe and CdSe/InP core/shell quantum dots.

PubMed

Kim, Sunghoon; Park, Jaehyun; Kim, Sungwoo; Jung, Won; Sung, Jaeyoung; Kim, Sang-Wook

2010-06-15

New type-II structures of CdSe/InP and InP/CdSe core-shell nanocrystals which have staggered bandgap alignment were fabricated. Using a simple model for the wave function for electrons and holes in InP/CdSe and CdSe/InP core/shell nanocrystals showed the wave function of the electron and hole spread into the shell, respectively. The probability density of the InP/CdSe and CdSe/InP core/shell QDs also showed a similar tendency. As a result, the structure exhibits increased delocalization of electrons and holes, leading to a red-shift in absorption and emission. Quantum yield increased in the InP/CdSe, however decreased in the CdSe/InP. The reason may be due to the surface trap and high activation barrier for de-trapping in the InP shell. 2010 Elsevier Inc. All rights reserved.

Microbial synthesis of core/shell gold/palladium nanoparticles for applications in green chemistry

PubMed Central

Deplanche, Kevin; Merroun, Mohamed L.; Casadesus, Merixtell; Tran, Dung T.; Mikheenko, Iryna P.; Bennett, James A.; Zhu, Ju; Jones, Ian P.; Attard, Gary A.; Wood, J.; Selenska-Pobell, Sonja; Macaskie, Lynne E.

2012-01-01

We report a novel biochemical method based on the sacrificial hydrogen strategy to synthesize bimetallic gold (Au)–palladium (Pd) nanoparticles (NPs) with a core/shell configuration. The ability of Escherichia coli cells supplied with H2 as electron donor to rapidly precipitate Pd(II) ions from solution is used to promote the reduction of soluble Au(III). Pre-coating cells with Pd(0) (bioPd) dramatically accelerated Au(III) reduction, with the Au(III) reduction rate being dependent upon the initial Pd loading by mass on the cells. Following Au(III) addition, the bioPd–Au(III) mixture rapidly turned purple, indicating the formation of colloidal gold. Mapping of bio-NPs by energy dispersive X-ray microanalysis suggested Au-dense core regions and peripheral Pd but only Au was detected by X-ray diffraction (XRD) analysis. However, surface analysis of cleaned NPs by cyclic voltammetry revealed large Pd surface sites, suggesting, since XRD shows no crystalline Pd component, that layers of Pd atoms surround Au NPs. Characterization of the bimetallic particles using X-ray absorption spectroscopy confirmed the existence of Au-rich core and Pd-rich shell type bimetallic biogenic NPs. These showed comparable catalytic activity to chemical counterparts with respect to the oxidation of benzyl alcohol, in air, and at a low temperature (90°C). PMID:22399790

Abnormal elastic modulus behavior in a crystalline-amorphous core-shell nanowire system.

PubMed

Lee, Jeong Hwan; Choi, Su Ji; Kwon, Ji Hwan; Van Lam, Do; Lee, Seung Mo; Kim, An Soon; Baik, Hion Suck; Ahn, Sang Jung; Hong, Seong Gu; Yun, Yong Ju; Kim, Young Heon

2018-06-13

We investigated the elastic modulus behavior of crystalline InAs/amorphous Al2O3 core-shell heterostructured nanowires with shell thicknesses varying between 10 and 90 nm by conducting in situ tensile tests inside a transmission electron microscope (TEM). Counterintuitively, the elastic modulus behaviors of InAs/Al2O3 core-shell nanowires differ greatly from those of bulk-scale composite materials, free from size effects. According to our results, the elastic modulus of InAs/Al2O3 core-shell nanowires increases, peaking at a shell thickness of 40 nm, and then decreases in the range of 50-90 nm. This abnormal behavior is attributed to the continuous decrease in the elastic modulus of the Al2O3 shell as the thickness increases, which is caused by changes in the atomic/electronic structure during the atomic layer deposition process and the relaxation of residual stress/strain in the shell transferred from the interfacial mismatch between the core and shell materials. A novel method for estimating the elastic modulus of the shell in a heterostructured core-shell system was suggested by considering these two effects, and the predictions from the suggested method coincided well with the experimental results. We also found that the former and latter effects account for 89% and 11% of the change in the elastic modulus of the shell. This study provides new insight by showing that the size dependency, which is caused by the inhomogeneity of the atomic/electronic structure and the residual stress/strain, must be considered to evaluate the mechanical properties of heterostructured nanowires.

Dynamics of thin-shell wormholes with different cosmological models

NASA Astrophysics Data System (ADS)

Sharif, Muhammad; Mumtaz, Saadia

This work is devoted to investigate the stability of thin-shell wormholes in Einstein-Hoffmann-Born-Infeld electrodynamics. We also study the attractive and repulsive characteristics of these configurations. A general equation-of-state is considered in the form of linear perturbation which explores the stability of the respective wormhole solutions. We assume Chaplygin, linear and logarithmic gas models to study exotic matter at thin-shell and evaluate stability regions for different values of the involved parameters. It is concluded that the Hoffmann-Born-Infeld parameter and electric charge enhance the stability regions.

K-shell X-ray transition energies of multi-electron ions of silicon and sulfur

NASA Astrophysics Data System (ADS)

Beiersdorfer, P.; Brown, G. V.; Hell, N.; Santana, J. A.

2017-10-01

Prompted by the detection of K-shell absorption or emission features in the spectra of plasma surrounding high mass X-ray binaries and black holes, recent measurements using the Livermore electron beam ion trap have focused on the energies of the n = 2 to n = 1 K-shell transitions in the L-shell ions of lithiumlike through fluorinelike silicon and sulfur. In parallel, we have made calculations of these transitions using the Flexible Atomic Code and the multi-reference Møller-Plesset (MRMP) atomic physics code. Using this code we have attempted to produce sets of theoretical atomic data with spectroscopic accuracy for all the L-shell ions of silicon and sulfur. We present results of our calculations for oxygenlike and fluorinelike silicon and compare them to the recent electron beam ion trap measurements as well as previous calculations.

K-shell X-ray transition energies of multi-electron ions of silicon and sulfur

DOE PAGES

Beiersdorfer, P.; Brown, G. V.; Hell, N.; ...

2017-04-20

Prompted by the detection of K-shell absorption or emission features in the spectra of plasma surrounding high mass X-ray binaries and black holes, recent measurements using the Livermore electron beam ion trap have focused on the energies of the n = 2 to n = 1 K-shell transitions in the L-shell ions of lithiumlike through fluorinelike silicon and sulfur. In parallel, we have made calculations of these transitions using the Flexible Atomic Code and the multi-reference Møller-Plesset (MRMP) atomic physics code. Using this code we have attempted to produce sets of theoretical atomic data with spectroscopic accuracy for all themore » L-shell ions of silicon and sulfur. Here, we present results of our calculations for oxygenlike and fluorinelike silicon and compare them to the recent electron beam ion trap measurements as well as previous calculations.« less

Architecture engineering toward highly active palladium integrated titanium dioxide yolk-double-shell nanoreactor for catalytic applications.

PubMed

Liu, Baocang; Wang, Qin; Yu, Shengli; Jing, Peng; Liu, Lixia; Xu, Guangran; Zhang, Jun

2014-10-21

Rational design of the hierarchical architecture of a material with well controlled functionality is crucially important for improving its properties. In this paper, we present the general strategies for rationally designing and constructing three types of hierarchical Pd integrated TiO2 double-shell architectures, i.e. yolk-double-shell TiO2 architecture (Pd@TiO2/Pd@TiO2) with yolk-type Pd nanoparticles residing inside the central cavity of the hollow TiO2 structure; ultrafine Pd nanoparticles homogenously dispersed on both the external and internal surfaces of the inner TiO2 shell; and double-shell TiO2 architecture (@TiO2/Pd@TiO2) with Pd nanoparticles solely loaded on the external surface of the inner TiO2 shell, and double-shell TiO2 architecture (@TiO2@Pd@TiO2) with Pd nanoparticles dispersed in the interlayer space of double TiO2 shells, via newly developed Pd(2+) ion-diffusion and Pd sol impregnation methodologies. These architectures are well controlled in structure, size, morphology, and configuration with Pd nanoparticles existing in various locations. Owing to the variable synergistic effects arising from the location discrepancies of Pd nanoparticle in the architectures, they exhibit remarkable variations in catalytic activity. In particular, different from previously reported yolk-shell structures, the obtained yolk-double-shell Pd@TiO2/Pd@TiO2 architecture, which is revealed for the first time, possesses a uniform hierarchical structure, narrow size distribution, and good monodispersibility, and it creates two Pd-TiO2 interfaces on the external and internal surfaces of the inner TiO2 shell, leading to the strongest synergistic effect of Pd nanoparticles with TiO2 shell. Furthermore, the interlayer chamber between the double TiO2 shells connecting with the central cavity of the hollow TiO2 structure through the mesoporous TiO2 wall forms a nanoreactor for enriching the reactants and preventing the deletion of Pd nanoparticles during the reaction, thus greatly accelerating the reaction speed. Owing to its structural features, yolk-double-shell Pd@TiO2/Pd@TiO2 architecture exhibits extremely high catalytic performance on the Suzuki-Miyaura coupling reaction. The synthetic methodologies are robust for fabricating double-shell architectures with various configurations for applications such as in catalysis, drug delivery, and medicine release. The obtained double-shell architectures may be used as novel catalyst systems with highly efficient catalytic performance for other catalytic reactions.

Off-shell amplitudes as boundary integrals of analytically continued Wilson line slope

NASA Astrophysics Data System (ADS)

Kotko, P.; Serino, M.; Stasto, A. M.

2016-08-01

One of the methods to calculate tree-level multi-gluon scattering amplitudes is to use the Berends-Giele recursion relation involving off-shell currents or off-shell amplitudes, if working in the light cone gauge. As shown in recent works using the light-front perturbation theory, solutions to these recursions naturally collapse into gauge invariant and gauge-dependent components, at least for some helicity configurations. In this work, we show that such structure is helicity independent and emerges from analytic properties of matrix elements of Wilson line operators, where the slope of the straight gauge path is shifted in a certain complex direction. This is similar to the procedure leading to the Britto-Cachazo-Feng-Witten (BCFW) recursion, however we apply a complex shift to the Wilson line slope instead of the external momenta. While in the original BCFW procedure the boundary integrals over the complex shift vanish for certain deformations, here they are non-zero and are equal to the off-shell amplitudes. The main result can thus be summarized as follows: we derive a decomposition of a helicity-fixed off-shell current into gauge invariant component given by a matrix element of a straight Wilson line plus a reminder given by a sum of products of gauge invariant and gauge dependent quantities. We give several examples realizing this relation, including the five-point next-to-MHV helicity configuration.

Long implosion time (240 ns) Z-pinch experiments with a large diameter (12 cm) double-shell nozzle

NASA Astrophysics Data System (ADS)

Levine, J. S.; Banister, J. W.; Failor, B. H.; Qi, N.; Song, Y.; Sze, H. M.; Fisher, A.

2004-05-01

Recently, an 8 cm diameter double-shell nozzle has produced argon Z pinches with high K-shell yields with implosion time of 210 ns. To produce even longer implosion time Z pinches for facilities such as Decade Quad [D. Price, et al., "Electrical and Mechanical Design of the Decade Quad in PRS Mode," in Proceedings of the 12th IEEE Pulsed Power Conference, Monterey, CA, edited by C. Stallings and H. Kirbie (IEEE, New York, 1999), p. 489] (9 MA short circuit current at 300 ns), a larger nozzle (12 cm outer diameter) was designed and fabricated. During initial testing on Double-EAGLE [P. Sincerny et al., Proceedings of the 5th IEEE Pulsed Power Conference, Arlington, VA, edited by M. F. Rose and P. J. Turchi (IEEE, New York, 1985), p. 151], 9 kJ of argon K-shell radiation in a 6 ns full width at half maximum pulse was produced with a 240 ns implosion. The initial gas distributions produced by various nozzle configurations have been measured and their impact on the final radiative characteristics of the pinch are presented. The addition of a central jet to increase the initial gas density near the axis is observed to enhance the pinch quality, increasing K-shell yield by 17% and power by 40% in the best configuration tested.

Shannon entropies and Fisher information of K-shell electrons of neutral atoms

NASA Astrophysics Data System (ADS)

Sekh, Golam Ali; Saha, Aparna; Talukdar, Benoy

2018-02-01

We represent the two K-shell electrons of neutral atoms by Hylleraas-type wave function which fulfils the exact behavior at the electron-electron and electron-nucleus coalescence points and, derive a simple method to construct expressions for single-particle position- and momentum-space charge densities, ρ (r) and γ (p) respectively. We make use of the results for ρ (r) and γ (p) to critically examine the effect of correlation on bare (uncorrelated) values of Shannon information entropies (S) and of Fisher information (F) for the K-shell electrons of atoms from helium to neon. Due to inter-electronic repulsion the values of the uncorrelated Shannon position-space entropies are augmented while those of the momentum-space entropies are reduced. The corresponding Fisher information are found to exhibit opposite behavior in respect of this. Attempts are made to provide some plausible explanation for the observed response of S and F to electronic correlation.

Ultraviolet Thomson Scattering from Direct-Drive Coronal Plasmas in Multilayer Targets

NASA Astrophysics Data System (ADS)

Henchen, R. J.; Goncharov, V. N.; Michel, D. T.; Follett, R. K.; Katz, J.; Froula, D. H.

2014-10-01

Ultraviolet (λ4 ω = 263 nm) Thomson scattering (TS) was used to probe ion-acoustic waves (IAW's) and electron plasma waves (EPW's) from direct-drive coronal plasmas. Fifty-nine drive beams (λ3 ω = 351 nm) illuminate a spherical target with a radius of ~ 860 μ m. A series of experiments studied the effect of higher electron temperature near the 3 ω quarter-critical surface (~ 2 . 5 ×1021 cm-3) on laser-plasma interactions resulting from a Si layer in the target. Electron temperatures and densities were measured from 150 to 400 μm from the initial target surface. Standard CH shells were compared to two-layered shells of CH and Si and three-layered shells of CH, Si, and CH. These multilayer targets have less hot-electron energy than standard CH shells as a result of higher electron temperature in the coronal plasmas. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

ControlShell: A real-time software framework

NASA Technical Reports Server (NTRS)

Schneider, Stanley A.; Chen, Vincent W.; Pardo-Castellote, Gerardo

1994-01-01

The ControlShell system is a programming environment that enables the development and implementation of complex real-time software. It includes many building tools for complex systems, such as a graphical finite state machine (FSM) tool to provide strategic control. ControlShell has a component-based design, providing interface definitions and mechanisms for building real-time code modules along with providing basic data management. Some of the system-building tools incorporated in ControlShell are a graphical data flow editor, a component data requirement editor, and a state-machine editor. It also includes a distributed data flow package, an execution configuration manager, a matrix package, and an object database and dynamic binding facility. This paper presents an overview of ControlShell's architecture and examines the functions of several of its tools.

Tube-in-tube thermophotovoltaic generator

DOEpatents

Ashcroft, J.; Campbell, B.; DePoy, D.

1998-06-30

A thermophotovoltaic device includes at least one thermal radiator tube, a cooling tube concentrically disposed within each thermal radiator tube and an array of thermophotovoltaic cells disposed on the exterior surface of the cooling tube. A shell having a first end and a second end surrounds the thermal radiator tube. Inner and outer tubesheets, each having an aperture corresponding to each cooling tube, are located at each end of the shell. The thermal radiator tube extends within the shell between the inner tubesheets. The cooling tube extends within the shell through the corresponding apertures of the two inner tubesheets to the corresponding apertures of the two outer tubesheets. A plurality of the thermal radiator tubes can be arranged in a staggered or an in-line configuration within the shell. 8 figs.

Linear Static Behavior of Damaged Laminated Composite Plates and Shells

PubMed Central

2017-01-01

A mathematical scheme is proposed here to model a damaged mechanical configuration for laminated and sandwich structures. In particular, two kinds of functions defined in the reference domain of plates and shells are introduced to weaken their mechanical properties in terms of engineering constants: a two-dimensional Gaussian function and an ellipse shaped function. By varying the geometric parameters of these distributions, several damaged configurations are analyzed and investigated through a set of parametric studies. The effect of a progressive damage is studied in terms of displacement profiles and through-the-thickness variations of stress, strain, and displacement components. To this end, a posteriori recovery procedure based on the three-dimensional equilibrium equations for shell structures in orthogonal curvilinear coordinates is introduced. The theoretical framework for the two-dimensional shell model is based on a unified formulation able to study and compare several Higher-order Shear Deformation Theories (HSDTs), including Murakami’s function for the so-called zig-zag effect. Thus, various higher-order models are used and compared also to investigate the differences which can arise from the choice of the order of the kinematic expansion. Their ability to deal with several damaged configurations is analyzed as well. The paper can be placed also in the field of numerical analysis, since the solution to the static problem at issue is achieved by means of the Generalized Differential Quadrature (GDQ) method, whose accuracy and stability are proven by a set of convergence analyses and by the comparison with the results obtained through a commercial finite element software. PMID:28773170

Fast detection of toxic industrial compounds by laser ion mobility spectrometry

NASA Astrophysics Data System (ADS)

Oberhuettinger, Carola; Langmeier, Andreas; Oberpriller, Helmut; Kessler, Matthias; Goebel, Johann; Mueller, Gerhard

2009-05-01

Trace detection of toxic industrial compounds has been investigated with the help of a laser ion mobility spectrometer (LIMS). The LIMS was equipped with a tuneable UV laser source for enabling two-photon ionization of the analyte gases and an ion drift tube for the measurement of the ion mobility. Different aromatic and aliphatic hydrocarbons as well as amines were investigated. We find that the first class of molecules can be well ionized due to the delocalization of their valence electron shells and the second due to the presence of non-bonding electrons in lone-pair orbitals. Selectivity of detection is attained on the basis of molecule-specific photo-ionization and drift time spectra. Ion currents were found to scale linearly with the substance concentration over several orders of magnitude down to the detection limits in the ppt range. As besides toxic industrial compounds, similar electron configurations also occur in illicit drugs, toxins and pharmaceutical substances, LIMS can be applied in a variety of fields ranging from environmental analysis, air pollution monitoring, drug detection and chemical process monitoring.

Laser–plasma interactions for fast ignition

DOE PAGES

Kemp, A. J.; Fiuza, F.; Debayle, A.; ...

2014-04-17

In the electron-driven fast-ignition approach to inertial confinement fusion, petawatt laser pulses are required to generate MeV electrons that deposit several tens of kilojoules in the compressed core of an imploded DT shell. We review recent progress in the understanding of intense laser- plasma interactions (LPI) relevant to fast ignition. Increases in computational and modeling capabilities, as well as algorithmic developments have led to enhancement in our ability to perform multidimensional particle-in-cell (PIC) simulations of LPI at relevant scales. We discuss the physics of the interaction in terms of laser absorption fraction, the laser-generated electron spectra, divergence, and their temporalmore » evolution. Scaling with irradiation conditions such as laser intensity, f-number and wavelength are considered, as well as the dependence on plasma parameters. Different numerical modeling approaches and configurations are addressed, providing an overview of the modeling capabilities and limitations. In addition, we discuss the comparison of simulation results with experimental observables. In particular, we address the question of surrogacy of today's experiments for the full-scale fast ignition problem.« less

Fabrication of core-shell micro/nanoparticles for programmable dual drug release by emulsion electrospraying

NASA Astrophysics Data System (ADS)

Wang, Yazhou; Zhang, Yiqiong; Wang, Bochu; Cao, Yang; Yu, Qingsong; Yin, Tieying

2013-06-01

The study aimed at constructing a novel drug delivery system for programmable multiple drug release controlled with core-shell structure. The core-shell structure consisted of chitosan nanoparticles as core and polyvinylpyrrolidone micro/nanocoating as shell to form core-shell micro/nanoparticles, which was fabricated by ionic gelation and emulsion electrospray methods. As model drug agents, Naproxen and rhodamine B were encapsulated in the core and shell regions, respectively. The core-shell micro/nanoparticles thus fabricated were characterized and confirmed by scanning electron microscope, transmission electron microscope, and fluorescence optical microscope. The core-shell micro/nanoparticles showed good release controllability through drug release experiment in vitro. It was noted that a programmable release pattern for dual drug agents was also achieved by adjusting their loading regions in the core-shell structures. The results indicate that emulsion electrospraying technology is a promising approach in fabrication of core-shell micro/nanoparticles for programmable dual drug release. Such a novel multi-drug delivery system has a potential application for the clinical treatment of cancer, tuberculosis, and tissue engineering.

Trends in Ionization Energy of Transition-Metal Elements

ERIC Educational Resources Information Center

Matsumoto, Paul S.

2005-01-01

A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…

Structural and electronic properties of CdSe/ZnS and ZnS/CdSe core/shell nanowires via first principles study

NASA Astrophysics Data System (ADS)

Rehman, Shafiq Ur; Li, H. M.; Ding, Z. J.

2018-05-01

First principles calculations have been performed to predict the structural stability and electronic structures of hydrogen passivated wurtzite CdSe/ZnS and ZnS/CdSe core/shell nanowires (CSNWs) in the [0001] direction. The calculated binding energy shows that ZnS/CdSe CSNWs are more stable than CdSe/ZnS CSNWs and the stability of ZnS/CdSe CSNWs increases with increasing the thickness of ZnS shell. The modulated electronic band gap demonstrates an increase when the size of both CSNWs is reduced, as a result of the quantum confinement effect. The core-to-shell chemical composition of atoms shows that a strong composition effect also exists in these CSNWs, which in turn affects their electronic properties. Our simulated results show that the photoemission spectra of the CSNWs can be significantly improved by tuning the energy gap of CSNWs.

Stress concentration factors for circular, reinforced penetrations in pressurized cylindrical shells. Ph.D. Thesis - Virginia Univ.

NASA Technical Reports Server (NTRS)

Ramsey, J. W., Jr.

1975-01-01

The effect on stresses in a cylindrical shell with a circular penetration subject to internal pressure was investigated in thin, shallow linearly, elastic cylindrical shells. Results provide numerical predictions of peak stress concentration factors around nonreinforced and reinforced penetrations in pressurized cylindrical shells. Analytical results were correlated with published formulas, as well as theoretical and experimental results. An accuracy study was made of the finite element program for each of the configurations considered important in pressure vessel technology. A formula is developed to predict the peak stress concentration factor for analysis and/or design in conjunction with the ASME Boiler and Pressure Vessel Code.

Fabrication of diamond shells

DOEpatents

Hamza, Alex V.; Biener, Juergen; Wild, Christoph; Woerner, Eckhard

2016-11-01

A novel method for fabricating diamond shells is introduced. The fabrication of such shells is a multi-step process, which involves diamond chemical vapor deposition on predetermined mandrels followed by polishing, microfabrication of holes, and removal of the mandrel by an etch process. The resultant shells of the present invention can be configured with a surface roughness at the nanometer level (e.g., on the order of down to about 10 nm RMS) on a mm length scale, and exhibit excellent hardness/strength, and good transparency in the both the infra-red and visible. Specifically, a novel process is disclosed herein, which allows coating of spherical substrates with optical-quality diamond films or nanocrystalline diamond films.

Theoretical Analysis of the Electron Spiral Toroid Concept

NASA Technical Reports Server (NTRS)

Cambier, Jean-Luc; Micheletti, David A.; Bushnell, Dennis M. (Technical Monitor)

2000-01-01

This report describes the analysis of the Electron Spiral Toroid (EST) concept being promoted by Electron Power Systems Inc. (EPS). The EST is described as a toroidal plasma structure composed Of ion and electron shells. It is claimed that the EST requires little or no external confinement, despite the extraordinarily large energy densities resulting from the self-generating magnetic fields. The present analysis is based upon documentation made available by EPS, a previous description of the model by the Massachusetts Institute of Technology (MIT), and direct discussions with EPS and MIT. It is found that claims of absolute stability and large energy storage capacities of the EST concept have not been substantiated. Notably, it can be demonstrated that the ion fluid is fundamentally unstable. Although various scenarios for ion confinement were subsequently suggested by EPS and MIT, none were found to be plausible. Although the experimental data does not prove the existence of EST configurations, there is undeniable experimental evidence that some type of plasma structures whose characteristics remain to be determined are observed. However, more realistic theoretical models must first be developed to explain their existence and properties before applications of interest to NASA can he assessed and developed.

PMMA/PS coaxial electrospinning: core-shell fiber morphology as a function of material parameters

NASA Astrophysics Data System (ADS)

Rahmani, Shahrzad; Arefazar, Ahmad; Latifi, Masoud

2017-03-01

Core-shell fibers of polymethyl methacrylate (PMMA) and polystyrene (PS) have been successfully electrospun by coaxial electrospinning. To evaluate the influence of the solvent on the final fiber morphology, four types of organic solvents were used in the shell solution while the core solvent was preserved. Morphological observations with scanning electron microscopy, transmission electron microscopy and optical microscopy revealed that both core and shell solvent properties were involved in the final fiber morphology. To explain this involvement, alongside a discussion of the Bagley solubility graph of PS and PMMA, a novel criterion based on solvent physical properties was introduced. A theoretical model based on the momentum conservation principle was developed and applied for describing the dependence of the core and shell diameters to their solvent combinations. Different concentrations of core and shell were also investigated in the coaxial electrospinning of PMMA/PS. The core-shell fiber morphologies with different core and shell concentrations were compared with their single electrospun fibers.

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

Adam, C.; Klimas, P.; Sanchez-Guillen, J.

For the baby Skyrme model with a specific potential, compacton solutions, i.e., configurations with a compact support and parabolic approach to the vacuum, are derived. Specifically, in the nontopological sector, we find spinning Q-balls and Q-shells, as well as peakons. Moreover, we obtain compact baby skyrmions with nontrivial topological charge. All these solutions may form stable multisoliton configurations provided they are sufficiently separated.

Absolute cross-section measurements of inner-shell ionization

NASA Astrophysics Data System (ADS)

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

1994-12-01

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

Electronic shell structure in Ga12 icosahedra and the relation to the bulk forms of gallium.

PubMed

Schebarchov, D; Gaston, N

2012-07-28

The electronic structure of known cluster compounds with a cage-like icosahedral Ga(12) centre is studied by first-principles theoretical methods, based on density functional theory. We consider these hollow metalloid nanostructures in the context of the polymorphism of the bulk, and identify a close relation to the α phase of gallium. This previously unrecognised connection is established using the electron localisation function, which reveals the ubiquitous presence of radially-pointing covalent bonds around the Ga(12) centre--analogous to the covalent bonds between buckled deltahedral planes in α-Ga. Furthermore, we find prominent superatom shell structure in these clusters, despite their hollow icosahedral motif and the presence of covalent bonds. The exact nature of the electronic shell structure is contrasted with simple electron shell models based on jellium, and we demonstrate how the interplay between gallium dimerisation, ligand- and crystal-field effects can alter the splitting of the partially filled 1F shell. Finally, in the unique compound where the Ga(12) centre is bridged by six phosphorus ligands, the electronic structure most closely resembles that of δ-Ga and there are no well-defined superatom orbitals. The results of this comprehensive study bring new insights into the nature of chemical bonding in metalloid gallium compounds and the relation to bulk gallium metal, and they may also guide the development of more general models for ligand-protected clusters.

Electronic excitations in long polyenes revisited

NASA Astrophysics Data System (ADS)

Schmidt, Maximilian; Tavan, Paul

2012-03-01

We apply the valence shell model OM2 [W. Weber and W. Thiel, Theor. Chem. Acc. 103, 495, (2000), 10.1007/s002149900083] combined with multireference configuration interaction (MRCI) to compute the vertical excitation energies and transition dipole moments of the low-energy singlet excitations in the polyenes with 4 ⩽ N ⩽ 22π-electrons. We find that the OM2/MRCI descriptions closely resemble those of Pariser-Parr-Pople (PPP) π-electron models [P. Tavan and K. Schulten, Phys. Rev. B 36, 4337, (1987)], if equivalent MRCI procedures and regularly alternating model geometries are used. OM2/MRCI optimized geometries are shown to entail improved descriptions particularly for smaller polyenes (N ⩽ 12), for which sizeable deviations from the regular model geometries are found. With configuration interaction active spaces covering also the σ- in addition to the π-electrons, OM2/MRCI excitation energies turn out to become smaller by at most 0.35 eV for the ionic and 0.15 eV for the covalent excitations. The particle-hole (ph) symmetry, which in Pariser-Parr-Pople models arises from the zero-differential overlap approximation, is demonstrated to be only weakly broken in OM2 such that the oscillator strengths of the covalent 1B_u^- states, which artificially vanish in ph-symmetric models, are predicted to be very small. According to OM2/MRCI and experimental data the 1B_u^- state is the third excited singlet state for N < 12 and becomes the second for N ⩾ 14. By comparisons with results of other theoretical approaches and experimental evidence we argue that deficiencies of the particular MRCI method employed by us, which show up in a poor size consistency of the covalent excitations for N > 12, are caused by its restriction to at most doubly excited references.

Characterization of core–shell MOF particles by depth profiling experiments using on-line single particle mass spectrometry

DOE PAGES

Cahill, J. F.; Fei, H.; Cohen, S. M.; ...

2015-01-05

Materials with core-shell structures have distinct properties that lend themselves to a variety of potential applications. Characterization of small particle core-shell materials presents a unique analytical challenge. Herein, single particles of solid-state materials with core-shell structures were measured using on-line aerosol time-of-flight mass spectrometry (ATOFMS). Laser 'depth profiling' experiments verified the core-shell nature of two known core-shell particle configurations (< 2 mu m diameter) that possessed inverted, complimentary core-shell compositions (ZrO2@SiO2 versus SiO2@ZrO2). The average peak area ratios of Si and Zr ions were calculated to definitively show their core-shell composition. These ratio curves acted as a calibrant for anmore » uncharacterized sample - a metal-organic framework (MOF) material surround by silica (UiO-66(Zr)@SiO2; UiO = University of Oslo). ATOFMS depth profiling was used to show that these particles did indeed exhibit a core-shell architecture. The results presented here show that ATOFMS can provide unique insights into core-shell solid-state materials with particle diameters between 0.2-3 mu m.« less

Buckling Behavior of Compression-Loaded Composite Cylindrical Shells With Reinforced Cutouts

NASA Technical Reports Server (NTRS)

Hilburger, Mark W.; Sarnes, James H., Jr.

2004-01-01

Results from a numerical study of the response of thin-walled compression-loaded quasi-isotropic laminated composite cylindrical shells with unreinforced and reinforced square cutouts are presented. The effects of cutout reinforcement orthotropy, size, and thickness on the nonlinear response of the shells are described. A nonlinear analysis procedure has been used to predict the nonlinear response of the shells. The results indicate that a local buckling response occurs in the shell near the cutout when subjected to load and is caused by a nonlinear coupling between local shell-wall deformations and in-plane destabilizing compression stresses near the cutout. In general, reinforcement around a cutout in a compression-loaded shell is shown to retard or eliminate the local buckling response near the cutout and increase the buckling load of the shell. However, some results show that certain reinforcement configurations can cause an unexpected increase in the magnitude of local deformations and stresses in the shell and cause a reduction in the buckling load. Specific cases are presented that suggest that the orthotropy, thickness, and size of a cutout reinforcement in a shell can be tailored to achieve improved buckling response characteristics.

Polaronic effects on the off-center donor impurity in AlAs/GaAs/SiO2 spherical core/shell quantum dots

NASA Astrophysics Data System (ADS)

El Haouari, M.; Feddi, E.; Dujardin, F.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2017-11-01

The ground state of a conduction electron coupled to an off-center impurity donor in a AlAS/GaAs spherical core/shell quantum dot is investigated theoretically. The image-charge effect and the influence of the electron-polar-LO-phonon interaction are considered. The electron-impurity binding energy is calculated via a variational procedure and is reported both as a function of the shell width and of the radial position of the donor atom. The polaronic effects on this quantity are particularly discussed.

Energetic-particle drift motions in the outer dayside magnetosphere

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

Buck, R.C.

1987-01-01

Models of the geomagnetic field predict that within a distance of approximately one earth radius inside the dayside magnetopause, magnetic fields produced by the Chapman-Ferraro magnetopause currents create high-latitude minimum-B pockets in the geomagnetic field. These pockets are theoretically capable of temporarily trapping azimuthally-drifting electrons and modifying electron directional distributions. The Lawrence Livermore National Laboratory's scanning electron spectrometer aboard the OGO-5 satellite provided detailed energetic (E > 70 keV) electron pitch-angle distributions throughout the magnetosphere. Distributions obtained in the outer dayside magnetosphere over a wide range of longitudes show unusual flux features. This study analyzes drift-shell branching caused by themore » minimum-B pockets, and interprets the observed flux features in terms of an adiabatic-shell branching and rejoining process. The author examines the shell-branching process for a static field in detail, using the Choe-Beard 1974 magnetospheric magnetic field mode. He finds that shell branching and rejoining conserves the particle mirror field B/sub M/, the fieldline integral invariant I, and the directional electron flux j. He also finds a good correlation between the itch angles that mark the transition from branched to unbranched shells in the model and the distinctive features of the OGO-5 distributions.« less

Evolution of Xe spectrum and ion charge under sudden incoming radiation

NASA Astrophysics Data System (ADS)

Klapisch, Marcel; Busquet, Michel

2012-06-01

Experiments [1] and simulations of Xe at high temperature were recently reported, due to the possible scaling of astrophysical radiative shocks [2]. We used the newest version of HULLAC [3] to compute energy levels, radiative and collisional transition rates and level populations in a Coronal Radiative Model for the ions Xe9+ to Xe44+ (36263 configurations), at electron temperature of 100 eV and electron density of 10^19 -- 10^21 e/cm^3, in the presence of an external Planckian radiation field. Static and time dependent influence of the radiation on ion charge and spectrum is described. We show an effect of shell structure on relaxation of ion charge when the radiation field is suddenly turn on.[4pt] [1] Busquet, M., Thais, F., Gonzalez, M., et al., J. App. Phys. 107, 083302 (2010).[0pt] [2] Ryutov, D., Drake, R. P., Kane, J., et al., Astrophys. J. 518, 821 (1999).[0pt] [3] Klapisch, M. and Busquet, M., High Ener. Dens. Phys. 7, 98 (2011).

In situ analysis of the organic framework in the prismatic layer of mollusc shell.

PubMed

Tong, Hua; Hu, Jiming; Ma, Wentao; Zhong, Guirong; Yao, Songnian; Cao, Nianxing

2002-06-01

A novel in situ analytic approach was constructed by means of ion sputtering, decalcification and deprotein techniques combining with scanning electron microscopy (SEM) and transmission electron microscope (TEM) ultrastructural analysis. The method was employed to determine the spatial distribution of the organic framework outside and the inner crystal and organic/inorganic interface spatial geometrical relationship in the prismatic layer of cristaris plicate (leach). The results show that there is a substructure of organic matrix in the intracrystalline region. The prismatic layer forms according to strict hierarchical configuration of regular pattern. Each unit of organic template of prismatic layer can uniquely determine the column crystal growth direction, spatial orientation and size. Cavity templates are responsible for supporting. limiting size and shape and determining the crystal growth spatial orientation, while the intracrystal organic matrix is responsible for providing nucleation point and inducing the nucleation process of calcite. The stereo hierarchical fabrication of prismatic layer was elucidated for the first time.

Cross sections and rate coefficients for inner-shell excitation of Li-like ions with 6 < Z < 42

NASA Astrophysics Data System (ADS)

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

1996-07-01

Excitation cross sections and rate coefficients by electron impact were calculated for the 1s22s-1s2s2p, 1s22s-1s2s2 and 1s22s-1s2p2 transitions of the Li-like ions (C IV, N V, O VI, Ne VIII, Mg X, Al XI, Si XII, S XIV, Ar XVI, Ca XVIII, Ti XX, Fe XXIV, Ni XXVI, Zn XXVIII, Ge XXX, Se XXXII, Kr XXXIV and Mo XXXX) in the Coulomb-Born approximation with exchange including relativistic effects and configuration interaction. Level energies, mixing coefficients and transition wavelengths and probabilities were also computed. Calculations performed by the 1/Z perturbation theory and Coulomb-Born approximation are compared with the R-matrix method and the distorted-wave approximation were Z is the nuclear charge. Formulae obtained for the angular factors of n-electron atomic system allow one to generalize this method to an arbitrary system of highly charged ions.

Conducting interface in oxide homojunction: Understanding of superior properties in black TiO 2

DOE PAGES

Lu, Xujie; Chen, Aiping; Luo, Yongkang; ...

2016-09-14

Black TiO 2 nanoparticles with a crystalline core and amorphous-shell structure exhibit superior optoelectronic properties in comparison with pristine TiO 2. The fundamental mechanisms underlying these enhancements, however, remain unclear, largely due to the inherent complexities and limitations of powder materials. Here, we fabricate TiO 2 homojunction films consisting of an oxygen-deficient amorphous layer on top of a highly crystalline layer, to simulate the structural/functional configuration of black TiO 2 nanoparticles. Metallic conduction is achieved at the crystalline–amorphous homointerface via electronic interface reconstruction, which we show to be the main reason for the enhanced electron transport of black TiO 2.more » As a result, this work not only achieves an unprecedented understanding of black TiO 2 but also provides a new perspective for investigating carrier generation and transport behavior at oxide interfaces, which are of tremendous fundamental and technological interest.« less

Stability of a Bifunctional Cu-Based Core@Zeolite Shell Catalyst for Dimethyl Ether Synthesis Under Redox Conditions Studied by Environmental Transmission Electron Microscopy and In Situ X-Ray Ptychography.

PubMed

Baier, Sina; Damsgaard, Christian D; Klumpp, Michael; Reinhardt, Juliane; Sheppard, Thomas; Balogh, Zoltan; Kasama, Takeshi; Benzi, Federico; Wagner, Jakob B; Schwieger, Wilhelm; Schroer, Christian G; Grunwaldt, Jan-Dierk

2017-06-01

When using bifunctional core@shell catalysts, the stability of both the shell and core-shell interface is crucial for catalytic applications. In the present study, we elucidate the stability of a CuO/ZnO/Al2O3@ZSM-5 core@shell material, used for one-stage synthesis of dimethyl ether from synthesis gas. The catalyst stability was studied in a hierarchical manner by complementary environmental transmission electron microscopy (ETEM), scanning electron microscopy (SEM) and in situ hard X-ray ptychography with a specially designed in situ cell. Both reductive activation and reoxidation were applied. The core-shell interface was found to be stable during reducing and oxidizing treatment at 250°C as observed by ETEM and in situ X-ray ptychography, although strong changes occurred in the core on a 10 nm scale due to the reduction of copper oxide to metallic copper particles. At 350°C, in situ X-ray ptychography indicated the occurrence of structural changes also on the µm scale, i.e. the core material and parts of the shell undergo restructuring. Nevertheless, the crucial core-shell interface required for full bifunctionality appeared to remain stable. This study demonstrates the potential of these correlative in situ microscopy techniques for hierarchically designed catalysts.

On Closed Shells in Nuclei

DOE R&D Accomplishments Database

Mayer, M. G.

1948-02-01

It has been suggested in the past that special numbers of neutrons or protons in the nucleus form a particularly stable configuration.{sup1} The complete evidence for this has never been summarized, nor is it generally recognized how convincing this evidence is. That 20 neutrons or protons (Ca{sup40}) form a closed shell is predicted by the Hartree model. A number of calculations support this fact.{sup2} These considerations will not be repeated here. In this paper, the experimental facts indicating a particular stability of shells of 50 and 82 protons and of 50, 82, and 126 neutrons will be listed.

Electron-deuteron deep-inelastic scattering with spectator nucleon tagging and final-state interactions at intermediate x

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

Strikman, Mark; Weiss, Christian

We consider electron-deuteron deep-inelastic scattering (DIS) with detection of a proton in the nuclear fragmentation region ("spectator tagging") as a method for extracting the free neutron structure functions and studying their nuclear modifications. Such measurements could be performed at a future Electron-Ion Collider (EIC) with suitable forward detectors. The measured proton recoil momentum (≲ 100 MeV in the deuteron rest frame) specifies the deuteron configuration during the high-energy process and permits a controlled theoretical treatment of nuclear effects. Nuclear and nucleonic structure are separated using methods of light-front quantum mechanics. The impulse approximation (IA) to the tagged DIS cross sectionmore » contains the free neutron pole, which can be reached by on-shell extrapolation in the recoil momentum. Final-state interactions (FSI) distort the recoil momentum distribution away from the pole. In the intermediate-x region 0.1 < x < 0.5 FSI arise predominantly from interactions of the spectator proton with slow hadrons produced in the DIS process on the neutron (rest frame momenta ≲1 GeV, target fragmentation region). We construct a schematic model describing this effect, using final-state hadron distributions measured in nucleon DIS experiments and low-energy hadron scattering amplitudes. We investigate the magnitude of FSI, their dependence on the recoil momentum (angular dependence, forward/backward regions), their analytic properties, and their effect on the on-shell extrapolation. We comment on the prospects for neutron structure extraction in tagged DIS with EIC. Finally, we discuss possible extensions of the FSI model to other kinematic regions (large/small x). In tagged DIS at x << 0.1 FSI resulting from diffractive scattering on the nucleons become important and require separate treatment.« less

Electron-deuteron deep-inelastic scattering with spectator nucleon tagging and final-state interactions at intermediate x

NASA Astrophysics Data System (ADS)

Strikman, M.; Weiss, C.

2018-03-01

We consider electron-deuteron deep-inelastic scattering (DIS) with detection of a proton in the nuclear fragmentation region ("spectator tagging") as a method for extracting the free neutron structure functions and studying their nuclear modifications. Such measurements could be performed at a future electron-ion collider (EIC) with suitable forward detectors. The measured proton recoil momentum (≲100 MeV in the deuteron rest frame) specifies the deuteron configuration during the high-energy process and permits a controlled theoretical treatment of nuclear effects. Nuclear and nucleonic structure are separated using methods of light-front quantum mechanics. The impulse approximation to the tagged DIS cross section contains the free neutron pole, which can be reached by on-shell extrapolation in the recoil momentum. Final-state interactions (FSIs) distort the recoil momentum distribution away from the pole. In the intermediate-x region 0.1

Electron-deuteron deep-inelastic scattering with spectator nucleon tagging and final-state interactions at intermediate x

DOE PAGES

Strikman, Mark; Weiss, Christian

2018-03-27

We consider electron-deuteron deep-inelastic scattering (DIS) with detection of a proton in the nuclear fragmentation region ("spectator tagging") as a method for extracting the free neutron structure functions and studying their nuclear modifications. Such measurements could be performed at a future Electron-Ion Collider (EIC) with suitable forward detectors. The measured proton recoil momentum (≲ 100 MeV in the deuteron rest frame) specifies the deuteron configuration during the high-energy process and permits a controlled theoretical treatment of nuclear effects. Nuclear and nucleonic structure are separated using methods of light-front quantum mechanics. The impulse approximation (IA) to the tagged DIS cross sectionmore » contains the free neutron pole, which can be reached by on-shell extrapolation in the recoil momentum. Final-state interactions (FSI) distort the recoil momentum distribution away from the pole. In the intermediate-x region 0.1 < x < 0.5 FSI arise predominantly from interactions of the spectator proton with slow hadrons produced in the DIS process on the neutron (rest frame momenta ≲1 GeV, target fragmentation region). We construct a schematic model describing this effect, using final-state hadron distributions measured in nucleon DIS experiments and low-energy hadron scattering amplitudes. We investigate the magnitude of FSI, their dependence on the recoil momentum (angular dependence, forward/backward regions), their analytic properties, and their effect on the on-shell extrapolation. We comment on the prospects for neutron structure extraction in tagged DIS with EIC. Finally, we discuss possible extensions of the FSI model to other kinematic regions (large/small x). In tagged DIS at x << 0.1 FSI resulting from diffractive scattering on the nucleons become important and require separate treatment.« less

Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

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

Lee, Y.S.

1977-11-01

The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed inmore » detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.« less

Surface protection in bio-shields via a functional soft skin layer: Lessons from the turtle shell.

PubMed

Shelef, Yaniv; Bar-On, Benny

2017-09-01

The turtle shell is a functional bio-shielding element, which has evolved naturally to provide protection against predator attacks that involve biting and clawing. The near-surface architecture of the turtle shell includes a soft bi-layer skin coating - rather than a hard exterior - which functions as a first line of defense against surface damage. This architecture represents a novel type of bio-shielding configuration, namely, an inverse structural-mechanical design, rather than the hard-coated bio-shielding elements identified so far. In the current study, we used experimentally based structural modeling and FE simulations to analyze the mechanical significance of this unconventional protection architecture in terms of resistance to surface damage upon extensive indentations. We found that the functional bi-layer skin of the turtle shell, which provides graded (soft-softer-hard) mechanical characteristics to the bio-shield exterior, serves as a bumper-buffer mechanism. This material-level adaptation protects the inner core from the highly localized indentation loads via stress delocalization and extensive near-surface plasticity. The newly revealed functional bi-layer coating architecture can potentially be adapted, using synthetic materials, to considerably enhance the surface load-bearing capabilities of various engineering configurations. Copyright © 2017 Elsevier Ltd. All rights reserved.

Demonstration of Confined Electron Gas and Steep-Slope Behavior in Delta-Doped GaAs-AlGaAs Core-Shell Nanowire Transistors.

PubMed

Morkötter, S; Jeon, N; Rudolph, D; Loitsch, B; Spirkoska, D; Hoffmann, E; Döblinger, M; Matich, S; Finley, J J; Lauhon, L J; Abstreiter, G; Koblmüller, G

2015-05-13

Strong surface and impurity scattering in III-V semiconductor-based nanowires (NW) degrade the performance of electronic devices, requiring refined concepts for controlling charge carrier conductivity. Here, we demonstrate remote Si delta (δ)-doping of radial GaAs-AlGaAs core-shell NWs that unambiguously exhibit a strongly confined electron gas with enhanced low-temperature field-effect mobilities up to 5 × 10(3) cm(2) V(-1) s(-1). The spatial separation between the high-mobility free electron gas at the NW core-shell interface and the Si dopants in the shell is directly verified by atom probe tomographic (APT) analysis, band-profile calculations, and transport characterization in advanced field-effect transistor (FET) geometries, demonstrating powerful control over the free electron gas density and conductivity. Multigated NW-FETs allow us to spatially resolve channel width- and crystal phase-dependent variations in electron gas density and mobility along single NW-FETs. Notably, dc output and transfer characteristics of these n-type depletion mode NW-FETs reveal excellent drain current saturation and record low subthreshold slopes of 70 mV/dec at on/off ratios >10(4)-10(5) at room temperature.

Scallop-Inspired Shell Engineering of Microparticles for Stable and High Volumetric Capacity Battery Anodes.

PubMed

Zhang, Xinghao; Guo, Ruiying; Li, Xianglong; Zhi, Linjie

2018-06-01

Building stable and efficient electron and ion transport pathways are critically important for energy storage electrode materials and systems. Herein, a scallop-inspired shell engineering strategy is proposed and demonstrated to confine high volume change silicon microparticles toward the construction of stable and high volumetric capacity binder-free lithium battery anodes. As for each silicon microparticle, the methodology involves an inner sealed but adaptable overlapped graphene shell, and an outer open hollow shell consisting of interconnected reduced graphene oxide, mimicking the scallop structure. The inner closed shell enables simultaneous stabilization of the interfaces of silicon with both carbon and electrolyte, substantially facilitates efficient and rapid transport of both electrons and lithium ions from/to silicon, the outer open hollow shell creates stable and robust transport paths of both electrons and lithium ions throughout the electrode without any sophisticated additives. The resultant self-supported electrode has achieved stable cycling with rapidly increased coulombic efficiency in the early stage, superior rate capability, and remarkably high volumetric capacity upon a facile pressing process. The rational design and engineering of graphene shells of the silicon microparticles developed can provide guidance for the development of a wide range of other high capacity but large volume change electrochemically active materials. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics

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

Cauet, Emilie L.; Bogatko, Stuart A.; Bylaska, Eric J.

2012-10-15

Ab initio molecular dynamics was used to investigate the ion pairing behavior between Cl- and the Al3+ ion in an aqueous AlCl3 solution containing 63 water molecules. A series of constrained simulations was carried out at 300 K for up to 16 ps each, by fixing the inter-nuclear separation (rAl-Cl) between the Al3+ ion and one of the Cl- ions. The calculated potential of mean force of the Al3+-Cl- ion pair shows a pronounced minimum at rAl-Cl = 2.3 Å corresponding to a contact ion pair (CIP). Two local minima assigned to solvent separated ion pairs (SSIP) are identified atmore » rAl-Cl= 4.4 and 6.0 Å. The positions of the free energy minima coincide with the hydration shell intervals of the Al3+ cation suggesting that the Cl- ion is inclined to reside in regions of low concentration of waters, i.e. between the 1st and 2nd shells of Al3+ and between the 2nd shell and bulk. A detailed analysis of solvent structure around the Al3+ and Cl- ions as a function of rAl-Cl is presented. The results are compared to structure data from X-ray measurements and unconstrained AIMD simulations of single ions Al3+ and Cl- and AlCl3 solutions. The dipole moment of the water molecules inside the 1st and 2nd hydration shells of Al3+ and in the bulk region and those of the Clion were calculated as a function of rAl-Cl. Major changes in the electronic structure of the system result from the removal of Cl- from the 1st hydration shell of the Al3+ cation. Finally, two unconstrained AIMD simulations of aqueous AlCl3 solutions corresponding to CIP and SSIP configurations were performed (17 ps, 300 K). Only minor structural changes are observed in these systems, confirming their stability.« less

Fine-structure excitation of Fe II and Fe III due to collisions with electrons

NASA Astrophysics Data System (ADS)

Wan, Yier; Qi, Yueying; Favreau, Connor; Loch, Stuart; Stancil, P.; Ballance, Connor; McLaughlin, Brendan

2018-06-01

Atomic data of iron peak elements are of great importance in astronomical observations. Among all the ionization stages of iron, Fe II and Fe III are of particular importance because of the high cosmic abundance, relatively low ionization potential and complex open d-shell atomic structure. Fe II and Fe III emission are observed from nearly all classes of astronomical objects over a wide spectral range from the infrared to the ultraviolet. To meaningfully interpret these spectra, astronomers have to employ highly complex modeling codes with reliable collision data to simulate the astrophysical observations. The major aim of this work is to provide reliable atomic data for diagnostics. We present new collision strengths and effective collisions for electron impact excitation of Fe II and Fe III for the forbidden transitions among the fine-structure levels of the ground terms. A very fine energy mesh is used for the collision strengths and the effective collision strengths are calculated over a wide range of electron temperatures of astrophysical importance (10-2000 K). The configuration interaction state wave functions are generated with a scaled Thomas-Fermi-Dirac-Amaldi (TFDA) potential, while the R-matrix plus intermediate coupling frame transformation (ICFT), Breit-Pauli R-matrix and Dirac R-matrix packages are used to obtain collision strengths. Influences of the different methods and configuration expansions on the collisional data are discussed. Comparison is made with earlier theoretical work and differences are found to occur at the low temperatures considered here.This work was funded by NASA grant NNX15AE47G.

Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX

NASA Astrophysics Data System (ADS)

Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man

2015-08-01

We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.

Theoretical study of the H2 reaction with a Pt4 (111) cluster

NASA Astrophysics Data System (ADS)

Cruz, A.; Bertin, V.; Poulain, E.; Benitez, J. I.; Castillo, S.

2004-04-01

The Cs symmetry reaction of the H2 molecule on a Pt4 (111) clusters, has been studied using ab initio multiconfiguration self-consistent field plus extensive multireference configuration interaction variational and perturbative calculations. The H2 interaction by the vertex and by the base of a tetrahedral Pt4 cluster were studied in ground and excited triplet and singlet states (closed and open shells), where the reaction curves are obtained through many avoided crossings. The Pt4 cluster captures and activates the hydrogen molecule; it shows a similar behavior compared with other Ptn (n=1,2,3) systems. The Pt4 cluster in their lowest five open and closed shell electronic states: 3B2, 1B2, 1A1 3A1, 1A1, respectively, may capture and dissociate the H2 molecule without activation barriers for the hydrogen molecule vertex approach. For the threefolded site reaction, i.e., by the base, the situation is different, the hydrogen adsorption presents some barriers. The potential energy minima occur outside and inside the cluster, with strong activation of the H-H bond. In all cases studied, the Pt4 cluster does not absorb the hydrogen molecule.

Large-scale configuration interaction description of the structure of nuclei around 100Sn and 208Pb

NASA Astrophysics Data System (ADS)

Qi, Chong

2016-08-01

In this contribution I would like to discuss briefly the recent developments of the nuclear configuration interaction shell model approach. As examples, we apply the model to calculate the structure and decay properties of low-lying states in neutron-deficient nuclei around 100Sn and 208Pb that are of great experimental and theoretical interests.

Synthesis and Plasmonic Understanding of Core/Satellite and Core Shell Nanostructures

NASA Astrophysics Data System (ADS)

Ruan, Qifeng

Localized surface plasmon resonance, which stems from the collective oscillations of conduction-band electrons, endows Au nanocrystals with unique optical properties. Au nanocrystals possess extremely large scattering/absorption cross-sections and enhanced local electromagnetic field, both of which are synthetically tunable. Moreover, when Au nanocrystals are closely placed or hybridized with semiconductors, the coupling and interaction between the individual components bring about more fascinating phenomena and promising applications, including plasmon-enhanced spectroscopies, solar energy harvesting, and cancer therapy. The continuous development in the field of plasmonics calls for further advancements in the preparation of high-quality plasmonic nanocrystals, the facile construction of hybrid plasmonic nanostructures with desired functionalities, as well as deeper understanding and efficient utilization of the interaction between plasmonic nanocrystals and semiconductor components. In this thesis, I developed a seed-mediated growth method for producing size-controlled Au nanospheres with high monodispersity and assembled Au nanospheres of different sizes into core/satellite nanostructures for enhancing Raman signals. For investigating the interactions between Au nanocrystals and semiconductors, I first prepared (Au core) (TiO2 shell) nanostructures, and then studied their synthetically controlled plasmonic properties and light-harvesting applications. Au nanocrystals with spherical shapes are desirable in plasmon-coupled systems owing to their high geometrical symmetry, which facilitates the analysis of electrodynamic responses in a classical electromagnetic framework and the investigation of quantum tunneling and nonlocal effects. I prepared remarkably uniform Au nanospheres with diameters ranging from 20 nm to 220 nm using a simple seed-mediated growth method associated with mild oxidation. Core/satellite nanostructures were assembled out of differently sized Au nanospheres with molecular linkers. The plasmon resonances of the core/satellite nanostructures undergo red shifts in comparison to those of the sole Au cores, which is consistent with Mie theory analysis. As predicted by finite-difference time-domain simulations, the assembled core/satellite nanostructures exhibit large enhancements for Raman scattering. The facile growth of Au nanospheres and assembly of core/satellite nanostructures blaze a new way to the design of nanoarchitectures with desired plasmonic properties and functions. Coating semiconductors onto Au nanocrystals to form core shell configurations can increase the interactions between the two materials, benefiting from their large active interfacial area. The shell can also protect the Au nanocrystal core from aggregation, reshaping, and chemical corrosion. In this thesis, (Au nanocrystal core) (titania shell) nanostructures with tunable shell thicknesses were prepared by a facile wetchemistry method. Au nanocrystals with strong and tunable plasmon resonances in the visible and near-infrared regions can enhance and broaden the light utilization of TiO2 through the scattering/absorption enhancement, sensitization, and hot-electron injection. The integration of Au nanocrystals therefore hold the prospect of breaking the light-harvesting limit of TiO2 arising from its wide band gap. The resultant (Au core) (TiO2 shell) nanostructures were examined to be capable of efficiently generating reactive oxygen species under near-infrared resonant excitation. On the other hand, the transverse plasmon modes of Au nanorods, which are often too weak to be observed on scattering spectra, are enhanced by the TiO2 shell through energy transfer. With the increment of the shell thickness, the intensity of the transverse plasmon mode increases significantly and even becomes comparable with the longitudinal plasmon mode. Interestingly, both the transverse and longitudinal modes of the (Au core) (TiO2 shell) nanostructures exhibit asymmetric Fano line shapes. The Fano resonances result from the coupling between the core and shell, as understood by the mechanical oscillator model. Besides varying the shell thickness, the plasmonic bands of the core shell nanostructures can also be tailored by employing Au nanorods with different aspect ratios. The synthetically tunable plasmonic properties and synergistic interactions between the gold core and the titania shell make the hybrid nanostructure a multifunctional nanomaterial and ideal system for studying the plasmonic hybrid nanostructures.

Bandgap Engineering of InP QDs Through Shell Thickness and Composition

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

Dennis, Allison M.; Mangum, Benjamin D.; Piryatinski, Andrei

2012-06-21

Fields as diverse as biological imaging and telecommunications utilize the unique photophysical and electronic properties of nanocrystal quantum dots (NQDs). The development of new NQD compositions promises material properties optimized for specific applications, while addressing material toxicity. Indium phosphide (InP) offers a 'green' alternative to the traditional cadmium-based NQDs, but suffers from extreme susceptibility to oxidation. Coating InP cores with more stable shell materials significantly improves nanocrystal resistance to oxidation and photostability. We have investigated several new InP-based core-shell compositions, correlating our results with theoretical predictions of their optical and electronic properties. Specifically, we can tailor the InP core-shell QDsmore » to a type-I, quasi-type-II, or type-II bandgap structure with emission wavelengths ranging from 500-1300 nm depending on the shell material used (ZnS, ZnSe, CdS, or CdSe) and the thickness of the shell. Single molecule microscopy assessments of photobleaching and blinking are used to correlate NQD properties with shell thickness.« less

Achillea millefolium L. extract mediated green synthesis of waste peach kernel shell supported silver nanoparticles: Application of the nanoparticles for catalytic reduction of a variety of dyes in water.

PubMed

Khodadadi, Bahar; Bordbar, Maryam; Nasrollahzadeh, Mahmoud

2017-05-01

In this paper, silver nanoparticles (Ag NPs) are synthesized using Achillea millefolium L. extract as reducing and stabilizing agents and peach kernel shell as an environmentally benign support. FT-IR spectroscopy, UV-Vis spectroscopy, X-ray Diffraction (XRD), Field emission scanning electron microscopy (FESEM), Energy Dispersive X-ray Spectroscopy (EDS), Thermo gravimetric-differential thermal analysis (TG-DTA) and Transmission Electron Microscopy (TEM) were used to characterize peach kernel shell, Ag NPs, and Ag NPs/peach kernel shell. The catalytic activity of the Ag NPs/peach kernel shell was investigated for the reduction of 4-nitrophenol (4-NP), Methyl Orange (MO), and Methylene Blue (MB) at room temperature. Ag NPs/peach kernel shell was found to be a highly active catalyst. In addition, Ag NPs/peach kernel shell can be recovered and reused several times with no significant loss of its catalytic activity. Copyright © 2017 Elsevier Inc. All rights reserved.

Application of Direct Current Atmospheric Pressure Glow Microdischarge Generated in Contact with a Flowing Liquid Solution for Synthesis of Au-Ag Core-Shell Nanoparticles.

PubMed

Dzimitrowicz, Anna; Jamroz, Piotr; Nyk, Marcin; Pohl, Pawel

2016-04-06

A direct current atmospheric pressure glow microdischarge (dc-μAPGD) generated between an Ar nozzle microjet and a flowing liquid was applied to produce Au-Ag core-shell nanoparticles (Au@AgCSNPs) in a continuous flow system. Firstly, operating dc-μAPGD with the flowing solution of the Au(III) ions as the cathode, the Au nanoparticles (AuNPs) core was produced. Next, to produce the core-shell nanostructures, the collected AuNPs solution was immediately mixed with an AgNO₃ solution and passed through the system with the reversed polarity to fabricate the Ag nanoshell on the AuNPs core. The formation of Au@AgCSNPs was confirmed using ultraviolet-visible (UV-Vis) absorbance spectrophotometry, transmission electron microscopy (TEM), and energy-dispersive X-ray spectroscopy (EDS). Three localized surface plasmon resonance absorption bands with wavelengths centered at 372, 546, and 675 nm were observed in the UV-Vis spectrum of Au@AgCSNPs, confirming the reduction of both the Au(III) and Ag(I) ions. The right configuration of metals in Au@AgCSNPs was evidenced by TEM. The Au core diameter was 10.2 ± 2.0 nm, while the thickness of the Ag nanoshell was 5.8 ± 1.8 nm. The elemental composition of the bimetallic nanoparticles was also confirmed by EDS. It is possible to obtain 90 mL of a solution containing Au@AgCSNPs per hour using the applied microdischarge system.

Inner-shell chemistry under high pressure

NASA Astrophysics Data System (ADS)

Miao, Maosheng; Botana, Jorge; Pravica, Michael; Sneed, Daniel; Park, Changyong

2017-05-01

Chemistry at ambient conditions has implicit boundaries rooted in the atomic shell structure: the inner-shell electrons and the unoccupied outer-shell orbitals do not contribute as the major component to chemical reactions and in chemical bonds. These general rules govern our understanding of chemical structures and reactions. We review the recent progresses in high-pressure chemistry demonstrating that the above rules can be violated under extreme conditions. Using a first principles computation method and crystal structure search algorithm, we demonstrate that stable compounds involving inner shell electrons such as CsF3, CsF5, HgF3, and HgF4 can form under high external pressure and may present exotic properties. We also discuss experimental studies that have sought to confirm these predictions. Employing our recently developed hard X-ray photochemistry methods in a diamond anvil cell, we show promising early results toward realizing inner shell chemistry experimentally.

A suggested periodic table up to Z≤ 172, based on Dirac-Fock calculations on atoms and ions.

PubMed

Pyykkö, Pekka

2011-01-07

Extended Average Level (EAL) Dirac-Fock calculations on atoms and ions agree with earlier work in that a rough shell-filling order for the elements 119-172 is 8s < 5g≤ 8p(1/2) < 6f < 7d < 9s < 9p(1/2) < 8p(3/2). The present Periodic Table develops further that of Fricke, Greiner and Waber [Theor. Chim. Acta 1971, 21, 235] by formally assigning the elements 121-164 to (nlj) slots on the basis of the electron configurations of their ions. Simple estimates are made for likely maximum oxidation states, i, of these elements M in their MX(i) compounds, such as i = 6 for UF(6). Particularly high i are predicted for the 6f elements.

Atomic radii for atoms with the 6s shell outermost: The effective atomic radius and the van der Waals radius from {sub 55}Cs to {sub 80}Hg

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

Tatewaki, Hiroshi, E-mail: htatewak@nsc.nagoya-cu.ac.jp; Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota, Aichi 470-0393; Hatano, Yasuyo

We consider, for atoms from {sub 55}Cs to {sub 80}Hg, the effective atomic radius (r{sub ear}), which is defined as the distance from the nucleus at which the magnitude of the electric field is equal to that in He at one half of the equilibrium bond length of He{sub 2}. The values of r{sub ear} are about 50% larger than the mean radius of the outermost occupied orbital of 6s, . The value of r{sub ear} decreases from {sub 55}Cs to {sub 56}Ba and undergoes increases and decreases with rising nuclear charge from {sub 57}La to {sub 70}Y b. Inmore » fact r{sub ear} is understood as comprising two interlaced sequences; one consists of {sub 57}La, {sub 58}Ce, and {sub 64}Gd, which have electronic configuration (4f{sup n−1})(5d{sup 1})(6s{sup 2}), and the remaining atoms have configuration (4f{sup n})(6s{sup 2}). The sphere defined by r{sub ear} contains 85%–90% of the 6s electrons. From {sub 71}Lu to {sub 80}Hg the radius r{sub ear} also involves two sequences, corresponding to the two configurations 5d{sup n+1}6s{sup 1} and 5d{sup n}6s{sup 2}. The radius r{sub ear} according to the present methodology is considerably larger than r{sub vdW} obtained by other investigators, some of who have found values of r{sub vdW} close to .« less

Electron-capture Rates for pf-shell Nuclei in Stellar Environments and Nucleosynthesis

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Honma, Michio; Mori, Kanji; Famiano, Michael A.; Kajino, Toshitaka; Hidakai, Jun; Otsuka, Takaharu

Gamow-Teller strengths in pf-shell nuclei obtained by a new shell-model Hamltonian, GXPF1J, are used to evaluate electron-capture rates in pf-shell nuclei at stellar environments. The nuclear weak rates with GXPF1J, which are generally smaller than previous evaluations for proton-rich nuclei, are applied to nucleosynthesis in type Ia supernova explosions. The updated rates are found to lead to less production of neutron-rich nuclei such as 58Ni and 54Cr, thus toward a solution of the problem of over-production of neutron-rich isotopes of iron-group nuclei compared to the solar abundance.

Room-temperature ferromagnetic Cr-doped Ge/GeOx core-shell nanowires.

PubMed

Katkar, Amar S; Gupta, Shobhnath P; Seikh, Md Motin; Chen, Lih-Juann; Walke, Pravin S

2018-06-08

The Cr-doped tunable thickness core-shell Ge/GeO x nanowires (NWs) were synthesized and characterized using x-ray diffraction, field-emission scanning electron microscopy, transmission electron microscopy, energy-dispersive x-ray spectroscopy, x-ray photoelectron spectroscopy and magnetization studies. The shell thickness increases with the increase in synthesis temperature. The presence of metallic Cr and Cr 3+ in core-shell structure was confirmed from XPS study. The magnetic property is highly sensitive to the core-shell thickness and intriguing room temperature ferromagnetism is realized only in core-shell NWs. The magnetization decreases with an increase in shell thickness and practically ceases to exist when there is no core. These NWs show remarkably high Curie temperature (T C  > 300 K) with the dominating values of its magnetic remanence (M R ) and coercivity (H C ) compared to germanium dilute magnetic semiconductor nanomaterials. We believe that our finding on these Cr-doped Ge/GeO X core-shell NWs has the potential to be used as a hard magnet for future spintronic devices, owing to their higher characteristic values of ferromagnetic ordering.

Room-temperature ferromagnetic Cr-doped Ge/GeOx core–shell nanowires

NASA Astrophysics Data System (ADS)

Katkar, Amar S.; Gupta, Shobhnath P.; Motin Seikh, Md; Chen, Lih-Juann; Walke, Pravin S.

2018-06-01

The Cr-doped tunable thickness core–shell Ge/GeOx nanowires (NWs) were synthesized and characterized using x-ray diffraction, field-emission scanning electron microscopy, transmission electron microscopy, energy-dispersive x-ray spectroscopy, x-ray photoelectron spectroscopy and magnetization studies. The shell thickness increases with the increase in synthesis temperature. The presence of metallic Cr and Cr3+ in core–shell structure was confirmed from XPS study. The magnetic property is highly sensitive to the core–shell thickness and intriguing room temperature ferromagnetism is realized only in core–shell NWs. The magnetization decreases with an increase in shell thickness and practically ceases to exist when there is no core. These NWs show remarkably high Curie temperature (TC > 300 K) with the dominating values of its magnetic remanence (MR) and coercivity (HC) compared to germanium dilute magnetic semiconductor nanomaterials. We believe that our finding on these Cr-doped Ge/GeOX core–shell NWs has the potential to be used as a hard magnet for future spintronic devices, owing to their higher characteristic values of ferromagnetic ordering.

Optimizations of geothermal cycle shell and tube exchangers of various configurations with variable fluid properties and site specific fouling. [SIZEHX

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

Pope, W.L.; Pines, H.S.; Silvester, L.F.

1978-03-01

A new heat exchanger program, SIZEHX, is described. This program allows single step multiparameter cost optimizations on single phase or supercritical exchanger arrays with variable properties and arbitrary fouling for a multitude of matrix configurations and fluids. SIZEHX uses a simplified form of Tinker's method for characterization of shell side performance; the Starling modified BWR equation for thermodynamic properties of hydrocarbons; and transport properties developed by NBS. Results of four parameter cost optimizations on exchangers for specific geothermal applications are included. The relative mix of capital cost, pumping cost, and brine cost ($/Btu) is determined for geothermal exchangers illustrating themore » invariant nature of the optimal cost distribution for fixed unit costs.« less

Catching the electron in action in real space inside a Ge-Si core-shell nanowire transistor.

PubMed

Jaishi, Meghnath; Pati, Ranjit

2017-09-21

Catching the electron in action in real space inside a semiconductor Ge-Si core-shell nanowire field effect transistor (FET), which has been demonstrated (J. Xiang, W. Lu, Y. Hu, Y. Wu, H. Yan and C. M. Lieber, Nature, 2006, 441, 489) to outperform the state-of-the-art metal oxide semiconductor FET, is central to gaining unfathomable access into the origin of its functionality. Here, using a quantum transport approach that does not make any assumptions on electronic structure, charge, and potential profile of the device, we unravel the most probable tunneling pathway for electrons in a Ge-Si core-shell nanowire FET with orbital level spatial resolution, which demonstrates gate bias induced decoupling of electron transport between the core and the shell region. Our calculation yields excellent transistor characteristics as noticed in the experiment. Upon increasing the gate bias beyond a threshold value, we observe a rapid drop in drain current resulting in a gate bias driven negative differential resistance behavior and switching in the sign of trans-conductance. We attribute this anomalous behavior in drain current to the gate bias induced modification of the carrier transport pathway from the Ge core to the Si shell region of the nanowire channel. A new experiment involving a four probe junction is proposed to confirm our prediction on gate bias induced decoupling.

Biomimetic synthesis of chiral erbium-doped silver/peptide/silica core-shell nanoparticles (ESPN)

NASA Astrophysics Data System (ADS)

Mantion, Alexandre; Graf, Philipp; Florea, Ileana; Haase, Andrea; Thünemann, Andreas F.; Mašić, Admir; Ersen, Ovidiu; Rabu, Pierre; Meier, Wolfgang; Luch, Andreas; Taubert, Andreas

2011-12-01

Peptide-modified silver nanoparticles have been coated with an erbium-doped silica layer using a method inspired by silica biomineralization. Electron microscopy and small-angle X-ray scattering confirm the presence of an Ag/peptide core and silica shell. The erbium is present as small Er2O3 particles in and on the silica shell. Raman, IR, UV-Vis, and circular dichroism spectroscopies show that the peptide is still present after shell formation and the nanoparticles conserve a chiral plasmon resonance. Magnetic measurements find a paramagnetic behavior. In vitro tests using a macrophage cell line model show that the resulting multicomponent nanoparticles have a low toxicity for macrophages, even on partial dissolution of the silica shell.Peptide-modified silver nanoparticles have been coated with an erbium-doped silica layer using a method inspired by silica biomineralization. Electron microscopy and small-angle X-ray scattering confirm the presence of an Ag/peptide core and silica shell. The erbium is present as small Er2O3 particles in and on the silica shell. Raman, IR, UV-Vis, and circular dichroism spectroscopies show that the peptide is still present after shell formation and the nanoparticles conserve a chiral plasmon resonance. Magnetic measurements find a paramagnetic behavior. In vitro tests using a macrophage cell line model show that the resulting multicomponent nanoparticles have a low toxicity for macrophages, even on partial dissolution of the silica shell. Electronic supplementary information (ESI) available: Figures S1 to S12, Tables S1 and S2. See DOI: 10.1039/c1nr10930h

Large-scale atomistic calculations of clusters in intense x-ray pulses

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

Ho, Phay J.; Knight, Chris

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE PAGES

Ho, Phay J.; Knight, Chris

2017-04-28

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

SIRTF thermal design modifications to increase lifetime

NASA Astrophysics Data System (ADS)

Petrick, S. W.

1993-01-01

An effort was made to increase the predicted lifetime of the SIRTF dewar by lowering the exterior shell temperature, increasing the radiated energy from the vapor cooled shields and reconfiguring the vapor cooled shields. The lifetime increases can be used to increase the scientific return from the mission and as a trade-off against mass and cost. This paper describes the configurations studied, the steady state thermal model used, the analytical methods and the results of the analysis. Much of the heat input to the outside dewar shell is radiative heat transfer from the solar panel. To lower the shell temperature, radiative cooled shields were placed between the solar panel and the dewar shell and between the bus and the dewar shell. Analysis showed that placing a radiator on the outer vapor cooled shield had a significant effect on lifetime. Lengthening the distance between the outer shell and the point where the vapor cooled shields are attached to the support straps also improved lifetime.

Defects in Nematic Shells: A Γ-Convergence Discrete-to-Continuum Approach

NASA Astrophysics Data System (ADS)

Canevari, Giacomo; Segatti, Antonio

2018-07-01

In this paper we rigorously investigate the emergence of defects on Nematic Shells with a genus different from one. This phenomenon is related to a non-trivial interplay between the topology of the shell and the alignment of the director field. To this end, we consider a discrete XY system on the shell M, described by a tangent vector field with unit norm sitting at the vertices of a triangulation of the shell. Defects emerge when we let the mesh size of the triangulation go to zero, namely in the discrete-to-continuum limit. In this paper we investigate the discrete-to-continuum limit in terms of Γ-convergence in two different asymptotic regimes. The first scaling promotes the appearance of a finite number of defects whose charges are in accordance with the topology of shell M, via the Poincaré-Hopf Theorem. The second scaling produces the so called Renormalized Energy that governs the equilibrium of the configurations with defects.

High spin structure and intruder configurations in 31P

NASA Astrophysics Data System (ADS)

Ionescu-Bujor, M.; Iordachescu, A.; Napoli, D. R.; Lenzi, S. M.; Mărginean, N.; Otsuka, T.; Utsuno, Y.; Ribas, R. V.; Axiotis, M.; Bazzacco, D.; Bizzeti-Sona, A. M.; Bizzeti, P. G.; Brandolini, F.; Bucurescu, D.; Cardona, M. A.; De Angelis, G.; De Poli, M.; Della Vedova, F.; Farnea, E.; Gadea, A.; Hojman, D.; Kalfas, C. A.; Kröll, Th.; Lunardi, S.; Martínez, T.; Mason, P.; Pavan, P.; Quintana, B.; Alvarez, C. Rossi; Ur, C. A.; Vlastou, R.; Zilio, S.

2006-02-01

The nucleus 31P has been studied in the 24Mg(16O,2αp) reaction with a 70-MeV 16O beam. A complex level scheme extended up to spins 17/2+ and 15/2-, on positive and negative parity, respectively, has been established. Lifetimes for the new states have been investigated by the Doppler shift attenuation method. Two shell-model calculations have been performed to describe the experimental data, one by using the code ANTOINE in a valence space restricted to the sd shell, and the other by applying the Monte Carlo shell model in a valence space including the sd-fp shells. The latter calculation indicates that intruder excitations, involving the promotion of a T=0 proton-neutron pair to the fp shell, play a dominant role in the structure of the positive-parity high-spin states of 31P.

Soft template strategy to synthesize iron oxide-titania yolk-shell nanoparticles as high-performance anode materials for lithium-ion battery applications.

PubMed

Lim, Joohyun; Um, Ji Hyun; Ahn, Jihoon; Yu, Seung-Ho; Sung, Yung-Eun; Lee, Jin-Kyu

2015-05-18

Yolk-shell-structured nanoparticles with iron oxide core, void, and a titania shell configuration are prepared by a simple soft template method and used as the anode material for lithium ion batteries. The iron oxide-titania yolk-shell nanoparticles (IO@void@TNPs) exhibit a higher and more stable capacity than simply mixed nanoparticles of iron oxide and hollow titania because of the unique structure obtained by the perfect separation between iron oxide nanoparticles, in combination with the adequate internal void space provided by stable titania shells. Moreover, the structural effect of IO@void@TNPs clearly demonstrates that the capacity retention value after 50 cycles is approximately 4 times that for IONPs under harsh operating conditions, that is, when the temperature is increased to 80 °C. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Core-shell SrTiO3/graphene structure by chemical vapor deposition for enhanced photocatalytic performance

NASA Astrophysics Data System (ADS)

He, Chenye; Bu, Xiuming; Yang, Siwei; He, Peng; Ding, Guqiao; Xie, Xiaoming

2018-04-01

Direct growth of high quality graphene on the surface of SrTiO3 (STO) was realized through chemical vapor deposition (CVD), to construct few-layer 'graphene shell' on every STO nanoparticle. The STO/graphene composite shows significantly enhanced UV light photocatalytic activity compared with the STO/rGO reference. Mechanism analysis confirms the role of special core-shell structure and chemical bond (Tisbnd C) for rapid interfacial electron transfer and effective electron-hole separation.

Effect of energy transfer from atomic electron shell to an α particle emitted by decaying nucleus

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

Igashov, S. Yu., E-mail: igashov@theor.mephi.ru; Tchuvil’sky, Yu. M.

2016-12-15

The process of energy transfer from the electron shell of an atom to an α particle propagating through the shell is formulated mathematically. Using the decay of the {sup 226}Ra nucleus as an example, it is demonstrated that this phenomenon increases the α-decay intensity in contrast with other known effects of similar type. Moreover, the α decay of the nucleus is more strongly affected by the energy transfer than by all other effects taken together.

Strain relaxation and ambipolar electrical transport in GaAs/InSb core-shell nanowires.

PubMed

Rieger, Torsten; Zellekens, Patrick; Demarina, Natalia; Hassan, Ali Al; Hackemüller, Franz Josef; Lüth, Hans; Pietsch, Ullrich; Schäpers, Thomas; Grützmacher, Detlev; Lepsa, Mihail Ion

2017-11-30

The growth, crystal structure, strain relaxation and room temperature transport characteristics of GaAs/InSb core-shell nanowires grown using molecular beam epitaxy are investigated. Due to the large lattice mismatch between GaAs and InSb of 14%, a transition from island-based to layer-like growth occurs during the formation of the shell. High resolution transmission electron microscopy in combination with geometric phase analyses as well as X-ray diffraction with synchrotron radiation are used to investigate the strain relaxation and prove the existence of different dislocations relaxing the strain on zinc blende and wurtzite core-shell nanowire segments. While on the wurtzite phase only Frank partial dislocations are found, the strain on the zinc blende phase is relaxed by dislocations with perfect, Shockley partial and Frank partial dislocations. Even for ultrathin shells of about 2 nm thickness, the strain caused by the high lattice mismatch between GaAs and InSb is relaxed almost completely. Transfer characteristics of the core-shell nanowires show an ambipolar conductance behavior whose strength strongly depends on the dimensions of the nanowires. The interpretation is given based on an electronic band profile which is calculated for completely relaxed core/shell structures. The peculiarities of the band alignment in this situation implies simultaneously occupied electron and hole channels in the InSb shell. The ambipolar behavior is then explained by the change of carrier concentration in both channels by the gate voltage.

Semiconducting transition metal oxides.

PubMed

Lany, Stephan

2015-07-22

Open shell transition metal oxides are usually described as Mott or charge transfer insulators, which are often viewed as being disparate from semiconductors. Based on the premise that the presence of a correlated gap and semiconductivity are not mutually exclusive, this work reviews electronic structure calculations on the binary 3d oxides, so to distill trends and design principles for semiconducting transition metal oxides. This class of materials possesses the potential for discovery, design, and development of novel functional semiconducting compounds, e.g. for energy applications. In order to place the 3d orbitals and the sp bands into an integrated picture, band structure calculations should treat both contributions on the same footing and, at the same time, account fully for electron correlation in the 3d shell. Fundamentally, this is a rather daunting task for electronic structure calculations, but quasi-particle energy calculations in GW approximation offer a viable approach for band structure predictions in these materials. Compared to conventional semiconductors, the inherent multivalent nature of transition metal cations is more likely to cause undesirable localization of electron or hole carriers. Therefore, a quantitative prediction of the carrier self-trapping energy is essential for the assessing the semiconducting properties and to determine whether the transport mechanism is a band-like large-polaron conduction or a small-polaron hopping conduction. An overview is given for the binary 3d oxides on how the hybridization between the 3d crystal field symmetries with the O-p orbitals of the ligands affects the effective masses and the likelihood of electron and hole self-trapping, identifying those situations where small masses and band-like conduction are more likely to be expected. The review concludes with an illustration of the implications of the increased electronic complexity of transition metal cations on the defect physics and doping, using as an example the diversity of possible atomic and magnetic configurations of the O vacancy in TiO(2), and the high levels of hole doping in Co(2)ZnO(4) due to a self-doping mechanism that originates from the multivalence of Co.

Evaluation of the Mechanical Properties and Effectiveness of Countermine Boots.

DTIC Science & Technology

1998-03-01

regarding comfort except that the 60 shanks overall length of approximately 5.7 in should allow normal flexure of the forefoot . Weight, however, is...When the electron beam strikes an element in the sample, electrons are ejected from inner atomic shells to outer shells resulting in ions in the

Photocatalytic activity of Ag/ZnO core-shell nanoparticles with shell thickness as controlling parameter under green environment

NASA Astrophysics Data System (ADS)

Rajbongshi, Himanshu; Bhattacharjee, Suparna; Datta, Pranayee

2017-02-01

Plasmonic Ag/ZnO core-shell nanoparticles have been synthesized via a simple two-step wet chemical method for application in Photocatalysis. The morphology, size, crystal structure, composition and optical properties of the nanoparticles are investigated by x-ray diffraction, transmission electron microscopy (TEM), FTIR spectroscopy, ultraviolet-visible (UV-Vis) absorption spectroscopy and photoluminescence (PL) spectroscopy. The shell thicknesses are varied by varying the concentration of zinc nitrate hexa-hydrate and triethanolamine. The ZnO shell coating over Ag core enhances the charge separation, whereas the larger shell thickness and increased refractive index of surrounding medium cause red shifts of surface Plasmon resonance (SPR) peak of Ag core. The photoluminescence (PL) spectra of Ag/ZnO core-shell show that the larger shell thickness quenches the near band edge UV emission of ZnO. The electrochemical impedance spectra (EIS) i.e. Nyquist plots also confirm the higher charge transfer efficiency of the Ag/ZnO core-shell nanoparticles. The Photocatalytic activities of Ag/ZnO core-shell nanoparticles are investigated by the degradation of methylene blue (MB) dye under direct sunlight irradiation. Compared to pure ZnO nanoparticles (NPs), Ag/ZnO core-shell NPs display efficient sunlight plasmonic photocatalytic activity because of the influence of SPR of Ag core and the electron sink effect. The photocatalytic activity of Ag/ZnO core-shell NPs is found to be enhanced with increase in shell thickness.

Low temperature nano-spin filtering using a diluted magnetic semiconductor core-shell quantum dot

NASA Astrophysics Data System (ADS)

Chattopadhyay, Saikat; Sen, Pratima; Andrews, Joshep Thomas; Sen, Pranay Kumar

2014-07-01

The spin polarized electron transport properties and spin polarized tunneling current have been investigated analytically in a diluted magnetic semiconductor core-shell quantum dot in the presence of applied electric and magnetic fields. Assuming the electron wave function to satisfy WKB approximation, the electron energy eigenvalues have been calculated. The spin polarized tunneling current and the spin dependent tunneling coefficient are obtained by taking into account the exchange interaction and Zeeman splitting. Numerical estimates made for a specific diluted magnetic semiconductor, viz., Zn1-xMnxSe/ZnS core-shell quantum dot establishes the possibility of a nano-spin filter for a particular biasing voltage and applied magnetic field. Influence of applied voltage on spin polarized electron transport has been investigated in a CSQD.

Population kinetics on K alpha lines of partially ionized Cl atoms.

PubMed

Kawamura, Tohru; Nishimura, Hiroaki; Koike, Fumihiro; Ochi, Yoshihiro; Matsui, Ryoji; Miao, Wen Yong; Okihara, Shinichiro; Sakabe, Shuji; Uschmann, Ingo; Förster, Eckhart; Mima, Kunioki

2002-07-01

A population kinetics code was developed to analyze K alpha emission from partially ionized chlorine atoms in hydrocarbon plasmas. Atomic processes are solved under collisional-radiative equilibrium for two-temperature plasmas. It is shown that the fast electrons dominantly contribute to ionize the K-shell bound electrons (i.e., inner-shell ionization) and the cold electrons to the outer-shell bound ones. Ratios of K alpha lines of partially ionized atoms are presented as a function of cold-electron temperature. The model was validated by observation of the K alpha lines from a chlorinated plastic target irradiated with 1 TW Ti:sapphire laser pulses at 1.5 x 10(17) W/cm(2), inferring a plasma temperature of about 100 eV on the target surface.

Calculated gadolinium atomic electron energy levels and Auger electron emission probability as a function of atomic number Z

NASA Astrophysics Data System (ADS)

Miloshevsky, G. V.; Tolkach, V. I.; Shani, Gad; Rozin, Semion

2002-06-01

Auger electron interaction with matter is gaining importance in particular in medical application of radiation. The production probability and energy spectrum is therefore of great importance. A good source of Auger electrons is the 157Gd(n,γ) 158Gd reaction. The present article describes calculations of electron levels in Gd atoms and provides missing data of outer electron energy levels. The energy of these electron levels missing in published tables, was found to be in the 23-24 and 6-7 eV energy ranges respectively. The probability of Auger emission was calculated as an interaction of wave function of the initial and final electron states. The wave functions were calculated using the Hartree-Fock-Slater approximation with relativistic correction. The equations were solved using a spherical symmetry potential. The error for inner shell level is less than 10%, it is increased to the order of 10-15% for the outer shells. The width of the Auger process changes from 0.1 to 1.2 eV for atomic number Z from 5 to 70. The fluorescence yield width changes five orders of magnitude in this range. Auger electron emission width from the K shell changes from 10 -2 to ˜1 eV with Z changing from 10 to 64, depending on the final state. For the L shell it changes from 0 to 0.25 when it Z changes from 20 to 64.

Effects of compressibility on the temperature jump at the interface of layered, spherical-shell convection

NASA Technical Reports Server (NTRS)

Yen, David A.; Zhang, Shuxia; Langenberger, Sherri E.

1988-01-01

Large temperature jumps at the interface of layered convection are important to the argument used against the likelihood of separate circulations in the upper and lower mantles. This problem was studied within the framework of a compressible, constant viscosity spherical-shell model. Both mechanical and thermal coupling configurations are considered. Although the temperature jumps are reduced by compressibility, their magnitudes remain quite large, in the case of mechanical coupling. For thermal coupling, the temperature jumps become smaller but still are substantial, between 500 to 1000 C. In layered spherical-shell convection, flows in the lower mantle are several times greater than the surface velocities.

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

Nag, Somnath; Singh, A. K.; Hagemann, G. B.

In this paper, high-spin states in 124Xe have been populated using the 80Se( 48Ca, 4n) reaction at a beam energy of 207 MeV and high-multiplicity, γ-ray coincidence events were measured using the Gammasphere spectrometer. Six high-spin rotational bands with moments of inertia similar to those observed in neighboring nuclei have been observed. The experimental results are compared with calculations within the framework of the Cranked Nilsson-Strutinsky model. Finally, it is suggested that the configurations of the bands involve excitations of protons across the Z = 50 shell gap coupled to neutrons within the N = 50 - 82 shell ormore » excited across the N = 82 shell closure.« less

Fast-Response Single-Nanowire Photodetector Based on ZnO/WS2 Core/Shell Heterostructures.

PubMed

Butanovs, Edgars; Vlassov, Sergei; Kuzmin, Alexei; Piskunov, Sergei; Butikova, Jelena; Polyakov, Boris

2018-04-25

The surface plays an exceptionally important role in nanoscale materials, exerting a strong influence on their properties. Consequently, even a very thin coating can greatly improve the optoelectronic properties of nanostructures by modifying the light absorption and spatial distribution of charge carriers. To use these advantages, 1D/1D heterostructures of ZnO/WS 2 core/shell nanowires with a-few-layers-thick WS 2 shell were fabricated. These heterostructures were thoroughly characterized by scanning and transmission electron microscopy, X-ray diffraction, and Raman spectroscopy. Then, a single-nanowire photoresistive device was assembled by mechanically positioning ZnO/WS 2 core/shell nanowires onto gold electrodes inside a scanning electron microscope. The results show that a few layers of WS 2 significantly enhance the photosensitivity in the short wavelength range and drastically (almost 2 orders of magnitude) improve the photoresponse time of pure ZnO nanowires. The fast response time of ZnO/WS 2 core/shell nanowire was explained by electrons and holes sinking from ZnO nanowire into WS 2 shell, which serves as a charge carrier channel in the ZnO/WS 2 heterostructure. First-principles calculations suggest that the interface layer i-WS 2 , bridging ZnO nanowire surface and WS 2 shell, might play a role of energy barrier, preventing the backward diffusion of charge carriers into ZnO nanowire.

Study of clusters using negative ion photodetachment spectroscopy

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

Zhao, Yuexing

1995-12-01

The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs -. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

One- and two-dimensional modeling of argon K-shell emission from gas-puff Z-pinch plasmas

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

Thornhill, J. W.; Chong, Y. K.; Apruzese, J. P.

2007-06-15

In this paper, a theoretical model is described and demonstrated that serves as a useful tool for understanding K-shell radiating Z-pinch plasma behavior. Such understanding requires a self-consistent solution to the complete nonlocal thermodynamic equilibrium kinetics and radiation transport in order to realistically model opacity effects and the high-temperature state of the plasma. For this purpose, we have incorporated into the MACH2 two-dimensional magnetohydrodynamic (MHD) code [R. E. Peterkin et al., J. Comput. Phys. 140, 148 (1998)] an equation of state, called the tabular collisional radiative equilibrium (TCRE) model [J. W. Thornhill et al., Phys. Plasmas 8, 3480 (2001)], thatmore » provides reasonable approximations to the plasma's opacity state. MACH2 with TCRE is applied toward analyzing the multidimensional implosion behavior that occurred in Decade Quad (DQ) [D. Price et al., Proceedings of the 12th IEEE Pulsed Power Conference, Monterey, CA, edited by C. Stallings and H. Kirbie (IEEE, New York, 1999), p. 489] argon gas puff experiments that employed a 12 cm diameter nozzle with and without a central gas jet on axis. Typical peak drive currents and implosion times in these experiments were {approx}6 MA and {approx}230 ns. By using Planar Laser Induced Fluorescence measured initial density profiles as input to the calculations, the effect these profiles have on the ability of the pinch to efficiently produce K-shell emission can be analyzed with this combined radiation-MHD model. The calculated results are in agreement with the experimental result that the DQ central-jet configuration is superior to the no-central-jet experiment in terms of producing more K-shell emission. These theoretical results support the contention that the improved operation of the central-jet nozzle is due to the better suppression of instabilities and the higher-density K-shell radiating conditions that the central-jet configuration promotes. When we applied the model toward projecting argon K-shell yield behavior for Sandia National Laboratories' ZR machine ({approx}25 MA peak drive currents, {approx}100 ns implosion times) [D. McDaniel et al., Proceedings of the 5th International Conference on Dense Z-Pinches, Albuquerque, NM, 2002, edited by J. Davis, C. Deeney, and N. R. Pereira (American Institute of Physics, New York, 2002), Vol. 651, p. 23] for experiments that utilize the 12 cm diameter central-jet nozzle configuration, it predicts over 1 MJ of K-shell emission is attainable.« less

L-edge sum rule analysis on 3d transition metal sites: from d 10 to d 0 and towards application to extremely dilute metallo-enzymes

DOE PAGES

Wang, Hongxin; Friedrich, Stephan; Li, Lei; ...

2018-02-13

According to L-edge sum rules, the number of 3d vacancies at a transition metal site is directly proportional to the integrated intensity of the L-edge X-ray absorption spectrum (XAS) for the corresponding metal complex. In this study, the numbers of 3d holes are characterized quantitatively or semi-quantitatively for a series of manganese (Mn) and nickel (Ni) complexes, including the electron configurations 3d 10 → 3d 0. In addition, extremely dilute (<0.1% wt/wt) Ni enzymes were examined by two different approaches: (1) by using a high resolution superconducting tunnel junction X-ray detector to obtain XAS spectra with a very high signal-to-noisemore » ratio, especially in the non-variant edge jump region; and (2) by adding an inert tracer to the sample that provides a prominent spectral feature to replace the weak edge jump for intensity normalization. In this publication, we present for the first time: (1) L-edge sum rule analysis for a series of Mn and Ni complexes that include electron configurations from an open shell 3d0 to a closed shell 3d 10; (2) a systematic analysis on the uncertainties, especially on that from the edge jump, which was missing in all previous reports; (3) a clearly-resolved edge jump between pre-L 3 and post-L 2 regions from an extremely dilute sample; (4) an evaluation of an alternative normalization standard for L-edge sum rule analysis. XAS from two copper (Cu) proteins measured using a conventional semiconductor X-ray detector are also repeated as bridges between Ni complexes and dilute Ni enzymes. The differences between measuring 1% Cu enzymes and measuring <0.1% Ni enzymes are compared and discussed. As a result, this study extends L-edge sum rule analysis to virtually any 3d metal complex and any dilute biological samples that contain 3d metals.« less

L-edge sum rule analysis on 3d transition metal sites: from d 10 to d 0 and towards application to extremely dilute metallo-enzymes

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

Wang, Hongxin; Friedrich, Stephan; Li, Lei

According to L-edge sum rules, the number of 3d vacancies at a transition metal site is directly proportional to the integrated intensity of the L-edge X-ray absorption spectrum (XAS) for the corresponding metal complex. In this study, the numbers of 3d holes are characterized quantitatively or semi-quantitatively for a series of manganese (Mn) and nickel (Ni) complexes, including the electron configurations 3d 10 → 3d 0. In addition, extremely dilute (<0.1% wt/wt) Ni enzymes were examined by two different approaches: (1) by using a high resolution superconducting tunnel junction X-ray detector to obtain XAS spectra with a very high signal-to-noisemore » ratio, especially in the non-variant edge jump region; and (2) by adding an inert tracer to the sample that provides a prominent spectral feature to replace the weak edge jump for intensity normalization. In this publication, we present for the first time: (1) L-edge sum rule analysis for a series of Mn and Ni complexes that include electron configurations from an open shell 3d0 to a closed shell 3d 10; (2) a systematic analysis on the uncertainties, especially on that from the edge jump, which was missing in all previous reports; (3) a clearly-resolved edge jump between pre-L 3 and post-L 2 regions from an extremely dilute sample; (4) an evaluation of an alternative normalization standard for L-edge sum rule analysis. XAS from two copper (Cu) proteins measured using a conventional semiconductor X-ray detector are also repeated as bridges between Ni complexes and dilute Ni enzymes. The differences between measuring 1% Cu enzymes and measuring <0.1% Ni enzymes are compared and discussed. As a result, this study extends L-edge sum rule analysis to virtually any 3d metal complex and any dilute biological samples that contain 3d metals.« less

Advanced spectroscopic analysis of 0.8-1.0-MA Mo x pinches and the influence of plasma electron beams on L-shell spectra of Mo ions.

PubMed

Shlyaptseva, A S; Hansen, S B; Kantsyrev, V L; Fedin, D A; Ouart, N; Fournier, K B; Safronova, U I

2003-02-01

This paper presents a detailed investigation of the temporal, spatial, and spectroscopic properties of L-shell radiation from 0.8 to 1.0 MA Mo x pinches. Time-resolved measurements of x-ray radiation and both time-gated and time-integrated spectra and pinhole images are presented and analyzed. High-current x pinches are found to have complex spatial and temporal structures. A collisional-radiative kinetic model has been developed and used to interpret L-shell Mo spectra. The model includes the ground state of every ionization stage of Mo and detailed structure for the O-, F-, Ne-, Na-, and Mg-like ionization stages. Hot electron beams generated by current-carrying electrons in the x pinch are modeled by a non-Maxwellian electron distribution function and have significant influence on L-shell spectra. The results of 20 Mo x-pinch shots with wire diameters from 24 to 62 microm have been modeled. Overall, the modeled spectra fit the experimental spectra well and indicate for time-integrated spectra electron densities between 2 x 10(21) and 2 x 10(22) cm(-3), electron temperatures between 700 and 850 eV, and hot electron fractions between 3% and 7%. Time-gated spectra exhibit wide variations in temperature and density of plasma hot spots during the same discharge.

Cascading electron and hole transfer dynamics in a CdS/CdTe core-shell sensitized with bromo-pyrogallol red (Br-PGR): slow charge recombination in type II regime.

PubMed

Maity, Partha; Debnath, Tushar; Chopra, Uday; Ghosh, Hirendra Nath

2015-02-14

Ultrafast cascading hole and electron transfer dynamics have been demonstrated in a CdS/CdTe type II core-shell sensitized with Br-PGR using transient absorption spectroscopy and the charge recombination dynamics have been compared with those of CdS/Br-PGR composite materials. Steady state optical absorption studies suggest that Br-PGR forms strong charge transfer (CT) complexes with both the CdS QD and CdS/CdTe core-shell. Hole transfer from the photo-excited QD and QD core-shell to Br-PGR was confirmed by both steady state and time-resolved emission spectroscopy. Charge separation was also confirmed by detecting electrons in the conduction band of the QD and the cation radical of Br-PGR as measured from femtosecond transient absorption spectroscopy. Charge separation in the CdS/Br-PGR composite materials was found to take place in three different pathways, by transferring the photo-excited hole of CdS to Br-PGR, electron injection from the photo-excited Br-PGR to the CdS QD, and direct electron transfer from the HOMO of Br-PGR to the conduction band of the CdS QD. However, in the CdS/CdTe/Br-PGR system hole transfer from the photo-excited CdS to Br-PGR and electron injection from the photo-excited Br-PGR to CdS take place after cascading through the CdTe shell QD. Charge separation also takes place via direct electron transfer from the Br-PGR HOMO to the conduction band of CdS/CdTe. Charge recombination (CR) dynamics between the electron in the conduction band of the CdS QD and the Br-PGR cation radical were determined by monitoring the bleach recovery kinetics. The CR dynamics were found to be much slower in the CdS/CdTe/Br-PGR system than in the CdS/Br-PGR system. The formation of the strong CT complex and the separation of charges cascading through the CdTe shell help to slow down charge recombination in the type II regime.

Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

PubMed

Yang, Zhi; Xiong, Shi-Jie

2008-09-28

The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

Highly Stretchable and Transparent Supercapacitor by Ag-Au Core-Shell Nanowire Network with High Electrochemical Stability.

PubMed

Lee, Habeom; Hong, Sukjoon; Lee, Jinhwan; Suh, Young Duk; Kwon, Jinhyeong; Moon, Hyunjin; Kim, Hyeonseok; Yeo, Junyeob; Ko, Seung Hwan

2016-06-22

Stretchable and transparent electronics have steadily attracted huge attention in wearable devices. Although Ag nanowire is the one of the most promising candidates for transparent and stretchable electronics, its electrochemical instability has forbidden its application to the development of electrochemical energy devices such as supercapacitors. Here, we introduce a highly stretchable and transparent supercapacitor based on electrochemically stable Ag-Au core-shell nanowire percolation network electrode. We developed a simple solution process to synthesize the Ag-Au core-shell nanowire with excellent electrical conductivity as well as greatly enhanced chemical and electrochemical stabilities compared to pristine Ag nanowire. The proposed core-shell nanowire-based supercapacitor still possesses fine optical transmittance and outstanding mechanical stability up to 60% strain. The Ag-Au core-shell nanowire can be a strong candidate for future wearable electrochemical energy devices.

The Periodic Pyramid

ERIC Educational Resources Information Center

Hennigan, Jennifer N.; Grubbs, W. Tandy

2013-01-01

The chemical elements present in the modern periodic table are arranged in terms of atomic numbers and chemical periodicity. Periodicity arises from quantum mechanical limitations on how many electrons can occupy various shells and subshells of an atom. The shell model of the atom predicts that a maximum of 2, 8, 18, and 32 electrons can occupy…

Development of fire resistant electronic configurations for use in oxygen enriched environments

NASA Technical Reports Server (NTRS)

Smith, F. J.

1975-01-01

Design concepts for electronic black boxes and modules were tested in oxygen enriched atmospheres, and it was found that various types of sealed configurations would generally eliminate any flammability hazard. The type of configuration and its construction was found to be of more importance in the elimination of flammability hazards in electronic configurations than the types of materials utilized in them. The design concepts developed for fire hazard free electronic configurations for use in manned space programs are applicable for the design of electronic hardware for any use or environment.

Impact of off-diagonal cross-shell interaction on 14C

NASA Astrophysics Data System (ADS)

Yuan, Cen-Xi

2017-10-01

A shell-model investigation is performed to show the impact on the structure of 14C from the off-diagonal cross-shell interaction, 〈pp|V|sdsd〉, which represents the mixing between the 0 and 2ħω configurations in the psd model space. The observed levels of the positive states in 14C can be nicely described in 0-4ħω or a larger model space through the well defined Hamiltonians, YSOX and WBP, with a reduction of the strength of the 〈pp|V|sdsd〉 interaction in the latter. The observed B(GT) values for 14C can be generally described by YSOX, while WBP and their modifications of the 〈pp|V|sdsd〉 interaction fail for some values. Further investigation shows the effect of such interactions on the configuration mixing and occupancy. The present work shows examples of how the off-diagonal cross-shell interaction strongly drives the nuclear structure. Supported by National Natural Science Foundation of China (11305272), Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase), the Guangdong Natural Science Foundation (2014A030313217), the Pearl River S&T Nova Program of Guangzhou (201506010060), the Tip-top Scientific and Technical Innovative Youth Talents of Guangdong special support program (2016TQ03N575), and the Fundamental Research Funds for the Central Universities (17lgzd34)

Updating the Jovian Proton Radiation Environment - 2015

NASA Technical Reports Server (NTRS)

Garrett, Henry; Martinez-Sierra, Luz Maria; Evans, Robin

2015-01-01

Since publication in 1983 by N. Divine and H. Garrett, the Jet Propulsion Laboratory's plasma and radiation models have been the design standard for NASA's missions to Jupiter. These models consist of representations of the cold plasma and electrons, the warm and auroral electrons and protons, and the radiation environment (electron, proton, and heavy ions). To date, however, the high-energy proton model has been limited to an L-shell of 12. With the requirement to compute the effects of the high energy protons and other heavy ions on the proposed Europa mission, the extension of the high energy proton model from approximately 12 L-shell to approximately 50 L-shell has become necessary. In particular, a model of the proton environment over that range is required to estimate radiation effects on the solar arrays for the mission. This study describes both the steps taken to extend the original Divine proton model out to an approximately 50 L-shell and the resulting model developed to accomplish that goal. In addition to hydrogen, the oxygen, sulfur, and helium heavy ion environments have also been added between approximately 6 L-shell and approximately 50 L-shell. Finally, selected examples of the model's predictions are presented to illustrate the uses of the tool.

Use of the Bethe equation for inner-shell ionization by electron impact

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

Powell, Cedric J.; Llovet, Xavier; Salvat, Francesc

2016-05-14

We analyzed calculated cross sections for K-, L-, and M-shell ionization by electron impact to determine the energy ranges over which these cross sections are consistent with the Bethe equation for inner-shell ionization. Our analysis was performed with K-shell ionization cross sections for 26 elements, with L-shell ionization cross sections for seven elements, L{sub 3}-subshell ionization cross sections for Xe, and M-shell ionization cross sections for three elements. The validity (or otherwise) of the Bethe equation could be checked with Fano plots based on a linearized form of the Bethe equation. Our Fano plots, which display theoretical cross sections andmore » available measured cross sections, reveal two linear regions as predicted by de Heer and Inokuti [in Electron Impact Ionization, edited by T. D. Märk and G. H. Dunn, (Springer-Verlag, Vienna, 1985), Chap. 7, pp. 232–276]. For each region, we made linear fits and determined values of the two element-specific Bethe parameters. We found systematic variations of these parameters with atomic number for both the low- and the high-energy linear regions of the Fano plots. We also determined the energy ranges over which the Bethe equation can be used.« less

Influence of heat treatment on hole transfer dynamics in core-shell quantum dot/organic hole conductor hybrid films

NASA Astrophysics Data System (ADS)

Sun, Mingye; Zheng, Youjin; Zhang, Lei; Zhao, Liping; Zhang, Bing

2017-08-01

The influence of heat treatment on hole transfer (HT) processes from the CdSe/ZnS and CdSe/CdS/ZnS quantum dots (QDs) to 4,4‧,4″-Tris(carbazol-9-yl)-triphenylamine (TCTA) in QD/TCTA hybrid films has been researched with time-resolved photoluminescence (PL) spectroscopy. The PL dynamic results demonstrated a heat-treatment-temperature-dependent HT process from the core-shell CdSe QDs to TCTA. The HT rates and efficiencies can be effectively increased due to reduced distance between core-shell CdSe QDs and TCTA after heat treatment. The CdS shell exhibited a more obvious effect on HT from the core-shell CdSe QDs to TCTA than on electron transfer to TiO2, due to higher barrier for holes to tunnel through CdS shell and larger effective mass of holes in CdS than electrons. These results indicate that heat treatment would be an effective means to further optimize solid-state QD sensitized solar cells and rational design of CdS shell is significant.

Ni3Si(Al)/a-SiOx core shell nanoparticles: characterization, shell formation, and stability

NASA Astrophysics Data System (ADS)

Pigozzi, G.; Mukherji, D.; Gilles, R.; Barbier, B.; Kostorz, G.

2006-08-01

We have used an electrochemical selective phase dissolution method to extract nanoprecipitates of the Ni3Si-type intermetallic phase from two-phase Ni-Si and Ni-Si-Al alloys by dissolving the matrix phase. The extracted nanoparticles are characterized by transmission electron microscopy, energy-dispersive x-ray spectrometry, x-ray powder diffraction, and electron powder diffraction. It is found that the Ni3Si-type nanoparticles have a core-shell structure. The core maintains the size, the shape, and the crystal structure of the precipitates that existed in the bulk alloys, while the shell is an amorphous phase, containing only Si and O (SiOx). The shell forms around the precipitates during the extraction process. After annealing the nanoparticles in nitrogen at 700 °C, the tridymite phase recrystallizes within the shell, which remains partially amorphous. In contrast, on annealing in air at 1000 °C, no changes in the composition or the structure of the nanoparticles occur. It is suggested that the shell forms after dealloying of the matrix phase, where Si atoms, the main constituents of the shell, migrate to the surface of the precipitates.

Ni(3)Si(Al)/a-SiO(x) core-shell nanoparticles: characterization, shell formation, and stability.

PubMed

Pigozzi, G; Mukherji, D; Gilles, R; Barbier, B; Kostorz, G

2006-08-28

We have used an electrochemical selective phase dissolution method to extract nanoprecipitates of the Ni(3)Si-type intermetallic phase from two-phase Ni-Si and Ni-Si-Al alloys by dissolving the matrix phase. The extracted nanoparticles are characterized by transmission electron microscopy, energy-dispersive x-ray spectrometry, x-ray powder diffraction, and electron powder diffraction. It is found that the Ni(3)Si-type nanoparticles have a core-shell structure. The core maintains the size, the shape, and the crystal structure of the precipitates that existed in the bulk alloys, while the shell is an amorphous phase, containing only Si and O (SiO(x)). The shell forms around the precipitates during the extraction process. After annealing the nanoparticles in nitrogen at 700 °C, the tridymite phase recrystallizes within the shell, which remains partially amorphous. In contrast, on annealing in air at 1000 °C, no changes in the composition or the structure of the nanoparticles occur. It is suggested that the shell forms after dealloying of the matrix phase, where Si atoms, the main constituents of the shell, migrate to the surface of the precipitates.

Comparative study of the double-K -shell-vacancy production in single- and double-electron-capture decay

NASA Astrophysics Data System (ADS)

Ratkevich, S. S.; Gangapshev, A. M.; Gavrilyuk, Yu. M.; Karpeshin, F. F.; Kazalov, V. V.; Kuzminov, V. V.; Panasenko, S. I.; Trzhaskovskaya, M. B.; Yakimenko, S. P.

2017-12-01

Background: A double-K -electron capture is a rare nuclear-atomic process in which two K electrons are captured simultaneously from the atomic shell. A "hollow atom" is created as a result of this process. In single-K -shell electron-capture decays, there is a small probability that the second electron in the K shell is excited to an unoccupied level or can (mostly) be ejected to the continuum. In either case, a double vacancy is created in the K shell. The relaxation of the double-K -shell vacancy, accompanied by the emission of two K -fluorescence photons, makes it possible to perform experimental studies of such rare processes with the large-volume proportional gas chamber. Purpose: The purpose of the present analysis is to estimate a double-K -shell vacancy creation probability per K -shell electron capture PK K of 81Kr, as well as to measure the half-life of 78Kr relative to 2 ν 2 K capture. Method: Time-resolving current pulse from the large low-background proportional counter (LPC), filled with the krypton sample, was applied to detect triple coincidences of "shaked" electrons and two fluorescence photons. Results: The number of K -shell vacancies per the K -electron capture, produced as a result of the shake-off process, has been measured for the decay of 81Kr. The probability for this decay was found to be PK K=(5.7 ±0.8 ) ×10-5 with a systematic error of (ΔPKK) syst=±0.4 ×10-5 . For the 78Kr(2 ν 2 K ) decay, the comparative study of single- and double-capture decays allowed us to obtain the signal-to-background ratio up to 15/1. The half-life T1/2 2 ν 2 K(g .s .→g .s .) =[1 .9-0.7+1.3(stat) ±0.3 (syst) ] ×1022 y is determined from the analysis of data that have been accumulated over 782 days of live measurements in the experiment that used samples consisted of 170.6 g of 78Kr. Conclusions: The data collected during low background measurements using the LPC were analyzed to search the rare atomic and nuclear processes. We have determined PKK exp for the E C decay of 81Kr, which are in satisfactory agreement with Z-2 dependence of PK K predicted by Primakoff and Porter. This made possible to more accurately determine the background contribution in the energy region of our interest for the search for the 2 K capture in 78Kr. The general procedure of data analysis allowed us to determine the half-life of 78Kr relative to 2 ν 2 K transition with a greater statistical accuracy than in our previous works.

Assigning the Cerium Oxidation State for CH2CeF2 and OCeF2 Based on Multireference Wave Function Analysis.

PubMed

Mooßen, Oliver; Dolg, Michael

2016-06-09

The geometric and electronic structure of the recently experimentally studied molecules ZCeF2 (Z = CH2, O) was investigated by density functional theory (DFT) and wave function-based ab initio methods. Special attention was paid to the Ce-Z metal-ligand bonding, especially to the nature of the interaction between the Ce 4f and the Z 2p orbitals and the possible multiconfigurational character arising from it, as well as to the assignment of an oxidation state of Ce reflecting the electronic structure. Complete active space self-consistent field (CASSCF) calculations were performed, followed by orbital rotations in the active orbital space. The methylene compound CH2CeF2 has an open-shell singlet ground state, which is characterized by a two-configurational wave function in the basis of the strongly mixed natural CASSCF orbitals. The system can also be described in a very compact way by the dominant Ce 4f(1) C 2p(1) configuration, if nearly pure Ce 4f and C 2p orbitals are used. In the basis of these localized orbitals, the molecule is almost monoconfigurational and should be best described as a Ce(III) system. The singlet ground state of the oxygen OCeF2 complex is of closed-shell character when a monoconfigurational wave function with very strongly mixed Ce 4f and O 2p CASSCF natural orbitals is used for the description. The transformation to orbitals localized on the cerium and oxygen atoms leads to a multiconfigurational wave function and reveals characteristics of a mixed valent Ce(IV)/Ce(III) compound. Additionally, the interactions of the localized active orbitals were analyzed by evaluating the expectation values of the charge fluctuation operator and the local spin operator. The Ce 4f and C 2p orbital interaction of the CH2CeF2 compound is weakly covalent and resembles the interaction of the H 1s orbitals in a stretched hydrogen dimer. In contrast, the interaction of the localized active orbitals for OCeF2 shows ionic character. Calculated vibrational Ce-C and Ce-O stretching frequencies at the DFT, CASSCF, second-order Rayleigh-Schrödinger perturbation theory (RS2C), multireference configuration interaction (MRCI), as well as single, doubles, and perturbative triples coupled cluster (CCSD(T)) level are reported and compared to experimental infrared absorption data in a Ne and Ar matrix.

xLIPA: Promotion of Electrons from the K-shell to 2 GeV using 10 PW Laser Pulses

DTIC Science & Technology

2015-08-19

field [34]. Since then numerous analytical and numerical approaches have been employed with special emphasis on laser photoionization . Besides interest in... photoionization as a fundamental physical process there are many applications for photoelectrons. Knowledge of the electron properties, e.g., energy...Schwinger field. Photoionization of inner-shell electrons in high-Z atoms is another example where relativistic effects are important. Two analytical

Relativistic electron flux dropout due to field line curvature during the storm on 1 June 2013

NASA Astrophysics Data System (ADS)

Kang, S. B.; Fok, M. C. H.; Engebretson, M. J.; Li, W.; Glocer, A.

2017-12-01

Significant electron flux depletion over a wide range of L-shell and energy, referred as a dropout, was observed by Van Allen Probes during the storm main phase on June 1, 2013. During the same period, MeV electron precipitation with isotropic pitch-angle distribution was also observed in the evening sector from POES but no EMIC waves were detected from either space- or ground-based magnetometers. Based on Tsyganenko empirical magnetic field model, magnetic field lines are highly non-dipolar and stretched at the night side in the inner magnetosphere. This condition can break the first adiabatic invariant (conservation of magnetic moment) and generate pitch-angle scattering of relativistic electron to the loss cone. To understand the relative roles of different physical mechanisms on this dropout event, we simulate flux and phase space density of relativistic electrons with event specific plasma wave intensities using the Comprehensive Inner Magnetosphere and Ionosphere (CIMI) model, as a global 4-D inner magnetosphere model. We also employ pitch-angle scattering due to field line curvature in the CIMI model. We re-configure magnetic field every minute and update electric field every 20 seconds to capture radial transport. CIMI-simulation with pitch-angle scattering due to field line curvature shows more depletion of relativistic electron fluxes and better agreement to observation than CIMI-simulation with radial transport only. We conclude that pitch-angle scattering due to field line curvature is one of the dominant processes for the relativistic electron flux dropout.

Influence of demagnetization coil configuration on residual field in an extremely magnetically shielded room: Model and measurements

NASA Astrophysics Data System (ADS)

Knappe-Grueneberg, Silvia; Schnabel, Allard; Wuebbeler, Gerd; Burghoff, Martin

2008-04-01

The Berlin magnetically shielded room 2 (BMSR-2) features a magnetic residual field below 500pT and a field gradient level less than 0.5pT/mm, which are needed for very sensitive human biomagnetic recordings or low field NMR. Nevertheless, below 15Hz, signals are compromised by an additional noise contribution due to vibration forced sensor movements in the field gradient. Due to extreme shielding, the residual field and its homogeneity are determined mainly by the demagnetization results of the mumetal shells. Eight different demagnetization coil configurations can be realized, each results in a characteristic field pattern. The spatial dc flux density inside BMSR-2 is measured with a movable superconducting quantum interference device system with an accuracy better than 50pT. Residual field and field distribution of the current-driven coils fit well to an air-core coil model, if the high permeable core and the return lines outside of the shells are neglected. Finally, we homogenize the residual field by selecting a proper coil configuration.

Proton configurations and pairing correlations at the N=80 superdeformed shell closure: Study of 145Tb

NASA Astrophysics Data System (ADS)

Mullins, S. M.; Schmeing, N. C.; Flibotte, S.; Hackman, G.; Rodriguez, J. L.; Waddington, J. C.; Yao, L.; Andrews, H. R.; Galindo-Uribarri, A.; Janzen, V. P.; Radford, D. C.; Ward, D.; Degraaf, J.; Drake, T. E.; Pilotte, S.; Paul, E. S.

1994-11-01

A superdeformed band has been observed in the N=80 nucleus 145Tb which was produced with the reactions 112Sn(37Cl,2p2n) and 118Sn(31P,4n) at bombarding energies of 187 and 160 MeV, respectively. Since superdeformed bands also exist in the three lighter N=80 isotones 142Sm, 143Eu, and 144Gd, it is now possible to understand the valence-proton configurations of these bands in a systematic way. The T(2) dynamic moment of inertia in 145Tb shows no evidence for the N = 6 quasiproton crossing that is observed in 144Gd. Comparison with cranked Woods-Saxon and total Routhian surface calculations suggests that the proton configuration in 145Tb is 61⊗[404]29/2+ in which the quasiproton crossing is blocked. Furthermore, like 143Eu and 142Sm, there is no evidence in the T (2) for the N=6 quasineutron crossing predicted by the calculations. This may indicate that static neutron pairing correlations are quenched at the N=80 superdeformed shell closure.

Cargo-shell and cargo-cargo couplings govern the mechanics of artificially loaded virus-derived cages

NASA Astrophysics Data System (ADS)

Llauró, Aida; Luque, Daniel; Edwards, Ethan; Trus, Benes L.; Avera, John; Reguera, David; Douglas, Trevor; Pablo, Pedro J. De; Castón, José R.

2016-04-01

Nucleic acids are the natural cargo of viruses and key determinants that affect viral shell stability. In some cases the genome structurally reinforces the shell, whereas in others genome packaging causes internal pressure that can induce destabilization. Although it is possible to pack heterologous cargoes inside virus-derived shells, little is known about the physical determinants of these artificial nanocontainers' stability. Atomic force and three-dimensional cryo-electron microscopy provided mechanical and structural information about the physical mechanisms of viral cage stabilization beyond the mere presence/absence of cargos. We analyzed the effects of cargo-shell and cargo-cargo interactions on shell stability after encapsulating two types of proteinaceous payloads. While bound cargo to the inner capsid surface mechanically reinforced the capsid in a structural manner, unbound cargo diffusing freely within the shell cavity pressurized the cages up to ~30 atm due to steric effects. Strong cargo-cargo coupling reduces the resilience of these nanocompartments in ~20% when bound to the shell. Understanding the stability of artificially loaded nanocages will help to design more robust and durable molecular nanocontainers.Nucleic acids are the natural cargo of viruses and key determinants that affect viral shell stability. In some cases the genome structurally reinforces the shell, whereas in others genome packaging causes internal pressure that can induce destabilization. Although it is possible to pack heterologous cargoes inside virus-derived shells, little is known about the physical determinants of these artificial nanocontainers' stability. Atomic force and three-dimensional cryo-electron microscopy provided mechanical and structural information about the physical mechanisms of viral cage stabilization beyond the mere presence/absence of cargos. We analyzed the effects of cargo-shell and cargo-cargo interactions on shell stability after encapsulating two types of proteinaceous payloads. While bound cargo to the inner capsid surface mechanically reinforced the capsid in a structural manner, unbound cargo diffusing freely within the shell cavity pressurized the cages up to ~30 atm due to steric effects. Strong cargo-cargo coupling reduces the resilience of these nanocompartments in ~20% when bound to the shell. Understanding the stability of artificially loaded nanocages will help to design more robust and durable molecular nanocontainers. Electronic supplementary information (ESI) available: 6 figures, 3 tables and theory. See DOI: 10.1039/c6nr01007e

Neutron single-particle strengths at N =40 , 42: Neutron knockout from Ni,7068 ground and isomeric states

NASA Astrophysics Data System (ADS)

Recchia, F.; Weisshaar, D.; Gade, A.; Tostevin, J. A.; Janssens, R. V. F.; Albers, M.; Bader, V. M.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Campbell, C. M.; Carpenter, M. P.; Chen, J.; Chiara, C. J.; Crawford, H. L.; Hoffman, C. R.; Kondev, F. G.; Korichi, A.; Langer, C.; Lauritsen, T.; Liddick, S. N.; Lunderberg, E.; Noji, S.; Prokop, C.; Stroberg, S. R.; Suchyta, S.; Wimmer, K.; Zhu, S.

2016-11-01

The distribution of single-particle strength in Ni,6967 was characterized with one-neutron knockout reactions from intermediate-energy Ni,7068 secondary beams, selectively populating neutron-hole configurations at N =39 and 41, respectively. The spectroscopic strengths deduced from the measured partial cross sections to the individual final states, as tagged by their γ -ray decays, are used to identify and quantify neutron configurations in the wave functions. While 69Ni compares well with shell-model predictions, the results for 67Ni challenge the validity of current effective shell-model Hamiltonians by revealing discrepancies that cannot be explained so far. These results suggest that our understanding of the low-lying states in the neutron-rich, semimagic Ni isotopes may be incomplete and requires further investigation on both the experimental and theoretical sides.

Structural and electronic properties of CdS/ZnS core/shell nanowires: A first-principles study

NASA Astrophysics Data System (ADS)

Kim, Hyo Seok; Kim, Yong-Hoon

2015-03-01

Carrying out density functional theory (DFT) calculation, we studied the relative effects of quantum confinement and strain on the electronic structures of II-IV semiconductor compounds with a large lattice-mismatch, CdS and ZnS, in the core/shell nanowire geometry. We considered different core radii and shell thickness of the CdS/ZnS core/shell nanowire, different surface facets, and various defects in the core/shell interface and surface regions. To properly describe the band level alignment at the core/shell boundary, we adopted the self-interaction correction (SIC)-DFT scheme. Implications of our findings in the context of device applications will be also discussed. This work was supported by the Basic Science Research Grant (No. 2012R1A1A2044793), Global Frontier Program (No. 2013-073298), and Nano-Material Technology Development Program (2012M3A7B4049888) of the National Research Foundation funded by the Ministry of Education, Science and Technology of Korea. Corresponding author

Copper nanowire-graphene core-shell nanostructure for highly stable transparent conducting electrodes.

PubMed

Ahn, Yumi; Jeong, Youngjun; Lee, Donghwa; Lee, Youngu

2015-03-24

A copper nanowire-graphene (CuNW-G) core-shell nanostructure was successfully synthesized using a low-temperature plasma-enhanced chemical vapor deposition process at temperatures as low as 400 °C for the first time. The CuNW-G core-shell nanostructure was systematically characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Raman, and X-ray photoelectron spectroscopy measurements. A transparent conducting electrode (TCE) based on the CuNW-G core-shell nanostructure exhibited excellent optical and electrical properties compared to a conventional indium tin oxide TCE. Moreover, it showed remarkable thermal oxidation and chemical stability because of the tight encapsulation of the CuNW with gas-impermeable graphene shells. The potential suitability of CuNW-G TCE was demonstrated by fabricating bulk heterojunction polymer solar cells. We anticipate that the CuNW-G core-shell nanostructure can be used as an alternative to conventional TCE materials for emerging optoelectronic devices such as flexible solar cells, displays, and touch panels.

Fabrication of Fe3O4@CuO core-shell from MOF based materials and its antibacterial activity

NASA Astrophysics Data System (ADS)

Rajabi, S. K.; Sohrabnezhad, Sh.; Ghafourian, S.

2016-12-01

Magnetic Fe3O4@CuO nanocomposite with a core/shell structure was successfully synthesized via direct calcinations of magnetic Fe3O4@HKUST-1 in air atmosphere. The morphology, structure, magnetic and porous properties of the as-synthesized nano composites were characterized by using scanning electron microscope (SEM), transmission electron microscopy (TEM), powder X-ray diffraction (PXRD), and vibration sample magnetometer (VSM). The results showed that the nanocomposite material included a Fe3O4 core and a CuO shell. The Fe3O4@CuO core-shell can be separated easily from the medium by a small magnet. The antibacterial activity of Fe3O4-CuO core-shell was investigated against gram-positive and gram-negative bacteria. A new mechanism was proposed for inactivation of bacteria over the prepared sample. It was demonstrated that the core-shell exhibit recyclable antibacterial activity, acting as an ideal long-acting antibacterial agent.

Suppressed Blinking and Auger Recombination in Near-Infrared Type-II InP/CdS Nanocrystal Quantum Dots

PubMed Central

Dennis, Allison M.; Mangum, Benjamin D.; Piryatinski, Andrei; Park, Young-Shin; Hannah, Daniel C.; Casson, Joanna L.; Williams, Darrick J.; Schaller, Richard D.; Htoon, Han; Hollingsworth, Jennifer A.

2012-01-01

Non-blinking excitonic emission from near-infrared and type-II nanocrystal quantum dots (NQDs) is reported for the first time. To realize this unusual degree of stability at the single-dot level, novel InP/CdS core/shell NQDs were synthesized for a range of shell thicknesses (~1–11 monolayers of CdS). Ensemble spectroscopy measurements (photoluminescence peak position and radiative lifetimes) and electronic structure calculations established the transition from type-I to type-II band alignment in these heterostructured NQDs. More significantly, single-NQD studies revealed clear evidence for blinking suppression that was not strongly shell-thickness dependent, while photobleaching and biexciton lifetimes trended explicitly with extent of shelling. Specifically, very long biexciton lifetimes—up to >7 ns—were obtained for the thickest-shell structures, indicating dramatic suppression of non-radiative Auger recombination. This new system demonstrates that electronic structure and shell thickness can be employed together to effect control over key single-dot and ensemble NQD photophysical properties. PMID:23030497

Black hole formation from the gravitational collapse of a nonspherical network of structures

NASA Astrophysics Data System (ADS)

Delgado Gaspar, Ismael; Hidalgo, Juan Carlos; Sussman, Roberto A.; Quiros, Israel

2018-05-01

We examine the gravitational collapse and black hole formation of multiple nonspherical configurations constructed from Szekeres dust models with positive spatial curvature that smoothly match to a Schwarzschild exterior. These configurations are made of an almost spherical central core region surrounded by a network of "pancake-like" overdensities and voids with spatial positions prescribed through standard initial conditions. We show that a full collapse into a focusing singularity, without shell crossings appearing before the formation of an apparent horizon, is not possible unless the full configuration becomes exactly or almost spherical. Seeking for black hole formation, we demand that shell crossings are covered by the apparent horizon. This requires very special fine-tuned initial conditions that impose very strong and unrealistic constraints on the total black hole mass and full collapse time. As a consequence, nonspherical nonrotating dust sources cannot furnish even minimally realistic toy models of black hole formation at astrophysical scales: demanding realistic collapse time scales yields huge unrealistic black hole masses, while simulations of typical astrophysical black hole masses collapse in unrealistically small times. We note, however, that the resulting time-mass constraint is compatible with early Universe models of primordial black hole formation, suitable in early dust-like environments. Finally, we argue that the shell crossings appearing when nonspherical dust structures collapse are an indicator that such structures do not form galactic mass black holes but virialize into stable stationary objects.

Low energy electron-impact study of AlO using the R-matrix method

NASA Astrophysics Data System (ADS)

Kaur, Savinder; Baluja, Kasturi L.; Bassi, Monika

2017-11-01

This comprehensive study reports the electron-impact on the open shell AlO molecule at low energy (less than 10 eV) using the R-matrix method. We present the elastic (integrated and differential), momentum-transfer, electronic excitation and ionisation cross sections; along with effective collision frequency over a wide electron temperature range (1000-100 000 K). Correlations via a configuration interaction technique are used to represent the target states. Calculations are performed in the static-exchange and 24-target states close-coupling approximation at the experimental bond length of 1.6178 Å. We have used different basis sets 6-311G*, double zeta, polarization (DZP), cc-pCVTZ to represent our target states. We have chosen the Gaussian Type Orbitals (GTOs) basis set DZP to represent the atomic orbitals which gave the best one-electron properties of the molecule. The calculated dipole moment (1.713 au), rotational constant (0.641399 cm-1) and the vertical excitation energies are in concurrence with the best available data. The continuum electron is also represented by GTOs and is placed at the center of mass of the molecule. Resonance analysis is carried out to assign the resonance parameters and the parentage of detected resonances by fitting the eigenphase sums to the Breit-Wigner profile. Our study has detected three core-excited shape resonances in the 24-state model. We detect a stable bound state of AlO- of 1 A 1 symmetry having configuration 1 σ 2 … 7 σ 21 π 42 π 4 with a vertical electronic affinity value of 2.59 eV which is in good accord with the experimental value of 2.6 ± (0.01) eV. The ionisation cross sections are calculated using the Binary-Encounter-Bethe Model in which Hartree-Fock molecular orbitals at self-consistent level are used to calculate kinetic and binding energies of the occupied molecular orbitals. We include partial waves up to g-wave beyond which Born closure method is employed to obtain converged cross sections.

Buckling Behavior of Compression-Loaded Composite Cylindrical Shells with Reinforced Cutouts

NASA Technical Reports Server (NTRS)

Hilburger, Mark W.; Starnes, James H., Jr.

2002-01-01

Results from a numerical study of the response of thin-wall compression-loaded quasi-isotropic laminated composite cylindrical shells with reinforced and unreinforced square cutouts are presented. The effects of cutout reinforcement orthotropy, size, and thickness on the nonlinear response of the shells are described. A high-fidelity nonlinear analysis procedure has been used to predict the nonlinear response of the shells. The analysis procedure includes a nonlinear static analysis that predicts stable response characteristics of the shells and a nonlinear transient analysis that predicts unstable dynamic buckling response characteristics. The results illustrate how a compression-loaded shell with an unreinforced cutout can exhibit a complex nonlinear response. In particular, a local buckling response occurs in the shell near the cutout and is caused by a complex nonlinear coupling between local shell-wall deformations and in-plane destabilizing compression stresses near the cutout. In general, the addition of reinforcement around a cutout in a compression-loaded shell can retard or eliminate the local buckling response near the cutout and increase the buckling load of the shell, as expected. However, results are presented that show how certain reinforcement configurations can actually cause an unexpected increase in the magnitude of local deformations and stresses in the shell and cause a reduction in the buckling load. Specific cases are presented that suggest that the orthotropy, thickness, and size of a cutout reinforcement in a shell can be tailored to achieve improved response characteristics.

Optimum hot electron production with low-density foams for laser fusion by fast ignition.

PubMed

Lei, A L; Tanaka, K A; Kodama, R; Kumar, G R; Nagai, K; Norimatsu, T; Yabuuchi, T; Mima, K

2006-06-30

We propose a foam cone-in-shell target design aiming at optimum hot electron production for the fast ignition. A thin low-density foam is proposed to cover the inner tip of a gold cone inserted in a fuel shell. An intense laser is then focused on the foam to generate hot electrons for the fast ignition. Element experiments demonstrate increased laser energy coupling efficiency into hot electrons without increasing the electron temperature and beam divergence with foam coated targets in comparison with solid targets. This may enhance the laser energy deposition in the compressed fuel plasma.

The β decay of 34,35Mg and the structure of 34Al

NASA Astrophysics Data System (ADS)

Rajabali, Mustafa; Griffin Collaboration On Experiment S1367 Team

2016-09-01

Nuclei in the island of inversion, near the N = 20 shell closure, exhibit a fascinating behavior where the nuclear ground states show deformed configurations dominated by particle-hole excitations across the neutron shell gap. The 31-35Mg nuclei are in or at the border of this island displaying intruder ground-state configurations, while the 31-35Al isotopes are suggested to have mixed ground-state configurations of normal and intruder type and thus serve as a transition from intruder dominated Mg isotopes to the normal ground-state configuration in Si isotopes. An experiment was performed at the TRIUMF-ISAC-I facility with the goal of populating states in 33-35Al via the beta decay of 33-35Mg. Mg ions were produced, transported and implanted onto a moving Mylar tape at the center of the GRIFFIN spectrometer. Results obtained from the analysis of the 34,35Mg decay data from this experiment will be presented. This includes the half-lives of 34,35Mg and 34,35Al which clarify current conflicting information in the literature. This work is supported by Tennessee Technological University Research Office, the Canadian Founda- tion for Innovation, the National Research Council of Canada and the Natural Sciences and Engineering Research Council of Canada.

Preparation and Characterization of WS2@SiO2 and WS2@PANI Core-Shell Nanocomposites

PubMed Central

Sade, Hagit

2018-01-01

Two tungsten disulfide (WS2)-based core-shell nanocomposites were fabricated using readily available reagents and simple procedures. The surface was pre-treated with a surfactant couple in a layer-by-layer approach, enabling good dispersion of the WS2 nanostructures in aqueous media and providing a template for the polymerization of a silica (SiO2) shell. After a Stöber-like reaction, a conformal silica coating was achieved. Inspired by the resulting nanocomposite, a second one was prepared by reacting the surfactant-modified WS2 nanostructures with aniline and an oxidizing agent in an aqueous medium. Here too, a conformal coating of polyaniline (PANI) was obtained, giving a WS2@PANI nanocomposite. Both nanocomposites were analyzed by electron microscopy, energy dispersive X-ray spectroscopy (EDS) and FTIR, verifying the core-shell structure and the character of shells. The silica shell was amorphous and mesoporous and the surface area of the composite increases with shell thickness. Polyaniline shells slightly differ in their morphologies dependent on the acid used in the polymerization process and are amorphous like the silica shell. Electron paramagnetic resonance (EPR) spectroscopy of the WS2@PANI nanocomposite showed variation between bulk PANI and the PANI shell. These two nanocomposites have great potential to expand the use of transition metals dichalcogenides (TMDCs) for new applications in different fields. PMID:29534426

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

DOE PAGES

Bondi, Robert James; Fox, Brian Philip; Marinella, Matthew J.

2016-03-22

In this study, first-principles calculations of electrical conductivity (σ o) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta 2O 5, where each structure contains a neutral O monovacancy (V O 0). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V O 0 location. Bader charge decomposition using a commonality analysis approach based on the σ o distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic chargemore » on the Ta subnetwork have a profound influence on σ o. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ o in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V O 0 interaction with the a-Ta 2O 5 network; conversely, delocalization of V O 0 corresponds to metallic character and high σ o. The random network of a-Ta 2O 5 provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ o; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.« less

Ramsey method for Auger-electron interference induced by an attosecond twin pulse

NASA Astrophysics Data System (ADS)

Buth, Christian; Schafer, Kenneth J.

2015-02-01

We examine the archetype of an interference experiment for Auger electrons: two electron wave packets are launched by inner-shell ionizing a krypton atom using two attosecond light pulses with a variable time delay. This setting is an attosecond realization of the Ramsey method of separated oscillatory fields. Interference of the two ejected Auger-electron wave packets is predicted, indicating that the coherence between the two pulses is passed to the Auger electrons. For the detection of the interference pattern an accurate coincidence measurement of photo- and Auger electrons is necessary. The method allows one to control inner-shell electron dynamics on an attosecond timescale and represents a sensitive indicator for decoherence.

Atomic level characterization of cadmium selenide nanocrystal systems using atomic number contrast scanning transmission electron microscopy and Rutherford backscattering spectroscopy

NASA Astrophysics Data System (ADS)

McBride, James R.

This project involved the characterization of CdSe nanocrystals. Through the use of Atomic Number Contrast Scanning Transmission Electron Microscopy (Z-STEM) and Rutherford Backscattering Spectroscopy (RBS), atomic level structure and chemical information was obtained. Specifically, CdSe nanocrystals produced using a mixture of hexadecylamine (HDA) and trioctylphosphine oxide (TOPO) were determined to be spherical compared to nanocrystals produced in TOPO only, which had elongated (101) facets. Additionally, the first Z-STEM images of CdSe/ZnS core/shell nanocrystals were obtained. From these images, the growth mechanism of the ZnS shell was determined and the existence of non-fluorescent ZnS particles was confirmed. Through collaboration with Quantum Dot Corp., core/shell nanocrystals with near unity quantum yield were developed. These core/shell nanocrystals included a US intermediate layer to improve shell coverage.

Type I band alignment in GaAs{sub 81}Sb{sub 19}/GaAs core-shell nanowires

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

Xu, T.; Key Laboratory of Advanced Display and System Application, Shanghai University, 149 Yanchang Road, Shanghai 200072; Wei, M. J.

2015-09-14

The composition and band gap of the shell that formed during the growth of axial GaAs/GaAs{sub 81}Sb{sub 19}/ GaAs heterostructure nanowires have been investigated by transmission electron microscopy combined with energy dispersion spectroscopy, scanning tunneling spectroscopy, and density functional theory calculations. On the GaAs{sub 81}Sb{sub 19} intermediate segment, the shell is found to be free of Sb (pure GaAs shell) and transparent to the tunneling electrons, despite the (110) biaxial strain that affects its band gap. As a result, a direct measurement of the core band gap allows the quantitative determination of the band offset between the GaAs{sub 81}Sb{sub 19}more » core and the GaAs shell and identifies it as a type I band alignment.« less

Green synthesis of CuInS2/ZnS core-shell quantum dots by facile solvothermal route with enhanced optical properties

NASA Astrophysics Data System (ADS)

Jindal, Shikha; Giripunje, Sushama M.; Kondawar, Subhash B.; Koinkar, Pankaj

2018-03-01

We report an eco-friendly green synthesis of highly luminescent CuInS2/ZnS core-shell quantum dots (QDs) with average particle size ∼ 3.9 nm via solvothermal process. The present study embodies the intensification of CuInS2/ZnS QDs properties by the shell growth on the CuInS2 QDs. The as-prepared CuInS2 core and CuInS2/ZnS core-shell QDs have been characterized using a range of optical and structural techniques. By adopting a low temperature growth of CuInS2 core and high temperature growth of CuInS2/ZnS core-shell growth, the tuning of absorption and photoluminescence emission spectra were observed. Optical absorption and photoluminescence spectroscopy probe the effect of ZnS passivation on the electronic structure of the CuInS2 dots. In addition, QDs have been scrutinized using ultra violet photoelectron spectroscopy (UPS) to explore their electronic band structure. The band level positions of CuInS2 and CuInS2/ZnS QDs suffices the demand of non-toxic acceptor material for electronic devices. The variation in electronic energy levels of CuInS2 core with the coating of wide band gap ZnS shell influence the removal of trap assisted recombination on the surface of the core. QDs exhibited tunable emission from red to orange region. These studies reveal the feasibility of QDs in photovoltaic and light emitting diodes.

Direct Observation of the Growth of Au-Pd Core-Shell Nanoparticles Using in situ Low-Dose Liquid Cell STEM imaging

DOE PAGES

Bhattarai, Nabraj; Prozorov, Tanya

2016-07-25

Bimetallic core-shell nanoparticles are widely used as catalysts in several industrial reactions, with core-shell structures permitting facile surface modification and allowing increased stability and durability, and cost-effectiveness of the catalysts. We report, for the first time, on observing the early stages of the formation of Au-Pd core-shell bimetallic nanoparticles via the seed-mediated growth in the presence of reducing agent, while employing the low-dose scanning transmission electron microscopy imaging with the fluid cell in situ. Use of the continuous flow in situ fluid cell platform allows for delivery of reagent solutions and generation of near-native reaction environment in the reaction chamber,more » and permits direct visualization of the early stages of formation of Au-Pd core-shell structures at low dose rate (0.1 e -/(Å 2s)) in the presence of ascorbic acid. No core-shell structures were detected in the absence of reducing agent at the electron dose of 32.6 e -/Å 2. While the core-shell structures formed in situ under the low-dose imaging closely resemble those obtained in solution synthesis, the reaction kinetics in the fluid cell is affected by the radiolysis of liquid reagents induced by electron beam, altering the rate-determining reaction steps. The enhanced reduction of Pd ions leads to initial rapid growth of the nascent Pd shell along the <111> direction at the Au interface, followed by a slower rearrangement of the outer Pd layer. The latter becomes the rate-determining step in the in situ reaction and appears to follow the oriented attachment-like movement to yield a remodeled, compact and stable Au-Pd core-shell nanostructure. Our findings highlight the differences between the two reaction pathways and aid in understanding the mechanism of formation of the core-shell nanostructure in situ.« less

Modelling of Folding Patterns in Flat Membranes and Cylinders by Origami

NASA Astrophysics Data System (ADS)

Nojima, Taketoshi

This paper describes folding methods of thin flat sheets as well as cylindrical shells by modelling folding patterns through Japanese traditional Origami technique. New folding patterns have been devised in thin flat squared or circular membrane by modifying so called Miura-Ori in Japan (one node with 4 folding lines). Some folding patterns in cylindrical shells have newly been developed including spiral configurations. Devised foldable cylindrical shells were made by using polymer sheets, and it has been assured that they can be folded quite well. The devised models will make it possible to construct foldable/deployable space structures as well as to manufacture foldable industrial products and living goods, e. g., bottles for soft drinks.

The STAGS computer code

NASA Technical Reports Server (NTRS)

Almroth, B. O.; Brogan, F. A.

1978-01-01

Basic information about the computer code STAGS (Structural Analysis of General Shells) is presented to describe to potential users the scope of the code and the solution procedures that are incorporated. Primarily, STAGS is intended for analysis of shell structures, although it has been extended to more complex shell configurations through the inclusion of springs and beam elements. The formulation is based on a variational approach in combination with local two dimensional power series representations of the displacement components. The computer code includes options for analysis of linear or nonlinear static stress, stability, vibrations, and transient response. Material as well as geometric nonlinearities are included. A few examples of applications of the code are presented for further illustration of its scope.

An Enriched Shell Element for Delamination Simulation in Composite Laminates

NASA Technical Reports Server (NTRS)

McElroy, Mark

2015-01-01

A formulation is presented for an enriched shell finite element capable of delamination simulation in composite laminates. The element uses an adaptive splitting approach for damage characterization that allows for straightforward low-fidelity model creation and a numerically efficient solution. The Floating Node Method is used in conjunction with the Virtual Crack Closure Technique to predict delamination growth and represent it discretely at an arbitrary ply interface. The enriched element is verified for Mode I delamination simulation using numerical benchmark data. After determining important mesh configuration guidelines for the vicinity of the delamination front in the model, a good correlation was found between the enriched shell element model results and the benchmark data set.

Projected shell model study of odd-odd f-p-g shell proton-rich nuclei

NASA Astrophysics Data System (ADS)

Palit, R.; Sheikh, J. A.; Sun, Y.; Jain, H. C.

2003-01-01

A systematic study of two-quasiparticle bands of the proton-rich odd-odd nuclei in the mass A˜70 80 region is performed using the projected shell model approach. The study includes Br, Rb, and Y isotopes with N=Z+2 and Z+4. We describe the energy spectra and electromagnetic transition strengths in terms of the configuration mixing of the angular-momentum projected multi-quasiparticle states. Signature splitting and signature inversion in the rotational bands are discussed and are shown to be well described. A preliminary study of the odd-odd N=Z nucleus 74Rb, using the concept of spontaneous symmetry breaking is also presented.

Plasmonic Heterodimers with Binding Site-Dependent Hot Spot for Surface-Enhanced Raman Scattering.

PubMed

Tian, Yuanyuan; Shuai, Zhenhua; Shen, Jingjing; Zhang, Lei; Chen, Shufen; Song, Chunyuan; Zhao, Baomin; Fan, Quli; Wang, Lianhui

2018-06-01

A novel plasmonic heterodimer nanostructure with a controllable self-assembled hot spot is fabricated by the conjugation of individual Au@Ag core-shell nanocubes (Au@Ag NCs) and varisized gold nanospheres (GNSs) via the biotin-streptavidin interaction from the ensemble to the single-assembly level. Due to their featured configurations, three types of heterogeneous nanostructures referred to as Vertice, Vicinity, and Middle are proposed and a single hot spot forms between the nanocube and nanosphere, which exhibits distinct diversity in surface plasmon resonance effect. Herein, the calculated surface-enhanced Raman scattering enhancement factors of the three types of heterodimers show a narrow distribution and can be tuned in orders of magnitude by controlling the size of GNSs onto individual Au@Ag NCs. Particularly, the Vertice heterodimer with unique configuration can provide extraordinary enhancement of the electric field for the single hot spot region due to the collaborative interaction of lightning rod effect and interparticle plasmon coupling effect. This established relationship between the architecture and the corresponding optical properties of the heterodimers provides the basis for creating controllable platforms which can be exploited in the applications of plasmonic devices, electronics, and biodetection. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A high temperature ceramic heat exchanger element for a solar thermal receiver

NASA Technical Reports Server (NTRS)

Strumpf, H. J.; Kotchick, D. M.; Coombs, M. G.

1982-01-01

The development of a high-temperature ceramic heat exchanger element to be integrated into a solar receiver producing heated air was studied. A number of conceptual designs were developed for heat exchanger elements of differing configuration. These were evaluated with respect to thermal performance, pressure drop, structural integrity, and fabricability. The final design selection identified a finned ceramic shell as the most favorable concept. The shell is surrounded by a larger metallic shell. The flanges of the two shells are sealed to provide a leak-tight pressure vessel. The ceramic shell is to be fabricated by a innovative combination of slip casting the receiver walls and precision casting the heat transfer finned plates. The fins are bonded to the shell during firing. The unit is sized to produce 2150 F air at 2.7 atm pressure, with a pressure drop of about 2 percent of the inlet pressure. This size is compatible with a solar collector providing a receiver input of 85 kw(th). Fabrication of a one-half scale demonstrator ceramic receiver was completed.

Role of angular momentum and cosmic censorship in (2+1)-dimensional rotating shell collapse

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

Mann, Robert B.; Oh, John J.; Park, Mu-In

2009-03-15

We study the gravitational collapse problem of rotating shells in three-dimensional Einstein gravity with and without a cosmological constant. Taking the exterior and interior metrics to be those of stationary metrics with asymptotically constant curvature, we solve the equations of motion for the shells from the Darmois-Israel junction conditions in the corotating frame. We study various collapse scenarios with arbitrary angular momentum for a variety of geometric configurations, including anti-de Sitter, de Sitter, and flat spaces. We find that the collapsing shells can form a BTZ black hole, a three-dimensional Kerr-dS spacetime, and an horizonless geometry of point masses undermore » certain initial conditions. For pressureless dust shells, the curvature singularity is not formed due to the angular momentum barrier near the origin. However when the shell pressure is nonvanishing, we find that for all types of shells with polytropic-type equations of state (including the perfect fluid and the generalized Chaplygin gas), collapse to a naked singularity is possible under generic initial conditions. We conclude that in three dimensions angular momentum does not in general guard against violation of cosmic censorship.« less

Structural Basis for Near Unity Quantum Yield Core/Shell Nanostructures

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

McBride, James; Treadway, Joe; Pennycook, Stephen J

2006-01-01

Aberration-corrected Z-contrast scanning transmission electron microscopy of core/shell nanocrystals shows clear correlations between structure and quantum efficiency. Uniform shell coverage is obtained only for a graded CdS/ZnS shell material and is found to be critical to achieving near 100% quantum yield. The sublattice sensitivity of the images confirms that preferential growth takes place on the anion-terminated surfaces. This explains the three-dimensional "nanobullet" shape observed in the case of core/shell nanorods.

Electrochemical Properties of Boron-Doped Fullerene Derivatives for Lithium-Ion Battery Applications.

PubMed

Sood, Parveen; Kim, Ki Chul; Jang, Seung Soon

2018-03-19

The high electron affinity of fullerene C 60 coupled with the rich chemistry of carbon makes it a promising material for cathode applications in lithium-ion batteries. Since boron has one electron less than carbon, the presence of boron on C 60 cages is expected to generate electron deficiency in C 60 , and thereby to enhance its electron affinity. By using density functional theory (DFT), we studied the redox potentials and electronic properties of C 60 and C 59 B. We have found that doping C 60 with one boron atom results in a substantial increase in redox potential from 2.462 V to 3.709 V, which was attributed to the formation of an open shell system. We also investigated the redox and electronic properties of C 59 B functionalized with various redox-active oxygen containing functional groups (OCFGs). For the combination of functionalization with OCFGs and boron doping, it is found that the enhancement of redox potential is reduced, which is mainly attributed to the open shell structure being changed to a closed-shell one. Nevertheless, the redox potentials are still higher than that of pristine C 60 . From the observation that the lowest unoccupied molecular orbital of closed-shell OCFG- functionalized C 59 B is correlated well with the redox potential, it was confirmed that the spin state is crucial to be considered to understand the relationship between electronic structure and redox properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-27

... Enteritidis in Shell Eggs During Production--Recordkeeping and Registration Provisions AGENCY: Food and Drug... registration requirements for shell egg producers. DATES: Submit either electronic or written comments on the... appropriate, and other forms of information technology. Prevention of Salmonella Enteritidis in Shell Eggs...

Building Atoms Shell by Shell.

ERIC Educational Resources Information Center

Sussman, Beverly

1993-01-01

Describes an atom-building activity where students construct three-dimensional models of atoms using a styrofoam ball as the nucleus and pom-poms, gum drops, minimarshmallows, or other small items of two different colors to represent protons and neutrons attached. Rings of various sizes with pom-poms attached represent electron shells and…

Synthesis of parallel and antiparallel core-shell triangular nanoparticles

NASA Astrophysics Data System (ADS)

Bhattacharjee, Gourab; Satpati, Biswarup

2018-04-01

Core-shell triangular nanoparticles were synthesized by seed mediated growth. Using triangular gold (Au) nanoparticle as template, we have grown silver (Ag) shellto get core-shell nanoparticle. Here by changing the chemistry we have grown two types of core-shell structures where core and shell is having same symmetry and also having opposite symmetry. Both core and core-shell nanoparticles were characterized using transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDX) to know the crystal structure and composition of these synthesized core-shell nanoparticles. From diffraction pattern analysis and energy filtered TEM (EFTEM) we have confirmed the crystal facet in core is responsible for such two dimensional growth of core-shell nanostructures.

Ultrafast Molecular Three-Electron Auger Decay.

PubMed

Feifel, Raimund; Eland, John H D; Squibb, Richard J; Mucke, Melanie; Zagorodskikh, Sergey; Linusson, Per; Tarantelli, Francesco; Kolorenč, Přemysl; Averbukh, Vitali

2016-02-19

Three-electron Auger decay is an exotic and elusive process, in which two outer-shell electrons simultaneously refill an inner-shell double vacancy with emission of a single Auger electron. Such transitions are forbidden by the many-electron selection rules, normally making their decay lifetimes orders of magnitude longer than the few-femtosecond lifetimes of normal (two-electron) Auger decay. Here we present theoretical predictions and direct experimental evidence for a few-femtosecond three-electron Auger decay of a double inner-valence-hole state in CH_{3}F. Our analysis shows that in contrast to double core holes, double inner-valence vacancies in molecules can decay exclusively by this ultrafast three-electron Auger process, and we predict that this phenomenon occurs widely.

Projected Shell Model Description of Positive Parity Band of 130Pr Nucleus

NASA Astrophysics Data System (ADS)

Singh, Suram; Kumar, Amit; Singh, Dhanvir; Sharma, Chetan; Bharti, Arun; Bhat, G. H.; Sheikh, J. A.

2018-02-01

Theoretical investigation of positive parity yrast band of odd-odd 130Pr nucleus is performed by applying the projected shell model. The present study is undertaken to investigate and verify the very recently observed side band in 130Pr theoretically in terms of quasi-particle (qp) configuration. From the analysis of band diagram, the yrast as well as side band are found to arise from two-qp configuration πh 11/2 ⊗ νh 11/2. The present calculations are viewed to have qualitatively reproduced the known experimental data for yrast states, transition energies, and B( M1) / B( E2) ratios of this nucleus. The recently observed positive parity side band is also reproduced by the present calculations. The energy states of the side band are predicted up to spin 25+, which is far above the known experimental spin of 18+ and this could serve as a motivational factor for future experiments. In addition, the reduced transition probability B( E2) for interband transitions has also been calculated for the first time in projected shell model, which would serve as an encouragement for other research groups in the future.

Thermo-mechanical analysis of an internal cooling system with various configurations of a combustion liner after shell

NASA Astrophysics Data System (ADS)

Moon, Hokyu; Kim, Kyung Min; Park, Jun Su; Kim, Beom Seok; Cho, Hyung Hee

2015-12-01

The after-shell section, which is part of the gas turbine combustion liner, is exposed to the hottest combustion gas. Various cooling schemes have been applied to protect against severe thermal load. However, there is a significant discrepancy in the thermal expansion with large temperature differences, resulting in thermo-mechanical crack formation. In this study, to reduce combustion liner damage, thermo-mechanical analysis was conducted on three after-shell section configurations: inline-discrete divider wall, staggered divider wall, and swirler wall arrays. These array components are well-known heat-transfer enhancement structures in the duct. In the numerical analyses, the heat transfer characteristics, temperature and thermo-mechanical stress distribution were evaluated using finite volume method and finite element method commercial codes. As a result, we demonstrated that the temperature and the thermo-mechanical stress distribution were readily dependent on the structural array for cooling effectiveness and structural support in each modified cooling system. Compared with the reference model, the swirler wall array was most effective in diminishing the thermo-mechanical stress concentration, especially on the inner ring that is vulnerable to crack formation.

Shell model description of heavy nuclei and abnormal collective motions

NASA Astrophysics Data System (ADS)

Qi, Chong

2018-05-01

In this contribution I present systematic calculations on the spectroscopy and electromagnetic transition properties of intermediate-mass and heavy nuclei around 100Sn and 208Pb. We employed the large-scale configuration interaction shell model approach with realistic interactions. Those nuclei are the longest isotopic chains that can be studied by the nuclear shell model. I will show that the yrast spectra of Te isotopes show a vibrational-like equally spaced pattern but the few known E2 transitions show rotational-like behaviour. These kinds of abnormal collective behaviors cannot be reproduced by standard collective models and provide excellent background to study the competition of single-particle and various collective degrees of freedom. Moreover, the calculated B(E2) values for neutron-deficient and heavier Te isotopes show contrasting different behaviours along the yrast line, which may be related to the enhanced neutron-proton correlation when approaching N=50. The deviations between theory and experiment concerning the energies and E2 transition properties of low-lying 0+ and 2+ excited states and isomeric states in those nuclei may provide a constraint on our understanding of nuclear deformation and intruder configuration in that region.

Application of Direct Current Atmospheric Pressure Glow Microdischarge Generated in Contact with a Flowing Liquid Solution for Synthesis of Au-Ag Core-Shell Nanoparticles

PubMed Central

Dzimitrowicz, Anna; Jamroz, Piotr; Nyk, Marcin; Pohl, Pawel

2016-01-01

A direct current atmospheric pressure glow microdischarge (dc-μAPGD) generated between an Ar nozzle microjet and a flowing liquid was applied to produce Au-Ag core-shell nanoparticles (Au@AgCSNPs) in a continuous flow system. Firstly, operating dc-μAPGD with the flowing solution of the Au(III) ions as the cathode, the Au nanoparticles (AuNPs) core was produced. Next, to produce the core-shell nanostructures, the collected AuNPs solution was immediately mixed with an AgNO3 solution and passed through the system with the reversed polarity to fabricate the Ag nanoshell on the AuNPs core. The formation of Au@AgCSNPs was confirmed using ultraviolet-visible (UV-Vis) absorbance spectrophotometry, transmission electron microscopy (TEM), and energy-dispersive X-ray spectroscopy (EDS). Three localized surface plasmon resonance absorption bands with wavelengths centered at 372, 546, and 675 nm were observed in the UV-Vis spectrum of Au@AgCSNPs, confirming the reduction of both the Au(III) and Ag(I) ions. The right configuration of metals in Au@AgCSNPs was evidenced by TEM. The Au core diameter was 10.2 ± 2.0 nm, while the thickness of the Ag nanoshell was 5.8 ± 1.8 nm. The elemental composition of the bimetallic nanoparticles was also confirmed by EDS. It is possible to obtain 90 mL of a solution containing Au@AgCSNPs per hour using the applied microdischarge system. PMID:28773393

Inner-shell excitation and ionic fragmentation of molecules

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

Hitchcock, A.P.; Tyliszczak, T.; Cavell, R.G.

1997-04-01

Inner-shell excitation and associated decay spectroscopies are site specific probes of electronic and geometrical structure and photoionization dynamics. X-ray absorption probes the geometric and electronic structure, while time-of-flight mass spectrometry with multi-coincidence detection provides information on the photofragmentation dynamics of the initially produced inner-shell state. Auger decay of inner-shell excited and ionised states is an efficient source of multiply charged ions. The charge separation and fragmentation of these species, studied by photoelectron-photoion-photoion coincidence (also called charge separation mass spectrometry) gives insights into bonding and electronic structure. In molecules, the dependence of the fragmentation process on the X-ray energy can revealmore » cases of site and/or state selective fragmentation. At the ALS the authors have examined the soft X-ray spectroscopy and ionic fragmentation of a number of molecules, including carboranes, silylenes, phosphorus halides, SF{sub 6} and CO{sub 2}. Their work is illustrated using results from the carborane and PF{sub 3} studies.« less

Alloy and heterostructure architectures as promising tools for controlling electronic properties of semiconductor quantum dots

NASA Astrophysics Data System (ADS)

Vaxenburg, Roman; Lifshitz, Efrat

2012-02-01

Tunability of energy levels and wavefunctions of carriers in colloidal quantum dots (CQDs) has a marked effect on numerous physical aspects, such as Coulomb interactions and charge separation, which in turn has a direct impact on the functioning of CQD-based opto-electronic devices. The electronic properties of CQDs are conventionally controlled by variation of their size. Here we demonstrate a theoretical approach to engineer the electronic properties of IV-VI CQDs by introducing an alloy composition in core and core/shell heterostructures, having the general chemical formula PbSexS1-x/PbSeyS1-y (0 ≤ x ≤ 1, 0 ≤ y ≤ 1), while maintaining a constant size. The theoretical model considered an effective mass anisotropy and smooth potential step at the core/shell interface. The model revealed the influence induced by variation of chemical composition and core-to-shell division on the band-gap energy, remote states’ density, internal charge separation, electron-hole Coulomb interaction, and optical transition oscillator strength.

Strongly screening corrections to antineutrino energy loss by β --decay of nuclides 53Fe, 54Fe, 55Fe, and 56Fe in supernova

NASA Astrophysics Data System (ADS)

Liu, Jing-Jing; Liu, Dong-Mei

2018-06-01

Based on the p-f shell-model, we discuss and calculate β--decay half-lives of neutron-rich nuclei, with a consideration of shell and pair effects, the decay energy, and the nucleon numbers. According to the linear response theory model, we study the effect of electron screening on the electron energy, beta-decay threshold energy, and the antineutrino energy loss rate by β--decay of some iron isotopes. We find that the electron screening antineutrino energy loss rates increase by about two orders of magnitude due to the shell effects and the pairing effect. Beta-decay rates with Q-value corrections due to strong electron screening are higher than those without the Q-value corrections by more than two orders of magnitude. Our conclusions may be helpful for the research on numerical simulations of the cooling of stars.

Theoretical and experimental design studies for the Atmospheric General Circulation Experiment

NASA Technical Reports Server (NTRS)

Fowlis, W. W.; Hathaway, D. H.; Miller, T. L.; Roberts, G. O.; Kopecky, K. J.

1985-01-01

The major criterion for the Atmospheric General Circulation Experiment (AGCE) design is that it be possible to realize strong baroclinic instability in the spherical configuration chosen. A configuration was selected in which a hemispherical shell of fluid is subjected to latitudinal temperature gradients on its spherical boundaries and the latitudinal boundaries are insulators. Work in the laboratory with a cylindrical version of this configuration revealed more instabilities than baroclinic instability. Since researchers fully expect these additional instabilities to appear in the spherical configuration also, they decided to continue the laboratory cylindrical annulus studies. Four flow regimes were identified: an axisymmetric Hadley circulation, boundary layer convection, baroclinic waves and deep thermal convection. Regime diagrams were prepared.

Atomic Data for the K-vacancy States of Fe XXIV

NASA Technical Reports Server (NTRS)

Bautista, M. A.; Mendoza, C.; Kallman, T. R.; Palmeri, P.

2003-01-01

As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line wavelengths, radiative and Auger rates; (ii) inner-shell electron impact excitation rates and (iii) fine structure inner-shell photoionization cross sections. The calculations of energy levels and radiative and Auger rates have involved a detailed study of orbital representations, core relaxation, configuration interaction, relativistic corrections, cancellation effects and semi-empirical corrections. It is shown that a formal treatment of the Breit interaction is essential to render the important magnetic correlations that take part in the decay pathways of this ion. As a result, the accuracy of the present A-values is firmly ranked at better than 10% while that of the Auger rates at only 15%. The calculations of collisional excitation and photoionization cross sections take into account the effects of radiation and spectator Auger dampings. In the former, these effects cause significant attenuation of resonances leading to a good agreement with a simpler method where resonances are excluded. In the latter, resonances converging to the K threshold display symmetric profiles of constant width that causes edge smearing.

Nucleon localization and fragment formation in nuclear fission

DOE PAGES

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

2016-12-27

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« less

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

Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.

An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic densities, the nucleon localization function has been shown to be an excellent indicator of shell effects and cluster correlations. In this work, using the spatial nucleon localization measure, we investigated the emergence of fragments in fissioning heavy nuclei using the self-consistent energy density functional method with a quantified energy density functional optimized for fission studies. We studied the particle densities and spatial nucleonmore » localization distributions along the fission pathways of 264Fm, 232Th, and 240Pu. We demonstrated that the fission fragments were formed fairly early in the evolution, well before scission. To illustrate the usefulness of the localization measure, we showed how the hyperdeformed state of 232Th could be understood in terms of a quasimolecular state made of 132Sn and 100Zr fragments. Compared to nucleonic distributions, the nucleon localization function more effectively quantifies nucleonic clustering: its characteristic oscillating pattern, traced back to shell effects, is a clear fingerprint of cluster/fragment configurations. This is of particular interest for studies of fragment formation and fragment identification in fissioning nuclei.« less

Atomic Data for the K-Vacancy States of Fe XXIV

NASA Technical Reports Server (NTRS)

Bautista, M. A.; Mendoza, C.; Kallman, T. R.; Palmeri, P.

2002-01-01

As part of a project to compute improved atomic data for the spectral modeling of iron K lines, we report extensive calculations and comparisons of atomic data for K-vacancy states in Fe XXIV. The data sets include: (i) energy levels, line wavelengths, radiative and Auger rates; (ii) inner-shell electron impact excitation rates and (iii) fine structure inner-shell photoionization cross sections. The calculations of energy levels and radiative and Auger rates have involved a detailed study of orbital representations, core relaxation, configuration interaction, relativistic corrections, cancellation effects and semi-empirical corrections. It is shown that a formal treatment of the Breit interaction is essential to render the important magnetic correlations that take part in the decay pathways of this ion. As a result, the accuracy of the present A-values is firmly ranked at better than 10% while that of the Auger rates at only 15%. The calculations of collisional excitation and photoionization cross sections take into account the effects of radiation and spectator Auger dampings. In the former, these effects cause significant attenuation of resonances leading to a good agreement with a simpler method where resonances are excluded. In the latter, resonances converging to the K threshold display symmetric profiles of constant width that causes edge smearing.

Characterization of the multilayered shell of a limpet, Lottia kogamogai (Mollusca: Patellogastropoda), using SEM-EBSD and FIB-TEM techniques.

PubMed

Suzuki, Michio; Kameda, Jun; Sasaki, Takenori; Saruwatari, Kazuko; Nagasawa, Hiromichi; Kogure, Toshihiro

2010-08-01

The microstructure and its crystallographic aspect of the shell of a limpet, Lottiakogamogai, have been investigated, as the first step to clarify the mechanism of shell formation in limpet. The shell consists of five distinct layers stacked along the shell thickness direction. Transmission electron microscopy (TEM) with the focused ion beam (FIB) sample preparation technique was primarily adopted, as well as scanning electron microscopy (SEM) with electron back-scattered diffraction (EBSD). The five layers were termed as M+3, M+2, M+1, M, M-1 from the outside to the inside in previous works, where M means myostracum. The outmost M+3 layer consists of calcite with a "mosaic" structure; granular submicron sub-grains with small-angle grain boundaries often accompanying dislocation arrays. M+2 layer consists of flat prismatic aragonite crystals with a leaf-like cross section, stacked obliquely to the shell surface. It looks that the prismatic crystals are surrounded by organic sheets, forming a compartment structure. M+1 and M-1 layers adopt a crossed lamellar structure consisting of aragonite flat prisms with rectangular cross section. M layer has a prismatic structure of aragonite perpendicular to the shell surface and with irregular shaped cross sections. Distinct organic sheets were not observed between the crystals in M+1, M and M-1 layers. The {110} twins are common in all aragonite M+2, M+1, M and M-1 layers, with the twin boundaries parallel to the prisms. These results for the microstructure of each layer should be considered in the discussion of the formation mechanism of the limpet shell structure. Copyright 2010 Elsevier Inc. All rights reserved.

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

Wang Shumin; Tian Hongwei; Pei Yanhui

A novel hedgehog-like core/shell structure, consisting of a high density of vertically aligned graphene sheets and a thin graphene shell/a copper core (VGs-GS/CC), has been synthesized via a simple one-step synthesis route using radio-frequency plasma-enhanced chemical vapor deposition (RF-PECVD). Scanning and transmission electron microscopy investigations show that the morphology of this core/shell material could be controlled by deposition time. For a short deposition time, only multilayer graphene shell tightly surrounds the copper particle, while as the deposition time is relative long, graphene sheets extend from the surface of GS/CC. The GS can protect CC particles from oxidation. The growth mechanismmore » for the obtained GS/CC and VGs-GS/CC has been revealed. Compared to VGs, VGs-GS/CC material exhibits a better electron field emission property. This investigation opens a possibility for designing a core/shell structure of different carbon-metal hybrid materials for a wide variety of practical applications. - Graphical abstract: With increasing deposition time, graphene sheets extend from the surface of GS/CC, causing the multilayer graphene encapsulated copper to be converted into vertically aligned graphene sheets-graphene shell/copper core structure. Highlights: Black-Right-Pointing-Pointer A novel hedgehog-like core/shell structure has been synthesized. Black-Right-Pointing-Pointer The structure consists of vertical graphene sheets-graphene shell and copper core. Black-Right-Pointing-Pointer The morphology of VGs-GS/CC can be controlled by choosing a proper deposition time. Black-Right-Pointing-Pointer With increasing deposition time, graphene sheets extend from the surface of GS/CC. Black-Right-Pointing-Pointer VGs-GS/CC exhibits a better electron field emission property as compared with VGs.« less

Modeling the gain of inner-shell X-ray laser transitions in neon, argon, and copper driven by X-ray free electron laser radiation using photo-ionization and photo-excitation processes

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

Nilsen, Joseph

2015-12-16

Using an X-ray free electron laser (XFEL) at 960 eV to photo-ionize the 1s electron in neutral neon followed by lasing on the 2p-1s transition in singly-ionized neon, an inner-shell X-ray laser was demonstrated at 849 eV in singly-ionized neon gas several years ago. It took decades to demonstrate this scheme, because it required a very strong X-ray source that could photo-ionize the 1s (K shell) electron in neon on a timescale comparable to the intrinsic Auger lifetime in neon of 2 fs. In this paper, we model the neon inner shell X-ray laser under similar conditions to those usedmore » in the XFEL experiments at the SLAC Linac Coherent Light Source (LCLS), and show how we can improve the efficiency of the neon laser and reduce the drive requirements by tuning the XFEL to the 1s-3p transition in neutral neon in order to create gain on the 2p-1s line in neutral neon. We also show how the XFEL could be used to photo-ionize L-shell electrons to drive gain on n = 3–2 transitions in singly-ionized Ar and Cu plasmas. Furthermore, these bright, coherent, and monochromatic X-ray lasers may prove very useful for doing high-resolution spectroscopy and for studying non-linear process in the X-ray regime.« less

Dependence of weak interaction rates on the nuclear composition during stellar core collapse

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Nagakura, Hiroki; Sumiyoshi, Kohsuke; Kato, Chinami; Yamada, Shoichi

2017-02-01

We investigate the influences of the nuclear composition on the weak interaction rates of heavy nuclei during the core collapse of massive stars. The nuclear abundances in nuclear statistical equilibrium (NSE) are calculated by some equation of state (EOS) models including in-medium effects on nuclear masses. We systematically examine the sensitivities of electron capture and neutrino-nucleus scattering on heavy nuclei to the nuclear shell effects and the single-nucleus approximation. We find that the washout of the shell effect at high temperatures brings significant change to weak rates by smoothing the nuclear abundance distribution: the electron capture rate decreases by ˜20 % in the early phase and increases by ˜40 % in the late phase at most, while the cross section for neutrino-nucleus scattering is reduced by ˜15 % . This is because the open-shell nuclei become abundant instead of those with closed neutron shells as the shell effects disappear. We also find that the single-nucleus description based on the average values leads to underestimations of weak rates. Electron captures and neutrino coherent scattering on heavy nuclei are reduced by ˜80 % in the early phase and by ˜5 % in the late phase, respectively. These results indicate that NSE like EOS accounting for shell washout is indispensable for the reliable estimation of weak interaction rates in simulations of core-collapse supernovae.

Understanding Bright 13 keV Kr K-shell X-ray Sources at the NIF

NASA Astrophysics Data System (ADS)

May, M. J.; Colvin, J. D.; Kemp, G. E.; Fournier, K. B.; Scott, H.; Patel, M.; Barrios, Widmann; Widmann, K.

2015-11-01

High x-ray conversion efficiency (CE) K-shell Kr sources are being investigated for High Energy Density experiments. These sources are 4.1 mm in diameter 4.4 mm tall hollow epoxy tubes having a 40 μm thick wall holding either 1.2 or 1.5 atm of Kr gas. The CE of K-shell Kr is dependent upon the peak electron temperature in the radiating plasma. In the NIF experiments, the available energy heats the source to Te = 6-7 keV, well below the temperature of Te ~25 keV needed to optimize the Kr CE. The CE is a steep function of the peak electron temperature. A spatially averaged electron temperature can be estimated from measured He(α) and Ly(α) line ratios. Some disagreement has been observed in the simulated and measured line ratios for some of these K-shell sources. Disagreements have been observed between the simulated and measured line ratios for some of these K-shell sources. To help understand this issue, Kr gas pipes have been shot with 3 ω light at ?750 kJ at ~210, ~140 TW and ~120 TW power levels with 3.7, 5.2 and 6.7 ns pulses, respectively. The power and pulse length scaling of the measured CE and K-shell line ratios and their comparison to simulations will be discussed. This work was performed under the auspic

Biomineral shell formation under ocean acidification: a shift from order to chaos.

PubMed

Fitzer, Susan C; Chung, Peter; Maccherozzi, Francesco; Dhesi, Sarnjeet S; Kamenos, Nicholas A; Phoenix, Vernon R; Cusack, Maggie

2016-02-15

Biomineral production in marine organisms employs transient phases of amorphous calcium carbonate (ACC) in the construction of crystalline shells. Increasing seawater pCO2 leads to ocean acidification (OA) with a reduction in oceanic carbonate concentration which could have a negative impact on shell formation and therefore survival. We demonstrate significant changes in the hydrated and dehydrated forms of ACC in the aragonite and calcite layers of Mytilus edulis shells cultured under acidification conditions (1000 μatm pCO2) compared to present day conditions (380 μatm pCO2). In OA conditions, Mytilus edulis has more ACC at crystalisation sites. Here, we use the high-spatial resolution of synchrotron X-ray Photo Emission Electron Microscopy (XPEEM) combined with X-ray Absorption Spectroscopy (XAS) to investigate the influence of OA on the ACC formation in the shells of adult Mytilus edulis. Electron Backscatter Diffraction (EBSD) confirms that OA reduces crystallographic control of shell formation. The results demonstrate that OA induces more ACC formation and less crystallographic control in mussels suggesting that ACC is used as a repair mechanism to combat shell damage under OA. However, the resultant reduced crystallographic control in mussels raises concerns for shell protective function under predation and changing environments.

Biomineral shell formation under ocean acidification: a shift from order to chaos

PubMed Central

Fitzer, Susan C.; Chung, Peter; Maccherozzi, Francesco; Dhesi, Sarnjeet S.; Kamenos, Nicholas A.; Phoenix, Vernon R.; Cusack, Maggie

2016-01-01

Biomineral production in marine organisms employs transient phases of amorphous calcium carbonate (ACC) in the construction of crystalline shells. Increasing seawater pCO2 leads to ocean acidification (OA) with a reduction in oceanic carbonate concentration which could have a negative impact on shell formation and therefore survival. We demonstrate significant changes in the hydrated and dehydrated forms of ACC in the aragonite and calcite layers of Mytilus edulis shells cultured under acidification conditions (1000 μatm pCO2) compared to present day conditions (380 μatm pCO2). In OA conditions, Mytilus edulis has more ACC at crystalisation sites. Here, we use the high-spatial resolution of synchrotron X-ray Photo Emission Electron Microscopy (XPEEM) combined with X-ray Absorption Spectroscopy (XAS) to investigate the influence of OA on the ACC formation in the shells of adult Mytilus edulis. Electron Backscatter Diffraction (EBSD) confirms that OA reduces crystallographic control of shell formation. The results demonstrate that OA induces more ACC formation and less crystallographic control in mussels suggesting that ACC is used as a repair mechanism to combat shell damage under OA. However, the resultant reduced crystallographic control in mussels raises concerns for shell protective function under predation and changing environments. PMID:26876022

Biomineral shell formation under ocean acidification: a shift from order to chaos

NASA Astrophysics Data System (ADS)

Fitzer, Susan C.; Chung, Peter; Maccherozzi, Francesco; Dhesi, Sarnjeet S.; Kamenos, Nicholas A.; Phoenix, Vernon R.; Cusack, Maggie

2016-02-01

Biomineral production in marine organisms employs transient phases of amorphous calcium carbonate (ACC) in the construction of crystalline shells. Increasing seawater pCO2 leads to ocean acidification (OA) with a reduction in oceanic carbonate concentration which could have a negative impact on shell formation and therefore survival. We demonstrate significant changes in the hydrated and dehydrated forms of ACC in the aragonite and calcite layers of Mytilus edulis shells cultured under acidification conditions (1000 μatm pCO2) compared to present day conditions (380 μatm pCO2). In OA conditions, Mytilus edulis has more ACC at crystalisation sites. Here, we use the high-spatial resolution of synchrotron X-ray Photo Emission Electron Microscopy (XPEEM) combined with X-ray Absorption Spectroscopy (XAS) to investigate the influence of OA on the ACC formation in the shells of adult Mytilus edulis. Electron Backscatter Diffraction (EBSD) confirms that OA reduces crystallographic control of shell formation. The results demonstrate that OA induces more ACC formation and less crystallographic control in mussels suggesting that ACC is used as a repair mechanism to combat shell damage under OA. However, the resultant reduced crystallographic control in mussels raises concerns for shell protective function under predation and changing environments.

Direct correlations of structural and optical properties of three-dimensional GaN/InGaN core/shell micro-light emitting diodes

NASA Astrophysics Data System (ADS)

Sadat Mohajerani, Matin; Müller, Marcus; Hartmann, Jana; Zhou, Hao; Wehmann, Hergo-H.; Veit, Peter; Bertram, Frank; Christen, Jürgen; Waag, Andreas

2016-05-01

Three-dimensional (3D) InGaN/GaN quantum-well (QW) core-shell light emitting diodes (LEDs) are a promising candidate for the future solid state lighting. In this contribution, we study direct correlations of structural and optical properties of the core-shell LEDs using highly spatially-resolved cathodoluminescence spectroscopy (CL) in combination with scanning electron microscopy (SEM) and scanning transmission electron microscopy (STEM). Temperature-dependent resonant photoluminescence (PL) spectroscopy has been performed to understand recombination mechanisms and to estimate the internal quantum efficiency (IQE).

A comparative study of a (0-3) connectivity type composite and core-shell structure of CoFe2O4 - BaTiO3 based on microstructure and magnetic property

NASA Astrophysics Data System (ADS)

Das, Avisek; Gorige, Venkataiah

2018-04-01

In this work CoFe2O4 (CFO)-BaTiO3 (BTO) composite and core-shell CFO-BTO have been prepared to investigate the effect of microstructure on the magnetic properties. Detailed microstructure analysis has been carried out using X-ray diffraction, field emission scanning electron microscope and transmission electron microscope. Although uniform distribution of CFO is found in BTO matrix for the composite sample, magnetization and coercivity values are more enhanced in core-shell CFO-BTO.

Radiative Properties of Carriers in Cdse-Cds Core-Shell Heterostructured Nanocrystals of Various Geometries

NASA Astrophysics Data System (ADS)

Zhou, S.; Dong, L.; Popov, S.; Friberg, A. T.

2013-07-01

We report a model on core-shell heterostructured nanocrystals with CdSe as the core and CdS as the shell. The model is based on one-band Schrödinger equation. Three different geometries, nanodot, nanorod, and nanobone, are implemented. The carrier localization regimes with these structures are simulated, compared, and analyzed. Based on the electron and hole wave functions, the carrier overlap integral that has a great impact on stimulated emission is further investigated numerically by a novel approach. Furthermore, the relation between the nanocrystal size and electron-hole recombination energy is also examined.

Structural and Magnetic Response in Bimetallic Core/Shell Magnetic Nanoparticles

PubMed Central

Nairan, Adeela; Khan, Usman; Iqbal, Munawar; Khan, Maaz; Javed, Khalid; Riaz, Saira; Naseem, Shahzad; Han, Xiufeng

2016-01-01

Bimagnetic monodisperse CoFe2O4/Fe3O4 core/shell nanoparticles have been prepared by solution evaporation route. To demonstrate preferential coating of iron oxide onto the surface of ferrite nanoparticles X-ray diffraction (XRD), High resolution transmission electron microscope (HR-TEM) and Raman spectroscopy have been performed. XRD analysis using Rietveld refinement technique confirms single phase nanoparticles with average seed size of about 18 nm and thickness of shell is 3 nm, which corroborates with transmission electron microscopy (TEM) analysis. Low temperature magnetic hysteresis loops showed interesting behavior. We have observed large coercivity 15.8 kOe at T = 5 K, whereas maximum saturation magnetization (125 emu/g) is attained at T = 100 K for CoFe2O4/Fe3O4 core/shell nanoparticles. Saturation magnetization decreases due to structural distortions at the surface of shell below 100 K. Zero field cooled (ZFC) and Field cooled (FC) plots show that synthesized nanoparticles are ferromagnetic till room temperature and it has been noticed that core/shell sample possess high blocking temperature than Cobalt Ferrite. Results indicate that presence of iron oxide shell significantly increases magnetic parameters as compared to the simple cobalt ferrite. PMID:28335200

M-shell electron capture and direct ionization of gold by 25-MeV carbon and 32-MeV oxygen ions

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

Andrews, M.C.; McDaniel, F.D.; Duggan, J.L.

1984-01-01

M-shell x-ray production cross sections have been measured for thin solid targets of Au for 25 MeV /sup 12/C/sup q+/ (q = 4, 5, 6) and for 32 MeV /sup 16/O/sup q+/ (q = 5, 7, 8). The microscopic cross sections were determined from measurements made with targets ranging in thickness from 0.5 to 100 ..mu..g/cm/sup 2/. For projectiles with one or two K-shell vacancies, the M-shell x-ray production cross sections are found to be enhanced over those by projectiles without a K-shell vacancy. The sum of direct ionization to the continuum (DI) and electron capture (EC) to the L,more » M, N ... shells and EC to the K-shell of the projectile have been extracted from the data. The results are compared to the predictions of first Born theories i.e. PWBA for DI and OBK of Nikolaev for EC and the ECPSSR approach that accounts for energy loss, Coulomb deflection and relativistic effects in the perturbed stationary state theory. 25 references, 3 figures, 1 table.« less

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

Müller, Alfred; Bernhardt, Dietrich; Borovik, Alexander

Single, double, and triple photoionization of Ne + ions by single photons have been investigated at the synchrotron radiation source PETRA III in Hamburg, Germany. Absolute cross-sections were measured by employing the photon-ion merged-beams technique. Photon energies were between about 840 and 930 eV, covering the range from the lowest-energy resonances associated with the excitation of one single K-shell electron up to double excitations involving one K- and one L-shell electron, well beyond the K-shell ionization threshold. Also, photoionization of neutral Ne was investigated just below the K edge. The chosen photon energy bandwidths were between 32 and 500 meV,more » facilitating the determination of natural line widths. The uncertainty of the energy scale is estimated to be 0.2 eV. For comparison with existing theoretical calculations, astrophysically relevant photoabsorption cross-sections were inferred by summing the measured partial ionization channels. Discussion of the observed resonances in the different final ionization channels reveals the presence of complex Auger-decay mechanisms. The ejection of three electrons from the lowest K-shell-excited Ne + (1s2s 2p 6 2S 1/2) level, for example, requires cooperative interaction of at least four electrons.« less

Comparative study of inelastic squared form factors of the vibronic states of B 1Σu+ , C 1Πu , and E F 1Σg+ for molecular hydrogen: Inelastic x-ray and electron scattering

NASA Astrophysics Data System (ADS)

Xu, Long-Quan; Kang, Xu; Peng, Yi-Geng; Xu, Xin; Liu, Ya-Wei; Wu, Yong; Yang, Ke; Hiraoka, Nozomu; Tsuei, Ku-Ding; Wang, Jian-Guo; Zhu, Lin-Fan

2018-03-01

A joint experimental and theoretical investigation of the valence-shell excitations of hydrogen has been performed by the high-resolution inelastic x-ray scattering and electron scattering as well as the multireference single- and double-excitation configuration-interaction method. Momentum-transfer-dependent inelastic squared form factors for the vibronic series belonging to the B 1Σu+ ,C 1Πu , and E F 1Σg+ electronic states of molecular hydrogen have been derived from the inelastic x-ray scattering method at an impact photon energy around 10 keV, and the electron energy-loss spectra measured at an incident electron energy of 1500 eV. It is found that both the present and the previous calculations cannot satisfactorily reproduce the inelastic squared form-factor profiles for the higher vibronic transitions of the B 1Σu+ state of molecular hydrogen, which may be due to the electronic-vibrational coupling for the higher vibronic states. For the C 1Πu state and some vibronic excitations of E F 1Σg+ state, the present experimental results are in good agreement with the present and previous calculations, while the slight differences between the inelastic x-ray scattering and electron energy-loss spectroscopy results in the larger squared momentum-transfer region may be attributed to the increasing role of the higher-order Born terms in the electron-scattering process.

On the power output of some idealized source configurations with one or more characteristic dimensions

NASA Technical Reports Server (NTRS)

Levine, H.

1982-01-01

The calculation of power output from a (finite) linear array of equidistant point sources is investigated with allowance for a relative phase shift and particular focus on the circumstances of small/large individual source separation. A key role is played by the estimates found for a twin parameter definite integral that involves the Fejer kernel functions, where N denotes a (positive) integer; these results also permit a quantitative accounting of energy partition between the principal and secondary lobes of the array pattern. Continuously distributed sources along a finite line segment or an open ended circular cylindrical shell are considered, and estimates for the relatively lower output in the latter configuration are made explicit when the shell radius is small compared to the wave length. A systematic reduction of diverse integrals which characterize the energy output from specific line and strip sources is investigated.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

PubMed

Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

2016-08-18

Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

Neutron single-particle strengths at N = 40 , 42: Neutron knockout from Ni 68 , 70 ground and isomeric states

DOE PAGES

Recchia, F.; Weisshaar, D.; Gade, A.; ...

2016-11-28

The distribution of single-particle strength in 67,69Ni was characterized with one-neutron knockout reactions from intermediate-energy 68,70Ni secondary beams, selectively populating neutron-hole configurations at N = 39 and 41, respectively. The spectroscopic strengths deduced from the measured partial cross sections to the individual final states, as tagged by their γ-ray decays, is used to identify and quantify neutron configurations in the wave functions. While 69Ni compares well to shell-model predictions, the results for 67Ni challenge the validity of current effective shell-model Hamiltonians by revealing discrepancies that cannot be explained so far. Furthermore, these results suggest that our understanding of the low-lyingmore » states in the neutron-rich, semi-magic Ni isotopes may be incomplete and requires further investigation on both the experimental and theoretical sides.« less

Post-Detonation Energy Release from Tnt-Aluminum Explosives

NASA Astrophysics Data System (ADS)

Zhang, Fan; Anderson, John; Yoshinaka, Akio

2007-12-01

TNT and TNT-aluminum composites were experimentally studied in an air-filled 26 m3 chamber for charge masses ranging from 1.1 to 4 kg. Large aluminum mass fractions (35 to 50%wt.) and particle sizes (36 μm) were combined with TNT in two configurations, whereby the aluminum particles were uniformly mixed in cast TNT or arranged into a shell surrounding a cast TNT cylinder. The results show that improved performance is achieved for the shell configuration versus the mixed version during the early afterburning phase (10-40 ms), while both approach the same quasi-static explosion overpressure (QSP) after a long duration. The QSP ratios with respect to TNT in nitrogen are in good agreement with equilibrium predictions. Thus, the large aluminum mass fraction improves spatial mixing of hot fuels with oxidizing gases in the detonation products and chamber air, resulting in more efficient afterburning energy release.

Simulation study of 3-5 keV x-ray conversion efficiency from Ar K-shell vs. Ag L-shell targets on the National Ignition Facility laser

NASA Astrophysics Data System (ADS)

Kemp, G. E.; Colvin, J. D.; Fournier, K. B.; May, M. J.; Barrios, M. A.; Patel, M. V.; Scott, H. A.; Marinak, M. M.

2015-05-01

Tailored, high-flux, multi-keV x-ray sources are desirable for studying x-ray interactions with matter for various civilian, space and military applications. For this study, we focus on designing an efficient laser-driven non-local thermodynamic equilibrium 3-5 keV x-ray source from photon-energy-matched Ar K-shell and Ag L-shell targets at sub-critical densities (˜nc/10) to ensure supersonic, volumetric laser heating with minimal losses to kinetic energy, thermal x rays and laser-plasma instabilities. Using Hydra, a multi-dimensional, arbitrary Lagrangian-Eulerian, radiation-hydrodynamics code, we performed a parameter study by varying initial target density and laser parameters for each material using conditions readily achievable on the National Ignition Facility (NIF) laser. We employ a model, benchmarked against Kr data collected on the NIF, that uses flux-limited Lee-More thermal conductivity and multi-group implicit Monte-Carlo photonics with non-local thermodynamic equilibrium, detailed super-configuration accounting opacities from Cretin, an atomic-kinetics code. While the highest power laser configurations produced the largest x-ray yields, we report that the peak simulated laser to 3-5 keV x-ray conversion efficiencies of 17.7% and 36.4% for Ar and Ag, respectively, occurred at lower powers between ˜100-150 TW. For identical initial target densities and laser illumination, the Ag L-shell is observed to have ≳10× higher emissivity per ion per deposited laser energy than the Ar K-shell. Although such low-density Ag targets have not yet been demonstrated, simulations of targets fabricated using atomic layer deposition of Ag on silica aerogels (˜20% by atomic fraction) suggest similar performance to atomically pure metal foams and that either fabrication technique may be worth pursuing for an efficient 3-5 keV x-ray source on NIF.

The energy structure and decay channels of the 4p6-shell excited states in Sr

NASA Astrophysics Data System (ADS)

Kupliauskienė, A.; Kerevičius, G.; Borovik, V.; Shafranyosh, I.; Borovik, A.

2017-11-01

The ejected-electron spectra arising from the decay of the 4p{}5{{nln}}{\\prime }{l}{\\prime }{n}{\\prime\\prime }{l}{\\prime\\prime } autoionizing states in Sr atoms have been studied precisely at the incident-electron energies close to excitation and ionization thresholds of the 4{{{p}}}6 subshell. The excitation behaviors for 58 lines observed between 12 and 21 eV ejected-electron kinetic energy have been investigated. Also, the ab initio calculations of excitation energies, autoionization probabilities and electron-impact excitation cross sections of the states 4p{}5{{nln}}{\\prime }{l}{\\prime }{n}{\\prime\\prime }{l}{\\prime\\prime } (nl = 4d, 5s, 5p; {n}{\\prime }{l}{\\prime } = 4d, 5s, 5p; {n}{\\prime\\prime }{l}{\\prime\\prime } = 5s, 6s, 7s, 8s, 9s, 5p, 6p, 5d, 6d, 7d, 8d, 4f, 5g) have been performed by employing the large-scale configuration-interaction method in the basis of the solutions of Dirac-Fock-Slater equations. The obtained experimental and theoretical data have been used for the accurate identification of the 60 lines in ejected-electron spectra and the 68 lines observed earlier in photoabsorption spectra. The excitation and decay processes for 105 classified states in the 4p55s{}2{nl}, 4p54d{}2{nl} and 4p55s{{nln}}{\\prime }{l}{\\prime } configurations have been considered in detail. In particular, most of the states lying below the ionization threshold of the 4p6 subshell at 26.92 eV possess up to four decay channels with formation of Sr+ in 5s{}1/2, 4d{}3/{2,5/2} and 5p{}1/{2,3/2} states. Two-step autoionization and two-electron Auger transitions with formation of Sr2+ in the 4p6 {}1{{{S}}}0 ground state are the main decay paths for high-lying autoionizing states. The excitation threshold of the 4{{{p}}}6 subshell in Sr has been established at 20.98 ± 0.05 eV.

One-pot synthesis of iniferter-bound polystyrene core nanoparticles for the controlled grafting of multilayer shells

NASA Astrophysics Data System (ADS)

Marchyk, Nataliya; Maximilien, Jacqueline; Beyazit, Selim; Haupt, Karsten; Sum Bui, Bernadette Tse

2014-02-01

A novel approach using one-pot synthesis for the production of uniform, iniferter-bound polystyrene core nanoparticles of size 30-40 nm is described. Conventional oil-in-water emulsion polymerisation of styrene and divinylbenzene, combining a hybrid initiation system (thermal and UV), triggered sequentially, was employed to form the surface-bound thiocarbamate iniferters in situ. The iniferter cores were then used as seeds for re-initiating further polymerisation by UV irradiation to produce water-compatible core-shell nanoparticles. Grafting of various shell-types is demonstrated: linear polymers of poly(N-isopropylacrylamide) brushes, crosslinked polymers bearing different surface charges and molecularly imprinted polymers. The shell thickness was readily tuned by varying the monomers' concentration and polymerisation time. Our method is straightforward and in addition, gives access to the preparation of fluorescent seeds and the possibility of grafting nanosized multiple shells. The core-shell nanoparticles were fully characterised by dynamic light scattering, transmission electron microscopy, Fourier transform infrared spectroscopy and microelemental analysis.A novel approach using one-pot synthesis for the production of uniform, iniferter-bound polystyrene core nanoparticles of size 30-40 nm is described. Conventional oil-in-water emulsion polymerisation of styrene and divinylbenzene, combining a hybrid initiation system (thermal and UV), triggered sequentially, was employed to form the surface-bound thiocarbamate iniferters in situ. The iniferter cores were then used as seeds for re-initiating further polymerisation by UV irradiation to produce water-compatible core-shell nanoparticles. Grafting of various shell-types is demonstrated: linear polymers of poly(N-isopropylacrylamide) brushes, crosslinked polymers bearing different surface charges and molecularly imprinted polymers. The shell thickness was readily tuned by varying the monomers' concentration and polymerisation time. Our method is straightforward and in addition, gives access to the preparation of fluorescent seeds and the possibility of grafting nanosized multiple shells. The core-shell nanoparticles were fully characterised by dynamic light scattering, transmission electron microscopy, Fourier transform infrared spectroscopy and microelemental analysis. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr05295h

Electronic Structures and Optical Properties of α-Al2O3Nanowires

NASA Astrophysics Data System (ADS)

Wang, Zhiqiang; Li, Chunlei; Liu, Lijia; Sham, Tsun-Kong

2013-04-01

The electronic structure and optical properties of α-Al2O3 nanowires (NWs) have been investigated using X-ray absorption near-edge structures (XANES) and X-ray excited optical luminescence (XEOL). The XANES were recorded in total electron yield (TEY) and total fluorescence yield (TFY) across the K- and L3,2-edges of aluminium and the K-edge of oxygen. The results indicate that the NWs are of a core/shell structure with a single-crystalline core and an amorphous shell. The XEOL spectra of the NWs show an intense peak at 404 nm, which comes from the F centre located in the amorphous shell of the NWs. The implication of these findings and the sensitivity of XEOL for defect detection are discussed.

Diffraction data of core-shell nanoparticles from an X-ray free electron laser

DOE PAGES

Li, Xuanxuan; Chiu, Chun -Ya; Wang, Hsiang -Ju; ...

2017-04-11

X-ray free-electron lasers provide novel opportunities to conduct single particle analysis on nanoscale particles. Coherent diffractive imaging experiments were performed at the Linac Coherent Light Source (LCLS), SLAC National Laboratory, exposing single inorganic core-shell nanoparticles to femtosecond hard-X-ray pulses. Each facetted nanoparticle consisted of a crystalline gold core and a differently shaped palladium shell. Scattered intensities were observed up to about 7 nm resolution. Analysis of the scattering patterns revealed the size distribution of the samples, which is consistent with that obtained from direct real-space imaging by electron microscopy. Furthermore, scattering patterns resulting from single particles were selected and compiledmore » into a dataset which can be valuable for algorithm developments in single particle scattering research.« less

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

Richter, W. A.; Brown, B. Alex

Assignments are made between theory and experiment of corresponding levels in {sup 26}Mg levels based on energies, lifetimes, branching ratios, electron scattering form factors, and reduced electromagnetic transition strengths. Results based on the new sd-shell interactions USDA (universal sd-shell interaction A) and USDB (universal sd-shell interaction B), as well as the older USD interaction, are compared.

Nuclear Data Evaluation for Mass Chain A=217:Odd-Proton Nuclei

PubMed Central

Nafee, Sherif S.; Shaheen, Salem A.; Al-Ramady, Amir M.

2016-01-01

Thallium (Tl81217), Bismuth (Bi83217), Astatine (At85217), Francium (Fr87217), Actinium (Ac89217) and Protactinium (Pa91217) are of odd-proton numbers among the mass chain A = 217. In the present work, the half-lives and gamma transitions for the six nuclei have been studied and adopted based on the recently published interactions or unevaluated nuclear data sets XUNDL. The Q (α) has been updated based on the recent published work of the Atomic Mass Evaluation AME2012 as well. Moreover, the total conversion electrons as well as the K-Shell to L-Shell, L-Shell to M-Shell and L-Shell to N-Shell Conversion Electron Ratios have been calculated using BrIcc code v2.3. An updated skeleton decay scheme for each of the above nuclei has been presented here. The decay hindrance factors (HF) calculated using the ALPHAD program, which is available from Brookhaven National Laboratory’s website, have been calculated for the α- decay data sets for 221Fr-, 221Ac- and 221Pa- α-decays. PMID:26761207

Dye-sensitized solar cells employing a SnO2-TiO2 core-shell structure made by atomic layer deposition.

PubMed

Karlsson, Martin; Jõgi, Indrek; Eriksson, Susanna K; Rensmo, Håkan; Boman, Mats; Boschloo, Gerrit; Hagfeldt, Anders

2013-01-01

This paper describes the synthesis and characterization of core-shell structures, based on SnO2 and TiO2, for use in dye-sensitized solar cells (DSC). Atomic layer deposition is employed to control and vary the thickness of the TiO2 shell. Increasing the TiO2 shell thickness to 2 nm improved the device performance of liquid electrolyte-based DSC from 0.7% to 3.5%. The increase in efficiency originates from a higher open-circuit potential and a higher short-circuit current, as well as from an improvement in the electron lifetime. SnO2-TiO2 core-shell DSC devices retain their photovoltage in darkness for longer than 500 seconds, demonstrating that the electrons are contained in the core material. Finally core-shell structures were used for solid-state DSC applications using the hole transporting material 2,2',7,7',-tetrakis(N, N-di-p-methoxyphenyl-amine)-9,9',-spirofluorene. Similar improvements in device performance were obtained for solid-state DSC devices.

Ultrafast Recombination Dynamics in Dye-Sensitized SnO2/TiO2 Core/Shell Films.

PubMed

Gish, Melissa K; Lapides, Alexander M; Brennaman, M Kyle; Templeton, Joseph L; Meyer, Thomas J; Papanikolas, John M

2016-12-15

Interfacial dynamics are investigated in SnO 2 /TiO 2 core/shell films derivatized with a Ru(II)-polypyridyl chromophore ([Ru II (bpy) 2 (4,4'-(PO 3 H 2 ) 2 bpy)] 2+ , RuP) using transient absorption methods. Electron injection from the chromophore into the TiO 2 shell occurs within a few picoseconds after photoexcitation. Loss of the oxidized dye through recombination occurs across time scales spanning 10 orders of magnitude. The majority (60%) of charge recombination events occur shortly after injection (τ = 220 ps), while a small fraction (≤20%) of the oxidized chromophores persists for milliseconds. The lifetime of long-lived charge-separated states (CSS) depends exponentially on shell thickness, suggesting that the injected electrons reside in the SnO 2 core and must tunnel through the TiO 2 shell to recombine with oxidized dyes. While the core/shell architecture extends the lifetime in a small fraction of the CSS, making water oxidation possible, the subnanosecond recombination process has profound implications for the overall efficiencies of dye-sensitized photoelectrosynthesis cells (DSPECs).

A universality in pp-waves

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Partha

2007-06-01

We discuss a universality property of any covariant field theory in space-time expanded around pp-wave backgrounds. According to this property the space-time lagrangian density evaluated on a restricted set of field configurations, called universal sector, turns out to be same around all the pp-waves, even off-shell, with same transverse space and same profiles for the background scalars. In this paper we restrict our discussion to tensorial fields only. In the context of bosonic string theory we consider on-shell pp-waves and argue that universality requires the existence of a universal sector of world-sheet operators whose correlation functions are insensitive to the pp-wave nature of the metric and the background gauge flux. Such results can also be reproduced using the world-sheet conformal field theory. We also study such pp-waves in non-polynomial closed string field theory (CSFT). In particular, we argue that for an off-shell pp-wave ansatz with flat transverse space and dilaton independent of transverse coordinates the field redefinition relating the low energy effective field theory and CSFT with all the massive modes integrated out is at most quadratic in fields. Because of this simplification it is expected that the off-shell pp-waves can be identified on the two sides. Furthermore, given the massless pp-wave field configurations, an iterative method for computing the higher massive modes using the CSFT equations of motion has been discussed. All our bosonic string theory analyses can be generalised to the common Neveu-Schwarz sector of superstrings.

Ultrafast recombination dynamics in dye-sensitized SnO 2/TiO 2 core/shell films

DOE PAGES

Gish, Melissa K.; Lapides, Alexander M.; Brennaman, M. Kyle; ...

2016-12-02

In dye-sensitized photoelectrosynthesis cells (DSPECs), molecular chromophores and catalysts are integrated on a semiconductor surface to perform water oxidation or CO 2 reduction after a series of light-induced electron transfer events. Unfortunately, recombination of the charge separated state (CSS) is competitive with productive catalysis. To overcome this major obstacle, implementation of photoanodic core/shell films within these devices improve electrochemical behavior and slow recombination through the introduction of an energetic barrier between the semiconductor core and oxidized species on the surface. In this study, interfacial dynamics are investigated in SnO 2/TiO 2 core/shell films derivatized with a Ru(II)-polypyridyl chromophore ([RuII(bpy)2(4,4'-(PO 3Hmore » 2) 2bpy)] 2+, RuP) using transient absorption methods. Electron injection from the chromophore into the TiO 2 shell occurs within a few picoseconds after photoexcitation. Loss of the oxidized dye through recombination occurs across time scales spanning 10 orders of magnitude. The majority (60%) of charge recombination events occur shortly after injection (τ = 220 ps), while a small fraction (≤20%) of the oxidized chromophores persists for milliseconds. The lifetime of long-lived CSS depends exponentially on shell thickness, suggesting that the injected electrons reside in the SnO 2 core and must tunnel through the TiO 2 shell to recombine with oxidized dyes. While the core/shell architecture extends the lifetime in a small fraction of the CSS, making water oxidation possible, the subnanosecond recombination process has profound implications for the overall efficiencies of DSPECs.« less

Coulomb excitations for a short linear chain of metallic shells

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

Zhemchuzhna, Liubov, E-mail: lzhemchuzhna@unm.edu; Center for High Technology Materials, University of New Mexico, Albuquerque, New Mexico 87106; Gumbs, Godfrey

2015-03-15

A self-consistent-field theory is given for the electronic collective modes of a chain containing a finite number, N, of Coulomb-coupled spherical two-dimensional electron gases arranged with their centers along a straight line, for simulating electromagnetic response of a narrow-ribbon of metallic shells. The separation between nearest-neighbor shells is arbitrary and because of the quantization of the electron energy levels due to their confinement to the spherical surface, all angular momenta L of the Coulomb excitations, as well as their projections M on the quantization axis, are coupled. However, for incoming light with a given polarization, only one angular momentum quantummore » number is usually required. Therefore, the electromagnetic response of the narrow-ribbon of metallic shells is expected to be controlled externally by selecting different polarizations for incident light. We show that, when N = 3, the next-nearest-neighbor Coulomb coupling is larger than its value if they are located at opposite ends of a right-angle triangle forming the triad. Additionally, the frequencies of the plasma excitations are found to depend on the orientation of the line joining them with respect to the axis of quantization since the magnetic field generated from the induced oscillating electric dipole moment on one sphere can couple to the induced magnetic dipole moment on another. Although the transverse inter-shell electromagnetic coupling can be modeled by an effective dynamic medium, the longitudinal inter-shell Coulomb coupling, on the other hand, can still significantly modify the electromagnetic property of this effective medium between shells.« less

Vibration characteristics of 1/8-scale dynamic models of the space-shuttle solid-rocket boosters

NASA Technical Reports Server (NTRS)

Leadbetter, S. A.; Stephens, W.; Sewall, J. L.; Majka, J. W.; Barret, J. R.

1976-01-01

Vibration tests and analyses of six 1/8 scale models of the space shuttle solid rocket boosters are reported. Natural vibration frequencies and mode shapes were obtained for these aluminum shell models having internal solid fuel configurations corresponding to launch, midburn (maximum dynamic pressure), and near endburn (burnout) flight conditions. Test results for longitudinal, torsional, bending, and shell vibration frequencies are compared with analytical predictions derived from thin shell theory and from finite element plate and beam theory. The lowest analytical longitudinal, torsional, bending, and shell vibration frequencies were within + or - 10 percent of experimental values. The effects of damping and asymmetric end skirts on natural vibration frequency were also considered. The analytical frequencies of an idealized full scale space shuttle solid rocket boosted structure are computed with and without internal pressure and are compared with the 1/8 scale model results.

Free Vibration Characteristics of Functionally Graded Pre-twisted Conical Shells under Rotation

NASA Astrophysics Data System (ADS)

Das, Apurba; Karmakar, Amit

2017-06-01

This article deals with effect of rotation and pretwist angle on free vibration characteristics of functionally graded conical shells. The dynamic equilibrium equation is derived from Lagrange's equation neglecting the Coriolis effect for moderate rotational speeds. The materials properties of conical shell are varied with a power-law distribution of the volume fractions of their constituents through its thickness. Convergence studies are performed in respect of mesh sizes, and comparisons of the present solutions and those reported in open literature are provided to substantiate the accuracy of the proposed method. Computer codes developed to obtain the numerical results for the combined effects of twist angle and rotational speed on the natural frequencies of functionally graded conical shells. The mode shapes for a typical laminate configuration under different conditions are also illustrated. Numerical results are obtained for the non-dimensional fundamental (NDFF) and second frequencies (NDSF).

Enhanced collectivity along the N = Z line: Lifetime measurements in 44Ti, 48Cr, and 52Fe

NASA Astrophysics Data System (ADS)

Arnswald, K.; Braunroth, T.; Seidlitz, M.; Coraggio, L.; Reiter, P.; Birkenbach, B.; Blazhev, A.; Dewald, A.; Fransen, C.; Fu, B.; Gargano, A.; Hess, H.; Hirsch, R.; Itaco, N.; Lenzi, S. M.; Lewandowski, L.; Litzinger, J.; Müller-Gatermann, C.; Queiser, M.; Rosiak, D.; Schneiders, D.; Siebeck, B.; Steinbach, T.; Vogt, A.; Wolf, K.; Zell, K. O.

2017-09-01

Lifetimes of the 21+ states in 44Ti, 48,50Cr, and 52Fe were determined with high accuracy exploiting the recoil distance Doppler-shift method. The reduced E2 transition strengths of 44Ti and 52Fe differ considerably from previously known values. A systematic increase in collectivity is found for the N = Z nuclei compared to neighboring isotopes. The B (E2) values along the Ti, Cr, and Fe isotopic chains are compared to shell-model calculations employing established interactions for the 0 f 1 p shell, as well as a novel effective shell-model Hamiltonian starting from a realistic nucleon-nucleon potential. The theoretical approaches underestimate the B (E2) values for the lower-mass Ti isotopes. Strong indication is found for particle-hole cross-shell configurations, recently corroborated by similar results for the neighboring isotone 42Ca.

Method of making foam-encapsulated laser targets

DOEpatents

Rinde, James A.; Fulton, Fred J.

1977-01-01

Foam-encapsulated laser fusion targets are fabricated by suspending fusion fuel filled shells in a solution of cellulose acetate, extruding the suspension through a small orifice into a bath of ice water, soaking the thus formed shell containing cellulose acetate gel in the water to extract impurities, freezing the gel, and thereafter freeze-drying wherein water and solvents sublime and the gel structure solidifies into a low-density microcellular foam containing one or more encapsulated fuel-filled shells. The thus formed material is thereafter cut and mounted on a support to provide laser fusion targets containing a fuel-filled shell surrounded by foam having a thickness of 10 to 60 .mu.m, a cell size of less than 2 .mu.m, and density of 0.08 to 0.6.times.10.sup.3 kg/m.sup.3. Various configured foam-encapsulated targets capable of being made by the encapsulation method are illustrated.

Interface formation during silica encapsulation of colloidal CdSe/CdS quantum dots observed by in situ Raman spectroscopy

NASA Astrophysics Data System (ADS)

Biermann, Amelie; Aubert, Tangi; Baumeister, Philipp; Drijvers, Emile; Hens, Zeger; Maultzsch, Janina

2017-04-01

We investigate the encapsulation of CdSe/CdS quantum dots (QDs) in a silica shell by in situ Raman spectroscopy and find a distinct shift of the CdS Raman signal during the first hours of the synthesis. This shift does not depend on the final silica shell thickness but on the properties of the initial core-shell QD. We find a correlation between the Raman shift rate and the speed of the silica formation and attribute this to the changing configuration of the outermost layers of the QD shell, where an interface to the newly formed silica is created. This dependence of Raman shift rate on the speed of silica formation process will give rise to many possible studies concerning the growth mechanism in the water-in-oil microemulsion, rendering in situ Raman a valuable instrument in monitoring this type of reaction.

Development and application of General Purpose Data Acquisition Shell (GPDAS) at advanced photon source

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

Chung, Youngjoo; Kim, Keeman.

1991-01-01

An operating system shell GPDAS (General Purpose Data Acquisition Shell) on MS-DOS-based microcomputers has been developed to provide flexibility in data acquisition and device control for magnet measurements at the Advanced Photon Source. GPDAS is both a command interpreter and an integrated script-based programming environment. It also incorporates the MS-DOS shell to make use of the existing utility programs for file manipulation and data analysis. Features include: alias definition, virtual memory, windows, graphics, data and procedure backup, background operation, script programming language, and script level debugging. Data acquisition system devices can be controlled through IEEE488 board, multifunction I/O board, digitalmore » I/O board and Gespac crate via Euro G-64 bus. GPDAS is now being used for diagnostics R D and accelerator physics studies as well as for magnet measurements. Their hardware configurations will also be discussed. 3 refs., 3 figs.« less

Gamow-Teller response in the configuration space of a density-functional-theory-rooted no-core configuration-interaction model

NASA Astrophysics Data System (ADS)

Konieczka, M.; Kortelainen, M.; Satuła, W.

2018-03-01

Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may either serve as a complement or even as an alternative to other theoretical approaches, including the conventional nuclear shell model.

Reduced molybenum-oxide-based core-shell hybrids: "blue" electrons are delocalized on the shell.

PubMed

Todea, Ana Maria; Szakács, Julia; Konar, Sanjit; Bögge, Hartmut; Crans, Debbie C; Glaser, Thorsten; Rousselière, Hélène; Thouvenot, René; Gouzerh, Pierre; Müller, Achim

2011-06-06

The present study refers to a variety of reduced metal-oxide core-shell hybrids, which are unique with regard to their electronic structure, their geometry, and their formation. They contain spherical {Mo72Fe30} Keplerate-type shells encapsulating Keggin-type polyoxomolybdates based on very weak interactions. Studies on the encapsulation of molybdosilicate as well as on the earlier reported molybdophosphate, coupled with the use of several physical methods for the characterization led to unprecedented results (see title). Upon standing in air at room temperature, acidified aqueous solutions obtained by dissolving sodium molybdate, iron(II) chloride, acetic acid, and molybdosilicic acid led to the precipitation of monoclinic greenish crystals (1). A rhombohedral variant (2) has also been observed. Upon drying at room temperature, compound 3 with a layer structure was obtained from 1 in a solid-state reaction based on cross-linking of the shells. The compounds 1, 2, and 3 have been characterized by a combination of methods including single-crystal X-ray crystallography, magnetic studies, as well as IR, Mössbauer, (resonance) Raman, and electronic absorption spectroscopy. In connection with detailed studies of the guest-free two-electron-reduced {Mo72Fe30}-type Keplerate (4) and of the previously reported molybdophosphate-based hybrids (including 31P NMR spectroscopy results), it is unambiguously proved that 1, 2, and 3 contain non-reduced Keggin ion cores and reduced {Mo72Fe30}-type shells. The results are discussed in terms of redox considerations (the shell as well as the core can be reduced) including those related to the reduction of "molybdates" by FeII being of interdisciplinary including catalytic interest (the MoVI/MoV and FeIII/FeII couples have very close redox potentials!), while also referring to the special formation of the hybrids based on chemical Darwinism.

Nanocrystalline p-hydroxyacetanilide (paracetamol) and gold core-shell structure as a model drug deliverable organic-inorganic hybrid nanostructure

NASA Astrophysics Data System (ADS)

Das, Subhojit; Paul, Anumita; Chattopadhyay, Arun

2013-09-01

We report on the generation of core-shell nanoparticles (NPs) having an organic nanocrystal (NC) core coated with an inorganic metallic shell, being dispersed in aqueous medium. First, NCs of p-hydroxyacetanilide (pHA)--known also as paracetamol--were generated in an aqueous medium. Transmission electron microscopy (TEM) and powder X-ray diffraction (XRD) evidenced the formation of pHA NCs and of their crystalline nature. The NCs were then coated with Au to form pHA@Au core-shell NPs, where the thickness of the Au shell was on the order of nanometers. The formation of Au nanoshell--surrounding pHA NC--was confirmed from its surface plasmon resonance (SPR) band in the UV/Vis spectrum and by TEM measurements. Further, on treatment of the core-shell particles with a solution comprising NaCl and HCl (pH < 3), the Au shell could be dissolved, subsequently releasing pHA molecules. The dissolution of Au shell was marked by a gradual diminishing of its SPR band, while the release of pHA molecules in the solution was confirmed from TEM and FTIR studies. The findings suggest that the core-shell NP could be hypothesized to be a model for encapsulating drug molecules, in their crystalline forms, for slow as well as targeted release.We report on the generation of core-shell nanoparticles (NPs) having an organic nanocrystal (NC) core coated with an inorganic metallic shell, being dispersed in aqueous medium. First, NCs of p-hydroxyacetanilide (pHA)--known also as paracetamol--were generated in an aqueous medium. Transmission electron microscopy (TEM) and powder X-ray diffraction (XRD) evidenced the formation of pHA NCs and of their crystalline nature. The NCs were then coated with Au to form pHA@Au core-shell NPs, where the thickness of the Au shell was on the order of nanometers. The formation of Au nanoshell--surrounding pHA NC--was confirmed from its surface plasmon resonance (SPR) band in the UV/Vis spectrum and by TEM measurements. Further, on treatment of the core-shell particles with a solution comprising NaCl and HCl (pH < 3), the Au shell could be dissolved, subsequently releasing pHA molecules. The dissolution of Au shell was marked by a gradual diminishing of its SPR band, while the release of pHA molecules in the solution was confirmed from TEM and FTIR studies. The findings suggest that the core-shell NP could be hypothesized to be a model for encapsulating drug molecules, in their crystalline forms, for slow as well as targeted release. Electronic supplementary information (ESI) available: See DOI: 10.1039/c3nr03566b

Magnetic response of hybrid ferromagnetic and antiferromagnetic core-shell nanostructures

NASA Astrophysics Data System (ADS)

Khan, U.; Li, W. J.; Adeela, N.; Irfan, M.; Javed, K.; Wan, C. H.; Riaz, S.; Han, X. F.

2016-03-01

The synthesis of FeTiO3-Ni(Ni80Fe20) core-shell nanostructures by a two-step method (sol-gel and DC electrodeposition) has been demonstrated. XRD analysis confirms the rhombohedral crystal structure of FeTiO3(FTO) with space group R3&cmb.macr;. Transmission electron microscopy clearly depicts better morphology of nanostructures with shell thicknesses of ~25 nm. Room temperature magnetic measurements showed significant enhancement of magnetic anisotropy for the permalloy (Ni80Fe20)-FTO over Ni-FTO core-shell nanostructures. Low temperature magnetic measurements of permalloy-FeTiO3 core-shell structure indicated a strong exchange bias mechanism with magnetic coercivity below the antiferromagnetic Neel temperature (TN = 59 K). The exchange bias is attributed to the alignment of magnetic moments in the antiferromagnetic material at low temperature. Our scheme opens a path towards optimum automotive systems and wireless communications wherein broader bandwidths and smaller sizes are required.The synthesis of FeTiO3-Ni(Ni80Fe20) core-shell nanostructures by a two-step method (sol-gel and DC electrodeposition) has been demonstrated. XRD analysis confirms the rhombohedral crystal structure of FeTiO3(FTO) with space group R3&cmb.macr;. Transmission electron microscopy clearly depicts better morphology of nanostructures with shell thicknesses of ~25 nm. Room temperature magnetic measurements showed significant enhancement of magnetic anisotropy for the permalloy (Ni80Fe20)-FTO over Ni-FTO core-shell nanostructures. Low temperature magnetic measurements of permalloy-FeTiO3 core-shell structure indicated a strong exchange bias mechanism with magnetic coercivity below the antiferromagnetic Neel temperature (TN = 59 K). The exchange bias is attributed to the alignment of magnetic moments in the antiferromagnetic material at low temperature. Our scheme opens a path towards optimum automotive systems and wireless communications wherein broader bandwidths and smaller sizes are required. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr07946b

Point Defects in Quenched and Mechanically-Milled Intermetallic Compounds

NASA Astrophysics Data System (ADS)

Sinha, Praveen

Investigations were made of structural and thermal point defects in the highly-ordered B2 compound PdIn and deformation-induced defects in PdIn and NiAl. The defects were detected through the quadrupole interactions they induce at nearby ^{111}In/Cd probe atoms using the technique of perturbed gamma-gamma angular correlations (PAC). Measurements on annealed PdIn on both sides of stoichiometry show structural defects that are the Pd vacancies on the Pd-poor side of the stoichiometry and Pd antisite atoms on the Pd-rich side. Signals were attributed to various defect configurations near the In/Cd probes. In addition to the first-shell Pd vacancy and second-shell Pd antisite atom configurations previously observed by Hahn and Muller, we observed two Pd-divacancy configurations in the first shell, a fourth-shell Pd vacancy, a second-shell In vacancy and the combination of a first -shell Pd vacancy and fourth-shell Pd vacancy. Vacancies on both the Pd and In sublattices were detected after quenching. Fractions of probe atoms having each type of neighboring vacancy defect were observed to increase monotonically with quenching temperature over the range 825-1500 K. For compositions very close to 50.15 at.% Pd, nearly equal site fractions were observed for Pd and In vacancies, indicating that the Schottky vacancy-pair defect is the thermal defect at high temperature. The formation enthalpy of the Schottky defect was determined from measurements of the Pd-vacancy site fraction to be 1.30(18) eV from analysis of quenching data in the range 825-1200 K, using the law of mass action and assuming a random distribution. Above 1200 K, the Pd-vacancy concentration was observed to be saturated at a value of 1.3(2) atomic percent. For more Pd-rich compositions, evidence was also obtained for a defect reaction in which a Pd antisite atom and Pd vacancy react to form an In vacancy, thereby increasing the In vacancy concentration and decreasing the Pd vacancy concentration. Analysis of defect concentrations allowed the conclusion that the In vacancy signal was due to second-shell and not third-shell defects. PAC spectroscopy was applied to study deformation -induced defects in PdIn and NiAl after mechanically milling in a SPEX 8000 vibrator mill for periods of up to four hours. For PdIn, the Pd vacancy concentration increased rapidly for short milling times and was observed to saturate at a value of 3.5(5) at.% after 10 minutes of milling when milling was carried out using a WC vial to avoid sample contamination. Such a large vacancy concentration accounts for 4.41(63) kJ mol-1 excess-stored energy in milled PdIn and implies a high density of "broken bonds" which may lead to mechanical instability of the lattice. Milling also produced In antisite atoms on the Pd sublattice. The antisite-atom concentration increased linearly with milling time, reaching a value of 4.0(7) at.% after 2 hours of milling. The Ni vacancy concentration in NiAl was also observed to increase with milling and to saturate after two hours of milling. Here, the "local" Ni vacancy concentration in the first-neighbor shell of the probe, deduced from the vacancy site fraction, was in excess of values that should occur if defects were located at random. This is attributed to binding between the Ni vacancy and the In/Cd probe, which is known from other work to be 0.22 eV.

Re-Visiting the Electronic Energy Map of the Copper Dimer by Double-Resonant Four-Wave Mixing

NASA Astrophysics Data System (ADS)

Visser, Bradley; Bornhauser, Peter; Beck, Martin; Knopp, Gregor; Marquardt, Roberto; Gourlaouen, Christophe; van Bokhoven, Jeroen A.; Radi, Peter

2017-06-01

The copper dimer is one of the most studied transition metal (TM) diatomics due to its alkali-metal like electronic shell structure, strongly bound ground state and chemical reactivity. The high electronic promotion energy in the copper atom yields numerous low-lying electronic states compared to TM dimers with d)-hole electronic configurations. Thus, through extensive study the excited electronic structure of Cu_2 is relatively well known, however in practice few excited states have been investigated with rotational resolution or even assigned term symbols or dissociation limits. The spectroscopic methods that have been used to investigate the copper dimer until now have not possessed sufficient spectral selectivity, which has complicated the analysis of the often overlapping transitions. Resonant four-wave mixing is a non-linear absorption based spectroscopic method. In favorable cases, the two-color version (TC-RFWM) enables purely optical mass selective spectral measurements in a mixed molecular beam. Additionally, by labelling individual rotational levels in the common intermediate state the spectra are dramatically simplified. In this work, we report on the rotationally resolved characterization of low-lying electronic states of dicopper. Several term symbols have been assigned unambiguously. De-perturbation studies performed shed light on the complex electronic structure of the molecule. Furthermore, a new low-lying electronic state of Cu_2 is discovered and has important implications for the high-level theoretical structure calculations performed in parallel. In fact, the ab initio methods applied yield relative energies among the electronic levels that are almost quantitative and allow assignment of the newly observed state that is governed by spin-orbit interacting levels.

Systematic Evaluation of Low-Frequency Hiss and Energetic Electron Injections

DOE PAGES

Shi, Run; Li, Wen; Ma, Qianli; ...

2017-10-05

Here, the excitation of low-frequency (LF) plasmaspheric hiss, over the frequency range from 20 Hz to 100 Hz, is systematically investigated by comparing the hiss wave properties with electron injections at energies from tens of keV to several hundreds of keV. Both particle and wave data from the Van Allen Probes during the period from September 2012 to June 2016 are used in the present study. Our results demonstrate that the intensity of LF hiss has a clear day-night asymmetry, and increases with increasing geomagnetic activity, similar to the behavior of normal hiss (approximately hundred of hertz to several kilohertz).more » The occurrence rate of LF hiss in association with electron injections is up to 80% in the outer plasmasphere ( L > 4) on the dayside, and the strong correlation extends to lower L shells for more active times. In contrast, at lower L shells ( L < 3.5), LF hiss is seldom associated with electron injections. The LF hiss with Poynting flux directed away from the equator is dominant at higher magnetic latitudes and higher L shells, suggesting a local amplification of LF hiss in the outer plasmasphere. The averaged electron fluxes are larger at higher L shells, where significant LF hiss wave events are observed. Our study suggests the importance of electron injections and their drift trajectories toward the dayside plasmasphere in locally amplifying the LF hiss waves detected by the Van Allen Probes.« less

Systematic Evaluation of Low-Frequency Hiss and Energetic Electron Injections

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

Shi, Run; Li, Wen; Ma, Qianli

Here, the excitation of low-frequency (LF) plasmaspheric hiss, over the frequency range from 20 Hz to 100 Hz, is systematically investigated by comparing the hiss wave properties with electron injections at energies from tens of keV to several hundreds of keV. Both particle and wave data from the Van Allen Probes during the period from September 2012 to June 2016 are used in the present study. Our results demonstrate that the intensity of LF hiss has a clear day-night asymmetry, and increases with increasing geomagnetic activity, similar to the behavior of normal hiss (approximately hundred of hertz to several kilohertz).more » The occurrence rate of LF hiss in association with electron injections is up to 80% in the outer plasmasphere ( L > 4) on the dayside, and the strong correlation extends to lower L shells for more active times. In contrast, at lower L shells ( L < 3.5), LF hiss is seldom associated with electron injections. The LF hiss with Poynting flux directed away from the equator is dominant at higher magnetic latitudes and higher L shells, suggesting a local amplification of LF hiss in the outer plasmasphere. The averaged electron fluxes are larger at higher L shells, where significant LF hiss wave events are observed. Our study suggests the importance of electron injections and their drift trajectories toward the dayside plasmasphere in locally amplifying the LF hiss waves detected by the Van Allen Probes.« less

Authentic Assessment Tool for the Measurement of Students' Understanding of the Valence Shell Electron Pair Repulsion Theory

ERIC Educational Resources Information Center

Wuttisela, Karntarat

2017-01-01

There are various types of instructional media related to Valence Shell Electron Pair Repulsion (VSEPR) but there is a lack of diversity of resources devoted to assessment. This research presents an assessment and comparison of students' understanding of VSEPR theory before and after tuition involving the use of the foam molecule model (FMM) and…

Observation of high-spin bands with large moments of inertia in Xe 124

DOE PAGES

Nag, Somnath; Singh, A. K.; Hagemann, G. B.; ...

2016-09-07

In this paper, high-spin states in 124Xe have been populated using the 80Se( 48Ca, 4n) reaction at a beam energy of 207 MeV and high-multiplicity, γ-ray coincidence events were measured using the Gammasphere spectrometer. Six high-spin rotational bands with moments of inertia similar to those observed in neighboring nuclei have been observed. The experimental results are compared with calculations within the framework of the Cranked Nilsson-Strutinsky model. Finally, it is suggested that the configurations of the bands involve excitations of protons across the Z = 50 shell gap coupled to neutrons within the N = 50 - 82 shell ormore » excited across the N = 82 shell closure.« less

Preparation of ZnS@In2S3 Core@shell Composite for Enhanced Photocatalytic Degradation of Gaseous o-Dichlorobenzene under Visible Light.

PubMed

Liu, Baojun; Hu, Xia; Li, Xinyong; Li, Ying; Chen, Chang; Lam, Kwok-Ho

2017-11-27

In this study, novel ZnS@In 2 S 3 core@shell hollow nanospheres were fabricated by a facile refluxing method for the first time, and the formation mechanism of hollow structure with interior architecture was discussed based on ion-exchange Ostwald ripening. As the photocatalytic material for degradation of gaseous o-Dichlorobenzene (o-DCB), the as-synthesized core@shell hollow nanospheres were found to show significantly enhanced catalytic performance for effective separation of photo-generated charges. Moreover, the mechanisms of enhanced activity were elucidated by band alignment and unique configuration. Such photocatalyst would meet the demands for the control of persistent organic pollutant (POPs) in the atmospheric environment.

K-shell photoabsorption and photoionization of trace elements. II. Isoelectronic sequences with electron number 12 ≤N ≤ 18

NASA Astrophysics Data System (ADS)

Mendoza, C.; Bautista, M. A.; Palmeri, P.; Quinet, P.; Witthoeft, M. C.; Kallman, T. R.

2017-08-01

Context. We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu, and Zn, that are observed in the X-ray spectra of supernova remnants, galaxy clusters, and accreting black holes and neutron stars. Aims: Since accurate photoabsorption and photoionization cross sections are needed in their spectral models, they have been computed for isoelectronic sequences with electron number 12 ≤ N ≤ 18 using a multi-channel method. Methods: Target representations are obtained with the atomic structure code autostructure, and ground-state cross sections are computed with the Breit-Pauli R-matrix method (bprm) in intermediate coupling, including damping (radiative and Auger) effects. Results: Following the findings in our earlier work on sequences with 2 ≤ N ≤ 11, the contributions from channels associated with the 2s-hole [2s] μ target configurations and those containing 3d orbitals are studied in the Mg (N = 12) and Ar (N = 18) isoelectronic sequences. Cross sections for the latter ions are also calculated in the isolated-resonance approximation as implemented in autostructure and compared with bprm to test their accuracy. Conclusions: It is confirmed that the collisional channels associated with the [2s] μ target configurations must be taken into account owing to significant increases in the monotonic background cross section between the L and K edges. Target configurations with 3d orbitals give rise to fairly conspicuous unresolved transition arrays in the L-edge region, but to a much lesser extent in the K-edge that is our main concern; therefore, they have been neglected throughout owing to their computationally intractable channel inventory, thus allowing the computation of cross sections for all the ions with 12 ≤ N ≤ 18 in intermediate coupling with bprm. We find that the isolated-resonance approximations performs satisfactorily and will be our best choice to tackle the systems with ground configuration 3p63dm (3 ≤ m ≤ 8) in isoelectronic sequences with N> 20.

How do bendy straws bend? A study of re-configurability of multi-stable corrugated shells

NASA Astrophysics Data System (ADS)

Bende, Nakul; Selden, Sarah; Evans, Arthur; Santangelo, Christian; Hayward, Ryan

Shape programmable systems have evolved to allow for reconfiguration of structures through a variety of mechanisms including swelling, stress-relaxation, and thermal expansion. Particularly, there has been a recent interest in systems that exhibit bi-stability or multi-stability to achieve transformation between two or more pre-programmed states. Here, we study the ubiquitous architecture of corrugated shells, such as drinking straws or bellows, which has been well known for centuries. Some of these structures exhibit almost continuous stability amongst a wide range of reconfigurable shapes, but the underlying mechanisms are not well understood. To understand multi-stability in `bendy-straw' structures, we study the unit bi-conical segment using experiments and finite element modeling to elucidate the key geometrical and mechanical factors responsible for its multi-stability. The simple transformations of a unit segment - a change in length or angle can impart complex re-configurability of a structure containing many of these units. The fundamental understanding provided of this simple multi-stable building block could yield improvements in shape re-configurability for a wide array of applications such as corrugated medical tubing, robotics, and deployable structures. NSF EFRI ODISSEI-1240441.

Characterization of core/shell structures based on CdTe and GaAs nanocrystalline layers deposited on SnO2 microwires

NASA Astrophysics Data System (ADS)

Ghimpu, L.; Ursaki, V. V.; Pantazi, A.; Mesterca, R.; Brâncoveanu, O.; Shree, Sindu; Adelung, R.; Tiginyanu, I. M.; Enachescu, M.

2018-04-01

We report the fabrication and characterization of SnO2/CdTe and SnO2/GaAs core/shell microstructures. CdTe or GaAs shell layers were deposited by radio-frequency (RF) magnetron sputtering on core SnO2 microwires synthesized by a flame-based thermal oxidation method. The produced structures were characterized by scanning electron microscopy (SEM), high-resolution scanning transmission electron microscope (HR-STEM), X-ray diffraction (XRD), Raman scattering and FTIR spectroscopy. It was found that the SnO2 core is of the rutile type, while the shells are composed of CdTe or GaAs nanocrystallites of zincblende structure with the dimensions of crystallites in the range of 10-20 nm. The Raman scattering investigations demonstrated that the quality of the porous nanostructured shell is improved by annealing at temperatures of 420-450 °C. The prospects of implementing these microstructures in intrinsic type fiber optic sensors are discussed.

Quantum transport through single and multilayer icosahedral fullerenes

NASA Astrophysics Data System (ADS)

Lovey, Daniel A.; Romero, Rodolfo H.

2013-10-01

We use a tight-binding Hamiltonian and Green functions methods to calculate the quantum transmission through single-wall fullerenes and bilayered and trilayered onions of icosahedral symmetry attached to metallic leads. The electronic structure of the onion-like fullerenes takes into account the curvature and finite size of the fullerenes layers as well as the strength of the intershell interactions depending on to the number of interacting atom pairs belonging to adjacent shells. Misalignment of the symmetry axes of the concentric iscosahedral shells produces breaking of the level degeneracies of the individual shells, giving rise some narrow quasi-continuum bands instead of the localized discrete peaks of the individual fullerenes. As a result, the transmission function for non symmetrical onions is rapidly varying functions of the Fermi energy. Furthermore, we found that most of the features of the transmission through the onions are due to the electronic structure of the outer shell with additional Fano-like antiresonances arising from coupling with or between the inner shells.

The microstructure and magnetic properties of Cu/CuO/Ni core/multi-shell nanowire arrays

NASA Astrophysics Data System (ADS)

Yang, Feng; Shi, Jie; Zhang, Xiaofeng; Hao, Shijie; Liu, Yinong; Feng, Chun; Cui, Lishan

2018-04-01

Multifunctional metal/oxide/metal core/multi-shell nanowire arrays were prepared mostly by physical or chemical vapor deposition. In our study, the Cu/CuO/Ni core/multi-shell nanowire arrays were prepared by AAO template-electrodeposition and oxidation processes. The Cu/Ni core/shell nanowire arrays were prepared by AAO template-electrodeposition method. The microstructure and chemical compositions of the core/multi-shell nanowires and core/shell nanowires have been characterized using transmission electron microscopy with HADDF-STEM and X-ray diffraction. Magnetization measurements revealed that the Cu/CuO/Ni and Cu/Ni nanowire arrays have high coercivity and remanence ratio.

Location and Electronic Nature of Phosphorus in the Si Nanocrystal − SiO2 System

PubMed Central

König, Dirk; Gutsch, Sebastian; Gnaser, Hubert; Wahl, Michael; Kopnarski, Michael; Göttlicher, Jörg; Steininger, Ralph; Zacharias, Margit; Hiller, Daniel

2015-01-01

Up to now, no consensus exists about the electronic nature of phosphorus (P) as donor for SiO2-embedded silicon nanocrystals (SiNCs). Here, we report on hybrid density functional theory (h-DFT) calculations of P in the SiNC/SiO2 system matching our experimental findings. Relevant P configurations within SiNCs, at SiNC surfaces, within the sub-oxide interface shell and in the SiO2 matrix were evaluated. Atom probe tomography (APT) and its statistical evaluation provide detailed spatial P distributions. For the first time, we obtain ionisation states of P atoms in the SiNC/SiO2 system at room temperature using X-ray absorption near edge structure (XANES) spectroscopy, eliminating structural artefacts due to sputtering as occurring in XPS. K energies of P in SiO2 and SiNC/SiO2 superlattices (SLs) were calibrated with non-degenerate P-doped Si wafers. results confirm measured core level energies, connecting and explaining XANES spectra with h-DFT electronic structures. While P can diffuse into SiNCs and predominantly resides on interstitial sites, its ionization probability is extremely low, rendering P unsuitable for introducing electrons into SiNCs embedded in SiO2. Increased sample conductivity and photoluminescence (PL) quenching previously assigned to ionized P donors originate from deep defect levels due to P. PMID:25997696

Neoclassical Diffusion of Radiation-Belt Electrons Across Very Low L -shells

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

Cunningham, Gregory S.; Loridan, Vivien; Ripoll, Jean-Francois

In the presence of drift-shell splitting intrinsic to the IGRF magnetic field model, pitch-angle scattering from Coulomb collisions experienced by radiation-belt electrons in the upper atmosphere and ionosphere produces extra radial diffusion, a form of neoclassical diffusion. The strength of the neoclassical radial diffusion at L < 1.2 exceeds that expected there from radial-diffusion mechanisms traditionally considered, and decreases with increasing L-shell. In this study we construct a numerical model for this coupled (radial and pitch-angle) collisional diffusion process and apply it to simulate raw count-rate data observed aboard the Gemini spacecraft for several years after the 1962 Starfish nuclearmore » detonation. The data show apparent lifetimes 10-100 times as long as would have been expected from collisional pitch-angle diffusion and Coulomb drag alone. Our model reproduces apparent lifetimes for >0.5-MeV electrons in the region 1.14 < L < 1.26 to within a factor of two (comparable to the uncertainty quoted for the observations). We conclude that neoclassical radial diffusion (resulting from drift-shell splitting intrinsic to IGRF's azimuthal asymmetries) mitigates the decay expected from collisional pitch-angle diffusion and inelastic energy loss alone and thus contributes importantly to the long apparent lifetimes observed at these low L-shells.« less

Neoclassical Diffusion of Radiation-Belt Electrons Across Very Low L -shells

DOE PAGES

Cunningham, Gregory S.; Loridan, Vivien; Ripoll, Jean-Francois; ...

2018-03-30

In the presence of drift-shell splitting intrinsic to the IGRF magnetic field model, pitch-angle scattering from Coulomb collisions experienced by radiation-belt electrons in the upper atmosphere and ionosphere produces extra radial diffusion, a form of neoclassical diffusion. The strength of the neoclassical radial diffusion at L < 1.2 exceeds that expected there from radial-diffusion mechanisms traditionally considered, and decreases with increasing L-shell. In this study we construct a numerical model for this coupled (radial and pitch-angle) collisional diffusion process and apply it to simulate raw count-rate data observed aboard the Gemini spacecraft for several years after the 1962 Starfish nuclearmore » detonation. The data show apparent lifetimes 10-100 times as long as would have been expected from collisional pitch-angle diffusion and Coulomb drag alone. Our model reproduces apparent lifetimes for >0.5-MeV electrons in the region 1.14 < L < 1.26 to within a factor of two (comparable to the uncertainty quoted for the observations). We conclude that neoclassical radial diffusion (resulting from drift-shell splitting intrinsic to IGRF's azimuthal asymmetries) mitigates the decay expected from collisional pitch-angle diffusion and inelastic energy loss alone and thus contributes importantly to the long apparent lifetimes observed at these low L-shells.« less

Neoclassical Diffusion of Radiation-Belt Electrons Across Very Low L-Shells

NASA Astrophysics Data System (ADS)

Cunningham, Gregory S.; Loridan, Vivien; Ripoll, Jean-François; Schulz, Michael

2018-04-01

In the presence of drift-shell splitting intrinsic to the International Geomagnetic Reference Field magnetic field model, pitch angle scattering from Coulomb collisions experienced by radiation-belt electrons in the upper atmosphere and ionosphere produces extra radial diffusion, a form of neoclassical diffusion. The strength of the neoclassical radial diffusion at L < 1.2 exceeds that expected there from radial-diffusion mechanisms traditionally considered and decreases with increasing L-shell. In this work we construct a numerical model for this coupled (radial and pitch angle) collisional diffusion process and apply it to simulate raw count-rate data observed aboard the Gemini spacecraft for several years after the 1962 Starfish nuclear detonation. The data show apparent lifetimes 10-100 times as long as would have been expected from collisional pitch angle diffusion and Coulomb drag alone. Our model reproduces apparent lifetimes for >0.5-MeV electrons in the region 1.14 < L < 1.26 to within a factor of 2 (comparable to the uncertainty quoted for the observations). We conclude that neoclassical radial diffusion (resulting from drift-shell splitting intrinsic to International Geomagnetic Reference Field's azimuthal asymmetries) mitigates the decay expected from collisional pitch angle diffusion and inelastic energy loss alone and thus contributes importantly to the long apparent lifetimes observed at these low L-shells.

Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

NASA Astrophysics Data System (ADS)

Ranković, Miloš Lj.; Giuliani, Alexandre; Milosavljević, Aleksandar R.

2016-02-01

We have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS2) and allows performing action spectroscopy. Electron impact MS2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1 s excitation. Both MS2 and single ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions.

Computer Technology for Industry

NASA Technical Reports Server (NTRS)

1982-01-01

Shell Oil Company used a COSMIC program, called VISCEL to insure the accuracy of the company's new computer code for analyzing polymers, and chemical compounds. Shell reported that there were no other programs available that could provide the necessary calculations. Shell produces chemicals for plastic products used in the manufacture of automobiles, housewares, appliances, film, textiles, electronic equipment and furniture.

Electron-Electron and Electron-Phonon interactions effects on the tunnel electronic spectrum of PbS quantum dots

NASA Astrophysics Data System (ADS)

Wang, Hongyue; Lhuillier, Emmanuel; Yu, Qian; Mottaghizadeh, Alireza; Ulysse, Christian; Zimmers, Alexandre; Dubertret, Benoit; Aubin, Herve

2015-03-01

We present a tunnel spectroscopy study of the electronic spectrum of single PbS Quantum Dots (QDs) trapped between nanometer-spaced electrodes, measured at low temperature T=5 K. The carrier filling of the QD can be controlled either by the drain voltage in the shell filling regime or by a gate voltage. In the empty QD, the tunnel spectrum presents the expected signature of the 8x degenerated excited levels. In the drain controlled shell filling regime, the levels degeneracies are lifted by the global electrostatic Coulomb energy of the QD; in the gate controlled shell filling regime, the levels degeneracies are lifted by the intra-Coulomb interactions. In the charged quantum dot, electron-phonons interactions lead to the apparition of Franck-Condon side bands on the single excited levels and possibly Franck Condon blockade at low energy. The sharpening of excited levels at higher gate voltage suggests that the magnitude of electron-phonon interactions is decreased upon increasing the electron filling in the quantum dot. This work was supported by the French ANR Grants 10-BLAN-0409-01, 09-BLAN-0388-01, by the Region Ile-de-France in the framework of DIM Nano-K and by China Scholarship Council.

Synthesis characterisation series of newly fabricated type II CdSe CdSe/CdTe nanocrystals and their optical properties

NASA Astrophysics Data System (ADS)

Ahmed, A. S.; Christopher, W.

2018-03-01

Nanocrystalline semiconductors exhibit different properties due to two basic factors. They possess high surface to volume ratio and the actual size of particle can determine the electronic and physical properties of the material. The small size results in an observable quantum confinement effect, defined by the increasing bandgap accompanied by the quantization of the energy levels to discrete values. In present work we have synthesized the series of cadmium selenide/cadmium telluride (CdSe/CdTe) core/shell and CdSe/CdTe/CdS core/shell/shell to investigate the biexciton energy through transient absorption measurements. These structures are type II nanocrystals are with a hole in the shell and the electron confined to the core. We specifically investigate the effect of nanoparticle shape on the electronic structure and ultrafast electronic dynamics in the band-edge exciton states of CdSe quantum dots, nanorods, and nanoplatelets. Particle size was chosen to enable straightforward comparisons of the effects of particle shape on the spectra and dynamics without retuning the laser source. In our results the Uv-vis showed only a mild redshift in the first excitonic an elongated tail with increasing shell thickness. High resolution Transmission Electron Microscopy (HRTEM) shows the slight agglomeration of the nanocrystals but still the size distribution was calculate able. Spherical small crystals ranging from 5.9 nm to 10 nm are observed. CdTe/CdSe structures were quasi spherical with a rough diameter 6 nm with some little agglomerated structure. . The spherical nanocrystals could be peanut shaped oriented along the c axis or the spherical only, which could explain the two peak emission. p-XRD results indicate the predominant wurtzite structure throughout.

Enhanced Ethanol Gas Sensing Properties of SnO2-Core/ZnO-Shell Nanostructures

PubMed Central

Tharsika, T.; Haseeb, A. S. M. A.; Akbar, Sheikh A.; Sabri, Mohd Faizul Mohd; Hoong, Wong Yew

2014-01-01

An inexpensive single-step carbon-assisted thermal evaporation method for the growth of SnO2-core/ZnO-shell nanostructures is described, and the ethanol sensing properties are presented. The structure and phases of the grown nanostructures are investigated by field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and X-ray diffraction (XRD) techniques. XRD analysis indicates that the core-shell nanostructures have good crystallinity. At a lower growth duration of 15 min, only SnO2 nanowires with a rectangular cross-section are observed, while the ZnO shell is observed when the growth time is increased to 30 min. Core-shell hierarchical nanostructures are present for a growth time exceeding 60 min. The growth mechanism for SnO2-core/ZnO-shell nanowires and hierarchical nanostructures are also discussed. The sensitivity of the synthesized SnO2-core/ZnO-shell nanostructures towards ethanol sensing is investigated. Results show that the SnO2-core/ZnO-shell nanostructures deposited at 90 min exhibit enhanced sensitivity to ethanol. The sensitivity of SnO2-core/ZnO-shell nanostructures towards 20 ppm ethanol gas at 400 °C is about ∼5-times that of SnO2 nanowires. This improvement in ethanol gas response is attributed to high active sensing sites and the synergistic effect of the encapsulation of SnO2 by ZnO nanostructures. PMID:25116903

Architecture of crossed-lamellar bivalve shells: the southern giant clam (Tridacna derasa, Röding, 1798).

PubMed

Agbaje, O B A; Wirth, R; Morales, L F G; Shirai, K; Kosnik, M; Watanabe, T; Jacob, D E

2017-09-01

Tridacna derasa shells show a crossed lamellar microstructure consisting of three hierarchical lamellar structural orders. The mineral part is intimately intergrown with 0.9 wt% organics, namely polysaccharides, glycosylated and unglycosylated proteins and lipids, identified by Fourier transform infrared spectrometry. Transmission electron microscopy shows nanometre-sized grains with irregular grain boundaries and abundant voids. Twinning is observed across all spatial scales and results in a spread of the crystal orientation angles. Electron backscatter diffraction analysis shows a strong fibre texture with the [001] axes of aragonite aligned radially to the shell surface. The aragonitic [100] and [010] axes are oriented randomly around [001]. The random orientation of anisotropic crystallographic directions in this plane reduces anisotropy of the Young's modulus and adds to the optimization of mechanical properties of bivalve shells.

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

Jean-Marc Laget

Exclusive reactions induced at high momentum transfer in few body systems allow to adjust the formation time of the produced particles to the distance between two nucleons in the target. They are the best windows to study the propagation of exotic configurations of hadrons such as for instance the onset of color transparency. It may appear earlier in meson photo-production reactions, in the strange sector more particularly, than in more classical quasi elastic scattering of electrons. More generally, those reactions provide them with the best tool to determine the cross section of the scattering of various hadrons (strange particles, vectormore » mesons) with nucleon, to better understand the mechanisms of their formation in cold hadronic matter, and to access the production of possible exotic states. At the top of the unitary rescattering peak (triangular logarithmic singularity), the reaction amplitude is on solid ground since it depends only on on-shell elementary amplitudes and on low momentum components of the nuclear wave function.« less

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

J-M. Laget

Exclusive reactions induced at high momentum transfer in few body systems provide us with an original way to study the production and propagation of hadrons in cold nuclear matter. In very well-defined parts of the phase space, the reaction amplitude develops a logarithmic singularity. It is on solid ground since it depends on only on-shell elementary amplitudes and on low momentum components of the nuclear wave function. This is the best window for studying the propagation of exotic configurations of hadrons such as the onset of color transparency. It may appear earlier in meson-photoproduction reactions, more particularly in the strangemore » sector, than in the more classical quasi-elastic scattering of electrons. More generally, those reactions provide us with the best tool to determine the cross section of the scattering of various hadrons (strange particles, vector mesons) from the nucleon and to obtain the production of possible exotic states.« less

Multiparticle configurations of excited states in 155Lu

NASA Astrophysics Data System (ADS)

Carroll, R. J.; Hadinia, B.; Qi, C.; Joss, D. T.; Page, R. D.; Uusitalo, J.; Andgren, K.; Cederwall, B.; Darby, I. G.; Eeckhaudt, S.; Grahn, T.; Gray-Jones, C.; Greenlees, P. T.; Jones, P. M.; Julin, R.; Juutinen, S.; Leino, M.; Leppänen, A.-P.; Nyman, M.; Pakarinen, J.; Rahkila, P.; Sandzelius, M.; Sarén, J.; Scholey, C.; Seweryniak, D.; Simpson, J.

2016-12-01

Excited states in the neutron-deficient N =84 nuclide 155Lu have been populated by using the 102Pd(58Ni,α p ) reaction. The 155Lu nuclei were separated by using the gas-filled recoil ion transport unit (RITU) separator and implanted into the Si detectors of the gamma recoil electron alpha tagging (GREAT) spectrometer. Prompt γ -ray emissions measured at the target position using the JUROGAM Ge detector array were assigned to 155Lu through correlations with α decays measured in GREAT. Structures feeding the (11 /2-) and (25 /2-)α -decaying states have been revised and extended. Shell-model calculations have been performed and are found to reproduce the excitation energies of several of the low-lying states observed to within an average of 71 keV. In particular, the seniority inversion of the 25 /2- and 27 /2- states is reproduced.

Evolution of Structure in Nuclei: Meditation by Sub-Shell Modifications and Relation to Binding Energies

NASA Astrophysics Data System (ADS)

Casten, R. F.; Cakirli, R. B.

2009-03-01

Understanding the development of configuration mixing, coherence, collectivity, and deformation in nuclei is one of the crucial challenges in nuclear structure physics, and one which has become all the more important with the advent of next generation facilities for the study of exotic nuclei. We will discuss recent work on phase/shape transitional behavior in nuclei, and the role of changes in sub-shell structure in mediating such transitional regions. We will also discuss a newly found, much deeper, link between nuclear structure and nuclear binding energies.

Shell structures in aluminum nanocontacts at elevated temperatures

PubMed Central

2012-01-01

Aluminum nanocontact conductance histograms are studied experimentally from room temperature up to near the bulk melting point. The dominant stable configurations for this metal show a very early crossover from shell structures at low wire diameters to ionic subshell structures at larger diameters. At these larger radii, the favorable structures are temperature-independent and consistent with those expected for ionic subshell (faceted) formations in face-centered cubic geometries. When approaching the bulk melting temperature, these local stability structures become less pronounced as shown by the vanishing conductance histogram peak structure. PMID:22325572

Development of the CD symcap platform to study gas-shell mix in implosions at the National Ignition Facility

DOE PAGES

Casey, D. T.; Smalyuk, V. A.; Tipton, R. E.; ...

2014-09-09

Surrogate implosions play an important role at the National Ignition Facility (NIF) for isolating aspects of the complex physical processes associated with fully integrated ignition experiments. The newly developed CD Symcap platform has been designed to study gas-shell mix in indirectly driven, pure T₂-gas filled CH-shell implosions equipped with 4 μm thick CD layers. This configuration provides a direct nuclear signature of mix as the DT yield (above a characterized D contamination background) is produced by D from the CD layer in the shell, mixing into the T-gas core. The CD layer can be placed at different locations within themore » CH shell to probe the depth and extent of mix. CD layers placed flush with the gas-shell interface and recessed up to 8 μm have shown that most of the mix occurs at the inner-shell surface. In addition, time-gated x-ray images of the hotspot show large brightly-radiating objects traversing through the hotspot around bang-time, which are likely chunks of CH/CD plastic. This platform is a powerful new capability at the NIF for understanding mix, one of the key performance issues for ignition experiments.« less

In-Flight Aeroelastic Stability of the Thermal Protection System on the NASA HIAD, Part I: Linear Theory

NASA Technical Reports Server (NTRS)

Goldman, Benjamin D.; Dowell, Earl H.; Scott, Robert C.

2014-01-01

Conical shell theory and piston theory aerodynamics are used to study the aeroelastic stability of the thermal protection system (TPS) on the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). Structural models of the TPS consist of single or multiple orthotropic conical shell systems resting on several circumferential linear elastic supports. The shells in each model may have pinned (simply-supported) or elastically-supported edges. The Lagrangian is formulated in terms of the generalized coordinates for all displacements and the Rayleigh-Ritz method is used to derive the equations of motion. The natural modes of vibration and aeroelastic stability boundaries are found by calculating the eigenvalues and eigenvectors of a large coefficient matrix. When the in-flight configuration of the TPS is approximated as a single shell without elastic supports, asymmetric flutter in many circumferential waves is observed. When the elastic supports are included, the shell flutters symmetrically in zero circumferential waves. Structural damping is found to be important in this case. Aeroelastic models that consider the individual TPS layers as separate shells tend to flutter asymmetrically at high dynamic pressures relative to the single shell models. Several parameter studies also examine the effects of tension, orthotropicity, and elastic support stiffness.

Surfactant mediated hydrothermal synthesis, characterization and luminescent properties of GdPO{sub 4}: Ce{sup 3+}/Tb{sup 3+} @ GdPO{sub 4} core shell nanorods

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

Khajuria, Heena; Ladol, Jigmet; Khajuria, Sonika

Highlights: • Core shell nanorods were synthesised by surfactant assisted hydrothermal method. • Morphology of core shell nanorods resembles those of core nanorods indicating coating of shell on cores. • More uniform and non-aggregated core shell nanorods were prepared in presence of surfactants. • Surfactant assisted prepared core shell nanorods show intense emission as compared to uncoated core nanorods. - Abstract: Core shell GdPO{sub 4}: Ce{sup 3+}/Tb{sup 3+} @ GdPO{sub 4} nanorods were synthesized via hydrothermal route in the presence of different surfactants [cetyltrimethyl ammonium bromide (CTAB) and Sodium dodecyl sulphate (SDS)]. The nanorods were characterized by powder X-ray diffractionmore » (PXRD), fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS) and photoluminescence (PL) studies. The X-ray diffraction results indicate good crystallinity and effective doping in core and core shell nanorods. SEM and TEM micrographs show that all of the as prepared gadolinium phosphate products have rod like shape. The compositional analysis of GdPO{sub 4}: Ce{sup 3+}/Tb{sup 3+} core was done by EDS. The emission intensity of the GdPO{sub 4}: Ce{sup 3+}/Tb{sup 3+} @ GdPO{sub 4} core shell increased significantly with respect to those of GdPO{sub 4}: Ce{sup 3+}/Tb{sup 3+} core nanorods. The effect of surfactant on the uniformity, thickness and luminescence of the core shell nanorods was investigated.« less

Investigation of magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures

NASA Astrophysics Data System (ADS)

Das, Kalipada

2017-10-01

In our present study, we address in detail the magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures. In these core-shell nanostructures, well-known half metallic La0.67Sr0.33MnO3 nanoparticles (average particle size, ˜20 nm) are wrapped by the charge ordered antiferromagnetic Pr0.67Ca0.33MnO3 (PCMO) matrix. The intrinsic properties of PCMO markedly modify it into such a core-shell form. The robustness of the PCMO matrix becomes fragile and melts at an external magnetic field (H) of ˜20 kOe. The analysis of magneto-transport data indicates the systematic reduction of the electron-electron and electron-magnon interactions in the presence of an external magnetic field in these nanostructures. The pronounced training effect appears in this phase separated compound, which was analyzed by considering the second order tunneling through the grain boundaries of the nanostructures. Additionally, the analysis of low field magnetoconductance data supports the second order tunneling and shows the close value of the universal limit (˜1.33).

Band bending at the heterointerface of GaAs/InAs core/shell nanowires monitored by synchrotron X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Khanbabaee, B.; Bussone, G.; Knutsson, J. V.; Geijselaers, I.; Pryor, C. E.; Rieger, T.; Demarina, N.; Grützmacher, D.; Lepsa, M. I.; Timm, R.; Pietsch, U.

2016-10-01

Unique electronic properties of semiconductor heterostructured nanowires make them useful for future nano-electronic devices. Here, we present a study of the band bending effect at the heterointerface of GaAs/InAs core/shell nanowires by means of synchrotron based X-ray photoelectron spectroscopy. Different Ga, In, and As core-levels of the nanowire constituents have been monitored prior to and after cleaning from native oxides. The cleaning process mainly affected the As-oxides and was accompanied by an energy shift of the core-level spectra towards lower binding energy, suggesting that the As-oxides turn the nanowire surfaces to n-type. After cleaning, both As and Ga core-levels revealed an energy shift of about -0.3 eV for core/shell compared to core reference nanowires. With respect to depth dependence and in agreement with calculated strain distribution and electron quantum confinement, the observed energy shift is interpreted by band bending of core-levels at the heterointerface between the GaAs nanowire core and the InAs shell.

Oscillator strengths and integral cross sections for the valence-shell excitations of nitric oxide studied by fast electron impact.

PubMed

Xu, Xin; Xu, Long-Quan; Xiong, Tao; Chen, Tao; Liu, Ya-Wei; Zhu, Lin-Fan

2018-01-28

The generalized oscillator strengths for the valence-shell excitations of A 2 Σ + , C 2 Π, and D 2 Σ + electronic-states of nitric oxide have been determined at an incident electron energy of 1500 eV with an energy resolution of 70 meV. The optical oscillator strengths for these transitions have been obtained by extrapolating the generalized oscillator strengths to the limit that the squared momentum transfer approaches to zero, which give an independent cross-check to the previous experimental and theoretical results. The integral cross sections for the valence-shell excitations of nitric oxide have been determined systematically from the threshold to 2500 eV with the aid of the newly developed BE-scaling method for the first time. The present optical oscillator strengths and integral cross sections of the valence-shell excitations of nitric oxide play an important role in understanding many physics and chemistry of the Earth's upper atmosphere such as the radiative cooling, ozone destruction, day glow, aurora, and so on.

Excited-state dynamics of size-dependent colloidal TiO2-Au nanocomposites

NASA Astrophysics Data System (ADS)

Karam, Tony E.; Khoury, Rami A.; Haber, Louis H.

2016-03-01

The ultrafast excited-state dynamics of size-dependent TiO2-Au nanocomposites synthesized by reducing gold nanoclusters to the surface of colloidal TiO2 nanoparticles are studied using pump-probe transient absorption spectroscopy with 400 nm excitation pulses. The results show that the relaxation processes of the plasmon depletion band, which are described by electron-phonon and phonon-phonon scattering lifetimes, are independent of the gold nanocluster shell size surrounding the TiO2 nanoparticle core. The dynamics corresponding to interfacial electron transfer between the gold nanoclusters and the TiO2 bandgap are observed to spectrally overlap with the gold interband transition signal, and the electron transfer lifetimes are shown to significantly decrease as the nanocluster shell size increases. Additionally, size-dependent periodic oscillations are observed and are attributed to acoustic phonons of a porous shell composed of aggregated gold nanoclusters around the TiO2 core, with frequencies that decrease and damping times that remain constant as the nanocluster shell size increases. These results are important for the development of improved catalytic nanomaterial applications.

Potential energy curves of the Na2+ molecular ion from all-electron ab initio relativistic calculations

NASA Astrophysics Data System (ADS)

Bewicz, Anna; Musiał, Monika; Kucharski, Stanisław A.

2017-11-01

The equation-of-motion coupled-cluster method for electron affinity calculations has been used to study potential energy curves (PECs) for the Na+2 molecular ion. Although the studied molecule represents the open shell system the applied approach employs the closed shell Na+ 22 ion as the reference. In addition the Na+ 22 system dissociates into the closed shell fragments; hence, the restricted Hartree-Fock scheme can be used within the whole range of interatomic distances, from 2 to 45 Å. We used large basis set engaging 268 basis functions with all 21 electrons correlated. The relativistic effects are included via second-order Douglas-Kroll method. The computed PECs, spectroscopic molecular constants and vibrational energy levels agree well with experimental values if the latter are available or with other theoretical data.

Accurate Cross Sections for Microanalysis.

PubMed

Rez, Peter

2002-01-01

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

In-Flight Aeroelastic Stability of the Thermal Protection System on the NASA HIAD, Part II: Nonlinear Theory and Extended Aerodynamics

NASA Technical Reports Server (NTRS)

Goldman, Benjamin D.; Dowell, Earl H.; Scott, Robert C.

2015-01-01

Conical shell theory and a supersonic potential flow aerodynamic theory are used to study the nonlinear pressure buckling and aeroelastic limit cycle behavior of the thermal protection system for NASA's Hypersonic Inflatable Aerodynamic Decelerator. The structural model of the thermal protection system consists of an orthotropic conical shell of the Donnell type, resting on several circumferential elastic supports. Classical Piston Theory is used initially for the aerodynamic pressure, but was found to be insufficient at low supersonic Mach numbers. Transform methods are applied to the convected wave equation for potential flow, and a time-dependent aerodynamic pressure correction factor is obtained. The Lagrangian of the shell system is formulated in terms of the generalized coordinates for all displacements and the Rayleigh-Ritz method is used to derive the governing differential-algebraic equations of motion. Aeroelastic limit cycle oscillations and buckling deformations are calculated in the time domain using a Runge-Kutta method in MATLAB. Three conical shell geometries were considered in the present analysis: a 3-meter diameter 70 deg. cone, a 3.7-meter 70 deg. cone, and a 6-meter diameter 70 deg. cone. The 6-meter configuration was loaded statically and the results were compared with an experimental load test of a 6-meter HIAD. Though agreement between theoretical and experimental strains was poor, the circumferential wrinkling phenomena observed during the experiments was captured by the theory and axial deformations were qualitatively similar in shape. With Piston Theory aerodynamics, the nonlinear flutter dynamic pressures of the 3-meter configuration were in agreement with the values calculated using linear theory, and the limit cycle amplitudes were generally on the order of the shell thickness. The effect of axial tension was studied for this configuration, and increasing tension was found to decrease the limit cycle amplitudes when the circumferential elastic supports were neglected, but resulted in more complex behavior when the supports were included. The nominal flutter dynamic pressure of the 3.7-meter configuration was significantly lower than that of the 3-meter, and it was found that two sets of natural modes coalesce to flutter modes near the same dynamic pressure. This resulted in a significant drop in the limit cycle frequencies at higher dynamic pressures, where the flutter mode with the lower frequency becomes more critical. Pre-buckling pressure loads and the aerodynamic pressure correction factor were studied for all geometries, and these effects resulted in significantly lower flutter boundaries compared with Piston Theory alone. The maximum dynamic pressure predicted by aerodynamic simulations of a proposed 3.7-meter HIAD vehicle was still lower than any of the calculated flutter dynamic pressures, suggesting that aeroelastic effects for this vehicle are of little concern.

Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

PubMed

Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

2013-05-01

Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian.

Transport properties of Sb doped Si nanowires

NASA Astrophysics Data System (ADS)

Nukala, Prathyusha; Sapkota, Gopal; Gali, Pradeep; Usha, Philipose

2011-10-01

n-type Si nanowires were synthesized at ambient pressure using SiCl4 as Si source and Sb source as the dopant. Sb doping of 3-4 wt % was achieved through a post growth diffusion technique. The nanowires were found to have an amorphous oxide shell that developed post-growth; the thickness of the shell is estimated to be about 3-4 nm. The composition of the amorphous shell covering the crystalline Si core was determined by Raman spectroscopy, with evidence that the shell was an amorphous oxide layer. Optical characterization of the as-grown nanowires showed green emission, attributed to the presence of the oxide shell covering the Si nanowire core. Etching of the oxide shell was found to decrease the intensity of this green emission. A single undoped Si nanowire contacted in an FET type configuration was found to be p-type with channel mobility of 20 cm^2V-1S-1. Sb doped Si nanowires exhibited n-type behavior, compensating for the holes in the undoped nanowire. The doped nanowires had carrier mobility and concentration of 160 cm^2V-1S-1 and 9.6 x 10^18cm-3 respectively.

Open source integrated modeling environment Delta Shell

NASA Astrophysics Data System (ADS)

Donchyts, G.; Baart, F.; Jagers, B.; van Putten, H.

2012-04-01

In the last decade, integrated modelling has become a very popular topic in environmental modelling since it helps solving problems, which is difficult to model using a single model. However, managing complexity of integrated models and minimizing time required for their setup remains a challenging task. The integrated modelling environment Delta Shell simplifies this task. The software components of Delta Shell are easy to reuse separately from each other as well as a part of integrated environment that can run in a command-line or a graphical user interface mode. The most components of the Delta Shell are developed using C# programming language and include libraries used to define, save and visualize various scientific data structures as well as coupled model configurations. Here we present two examples showing how Delta Shell simplifies process of setting up integrated models from the end user and developer perspectives. The first example shows coupling of a rainfall-runoff, a river flow and a run-time control models. The second example shows how coastal morphological database integrates with the coastal morphological model (XBeach) and a custom nourishment designer. Delta Shell is also available as open-source software released under LGPL license and accessible via http://oss.deltares.nl.

High-temperature ceramic heat exchanger element for a solar thermal receiver

NASA Technical Reports Server (NTRS)

Strumpf, H. J.; Kotchick, D. M.; Coombs, M. G.

1982-01-01

A study was performed by AiResearch Manufacturing Company, a division of The Garrett Corporation, on the development a high-temperature ceramic heat exchanger element to be integrated into a solar receiver producing heated air. A number of conceptual designs were developed for heat exchanger elements of differing configuration. These were evaluated with respect to thermal performance, pressure drop, structural integrity, and fabricability. The final design selection identified a finned ceramic shell as the most favorable concept. The shell is surrounded by a larger metallic shell. The flanges of the two shells are sealed to provide a leak-tight pressure vessel. The ceramic shell is to be fabricated by an innovative combination of slip casting the receiver walls and precision casting the heat transfer finned plates. The fins are bonded to the shell during firing. The unit is sized to produce 2150 F ar at 2.7 atm pressure, with a pressure drop of about 2 percent of the inlet pressure. This size is compatible with a solar collector providing a receiver input of 85 kw(th). Fabrication of a one-half scale demonstrator ceramic receiver has been completed.

Transmission electron microscopy of unstained hybrid Au nanoparticles capped with PPAA (plasma-poly-allylamine): structure and electron irradiation effects.

PubMed

Gontard, Lionel C; Fernández, Asunción; Dunin-Borkowski, Rafal E; Kasama, Takeshi; Lozano-Pérez, Sergio; Lucas, Stéphane

2014-12-01

Hybrid (organic shell-inorganic core) nanoparticles have important applications in nanomedicine. Although the inorganic components of hybrid nanoparticles can be characterized readily using conventional transmission electron microscopy (TEM) techniques, the structural and chemical arrangement of the organic molecular components remains largely unknown. Here, we apply TEM to the physico-chemical characterization of Au nanoparticles that are coated with plasma-polymerized-allylamine, an organic compound with the formula C3H5NH2. We discuss the use of energy-filtered TEM in the low-energy-loss range as a contrast enhancement mechanism for imaging the organic shells of such particles. We also study electron-beam-induced crystallization and amorphization of the shells and the formation of graphitic-like layers that contain both C and N. The resistance of the samples to irradiation by high-energy electrons, which is relevant for optical tuning and for understanding the degree to which such hybrid nanostructures are stable in the presence of biomedical radiation, is also discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

Ultralow energy calibration of LUX detector using Xe 127 electron capture

DOE PAGES

Akerib, D. S.; Alsum, S.; Araújo, H. M.; ...

2017-12-01

We report an absolute calibration of the ionization yields(more » $$\\textit{Q$$_y$})$ and fluctuations for electronic recoil events in liquid xenon at discrete energies between 186 eV and 33.2 keV. The average electric field applied across the liquid xenon target is 180 V/cm. The data are obtained using low energy $$^{127}$$Xe electron capture decay events from the 95.0-day first run from LUX (WS2013) in search of Weakly Interacting Massive Particles (WIMPs). The sequence of gamma-ray and X-ray cascades associated with $$^{127}$$I de-excitations produces clearly identified 2-vertex events in the LUX detector. We observe the K- (binding energy, 33.2 keV), L- (5.2 keV), M- (1.1 keV), and N- (186 eV) shell cascade events and verify that the relative ratio of observed events for each shell agrees with calculations. The N-shell cascade analysis includes single extracted electron (SE) events and represents the lowest-energy electronic recoil $$\\textit{in situ}$$ measurements that have been explored in liquid xenon.« less

Ultralow energy calibration of LUX detector using Xe 127 electron capture

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

Akerib, D. S.; Alsum, S.; Araújo, H. M.

We report an absolute calibration of the ionization yields (Q y) and fluctuations for electronic recoil events in liquid xenon at discrete energies between 186 eV and 33.2 keV. The average electric field applied across the liquid xenon target is 180 V/cm. The data are obtained using low energy 127Xe electron capture decay events from the 95.0-day first run from LUX (WS2013) in search of weakly interacting massive particles. The sequence of gamma-ray and x-ray cascades associated with 127I deexcitations produces clearly identified two-vertex events in the LUX detector. We observe the K-(binding energy, 33.2 keV), L-(5.2 keV), M-(1.1 keV),more » and N-(186 eV) shell cascade events and verify that the relative ratio of observed events for each shell agrees with calculations. In conclusion, the N-shell cascade analysis includes single extracted electron (SE) events and represents the lowest-energy electronic recoil in situ measurements that have been explored in liquid xenon.« less

Ultralow energy calibration of LUX detector using Xe 127 electron capture

NASA Astrophysics Data System (ADS)

Akerib, D. S.; Alsum, S.; Araújo, H. M.; Bai, X.; Bailey, A. J.; Balajthy, J.; Beltrame, P.; Bernard, E. P.; Bernstein, A.; Biesiadzinski, T. P.; Boulton, E. M.; Brás, P.; Byram, D.; Cahn, S. B.; Carmona-Benitez, M. C.; Chan, C.; Currie, A.; Cutter, J. E.; Davison, T. J. R.; Dobi, A.; Druszkiewicz, E.; Edwards, B. N.; Fallon, S. R.; Fan, A.; Fiorucci, S.; Gaitskell, R. J.; Genovesi, J.; Ghag, C.; Gilchriese, M. G. D.; Hall, C. R.; Hanhardt, M.; Haselschwardt, S. J.; Hertel, S. A.; Hogan, D. P.; Horn, M.; Huang, D. Q.; Ignarra, C. M.; Jacobsen, R. G.; Ji, W.; Kamdin, K.; Kazkaz, K.; Khaitan, D.; Knoche, R.; Larsen, N. A.; Lenardo, B. G.; Lesko, K. T.; Lindote, A.; Lopes, M. I.; Manalaysay, A.; Mannino, R. L.; Marzioni, M. F.; McKinsey, D. N.; Mei, D.-M.; Mock, J.; Moongweluwan, M.; Morad, J. A.; Murphy, A. St. J.; Nehrkorn, C.; Nelson, H. N.; Neves, F.; O'Sullivan, K.; Oliver-Mallory, K. C.; Palladino, K. J.; Pease, E. K.; Rhyne, C.; Shaw, S.; Shutt, T. A.; Silva, C.; Solmaz, M.; Solovov, V. N.; Sorensen, P.; Sumner, T. J.; Szydagis, M.; Taylor, D. J.; Taylor, W. C.; Tennyson, B. P.; Terman, P. A.; Tiedt, D. R.; To, W. H.; Tripathi, M.; Tvrznikova, L.; Uvarov, S.; Velan, V.; Verbus, J. R.; Webb, R. C.; White, J. T.; Whitis, T. J.; Witherell, M. S.; Wolfs, F. L. H.; Xu, J.; Yazdani, K.; Young, S. K.; Zhang, C.

2017-12-01

We report an absolute calibration of the ionization yields (Qy ) and fluctuations for electronic recoil events in liquid xenon at discrete energies between 186 eV and 33.2 keV. The average electric field applied across the liquid xenon target is 180 V /cm . The data are obtained using low energy Xe 127 electron capture decay events from the 95.0-day first run from LUX (WS2013) in search of weakly interacting massive particles. The sequence of gamma-ray and x-ray cascades associated with I 127 deexcitations produces clearly identified two-vertex events in the LUX detector. We observe the K-(binding energy, 33.2 keV), L-(5.2 keV), M-(1.1 keV), and N-(186 eV) shell cascade events and verify that the relative ratio of observed events for each shell agrees with calculations. The N-shell cascade analysis includes single extracted electron (SE) events and represents the lowest-energy electronic recoil in situ measurements that have been explored in liquid xenon.

Electron Impact K-shell Ionization of Atomic Targets

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Alfaz Uddin, M.; Patoary, A. A. R.

2008-05-01

In spite of considerable progress -both theoretically and experimentally- recently in evaluating accurate K-shell ionization cross sections that play a decisive role for quantitative analyses using (i) electron probe microanalysis, (ii) Auger electron spectroscopy and (iii) electron energy loss spectra, attempts are still continuing to search for a model that can easily generate reliable cross sections for a wide range of energies and for various targets needed for plasma modeling code We report few modifications of the widely used binary encounter approximation (BEA) [1,2] and have tested by evaluating the electron impact K-shell ionization of few neutral targets at various projectile energies. Details will be presented at the meeting. [1] M. Gryziniski, Phys. Rev. A 138, 336 (1965); [2] L. Vriens, Proc. Phys. Soc. (London) 89, 13, (1966). [3M. A. Uddin , A. K. F. Haque, M. M. Billah, A. K. Basak, K, R, Karim and B. C. Saha, ,Phys. Rev. A 71,032715 (2005); [4] M. A. Uddin, A. K. Basak, and B. C. Saha, Int. J. Quan. Chem 100, 184 (2004).

Ultralow energy calibration of LUX detector using Xe 127 electron capture

DOE PAGES

Akerib, D. S.; Alsum, S.; Araújo, H. M.; ...

2017-12-28

We report an absolute calibration of the ionization yields (Q y) and fluctuations for electronic recoil events in liquid xenon at discrete energies between 186 eV and 33.2 keV. The average electric field applied across the liquid xenon target is 180 V/cm. The data are obtained using low energy 127Xe electron capture decay events from the 95.0-day first run from LUX (WS2013) in search of weakly interacting massive particles. The sequence of gamma-ray and x-ray cascades associated with 127I deexcitations produces clearly identified two-vertex events in the LUX detector. We observe the K-(binding energy, 33.2 keV), L-(5.2 keV), M-(1.1 keV),more » and N-(186 eV) shell cascade events and verify that the relative ratio of observed events for each shell agrees with calculations. In conclusion, the N-shell cascade analysis includes single extracted electron (SE) events and represents the lowest-energy electronic recoil in situ measurements that have been explored in liquid xenon.« less

Fabrication of Fe{sub 3}O{sub 4}@CuO core-shell from MOF based materials and its antibacterial activity

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

Rajabi, S.K.; Sohrabnezhad, Sh., E-mail: sohrabnezhad@guilan.ac.ir; Ghafourian, S.

Magnetic Fe{sub 3}O{sub 4}@CuO nanocomposite with a core/shell structure was successfully synthesized via direct calcinations of magnetic Fe{sub 3}O{sub 4}@HKUST-1 in air atmosphere. The morphology, structure, magnetic and porous properties of the as-synthesized nano composites were characterized by using scanning electron microscope (SEM), transmission electron microscopy (TEM), powder X-ray diffraction (PXRD), and vibration sample magnetometer (VSM). The results showed that the nanocomposite material included a Fe{sub 3}O{sub 4} core and a CuO shell. The Fe{sub 3}O{sub 4}@CuO core-shell can be separated easily from the medium by a small magnet. The antibacterial activity of Fe{sub 3}O{sub 4}-CuO core-shell was investigated againstmore » gram-positive and gram-negative bacteria. A new mechanism was proposed for inactivation of bacteria over the prepared sample. It was demonstrated that the core-shell exhibit recyclable antibacterial activity, acting as an ideal long-acting antibacterial agent. - Graphical abstract: Fe{sub 3}O{sub 4}@CuO core-shell release of copper ions. These Cu{sup 2+} ions were responsible for the exhibited antibacterial activity. - Highlights: • The Fe{sub 3}O{sub 4}@CuO core-shell was prepared by MOF method. • This is the first study of antibacterial activity of core-shell consist of CuO and Fe{sub 3}O{sub 4}. • The core-shell can be reused effectively. • Core-shell was separated from the reaction solution by external magnetic field.« less

Synthesis and cytotoxicity study of magnesium ferrite-gold core-shell nanoparticles.

PubMed

Nonkumwong, Jeeranan; Pakawanit, Phakkhananan; Wipatanawin, Angkana; Jantaratana, Pongsakorn; Ananta, Supon; Srisombat, Laongnuan

2016-04-01

In this work, the core-magnesium ferrite (MgFe2O4) nanoparticles were prepared by hydrothermal technique. Completed gold (Au) shell coating on the surfaces of MgFe2O4 nanoparticles was obtained by varying core/shell ratios via a reduction method. Phase identification, morphological evolution, optical properties, magnetic properties and cytotoxicity to mammalian cells of these MgFe2O4 core coated with Au nanoparticles were examined by using a combination of X-ray diffraction, scanning electron microscopy, transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy, UV-visible spectroscopy (UV-vis), vibrating sample magnetometry and resazurin microplate assay techniques. In general, TEM images revealed different sizes of the core-shell nanoparticles generated from various core/shell ratios and confirmed the completed Au shell coating on MgFe2O4 core nanoparticles via suitable core/shell ratio with particle size less than 100 nm. The core-shell nanoparticle size and the quality of coating influence the optical properties of the products. The UV-vis spectra of complete coated MgFe2O4-Au core-shell nanoparticles exhibit the absorption bands in the near-Infrared (NIR) region indicating high potential for therapeutic applications. Based on the magnetic property measurement, it was found that the obtained MgFe2O4-Au core-shell nanoparticles still exhibit superparamagnetism with lower saturation magnetization value, compared with MgFe2O4 core. Both of MgFe2O4 and MgFe2O4-Au core-shell also showed in vitro non-cytotoxicity to mouse areola fibroblast (L-929) cell line. Copyright © 2015 Elsevier B.V. All rights reserved.

An Empirical Model of Radiation Belt Electron Pitch Angle Distributions Based On Van Allen Probes Measurements

NASA Astrophysics Data System (ADS)

Zhao, H.; Friedel, R. H. W.; Chen, Y.; Reeves, G. D.; Baker, D. N.; Li, X.; Jaynes, A. N.; Kanekal, S. G.; Claudepierre, S. G.; Fennell, J. F.; Blake, J. B.; Spence, H. E.

2018-05-01

Based on over 4 years of Van Allen Probes measurements, an empirical model of radiation belt electron equatorial pitch angle distribution (PAD) is constructed. The model, developed by fitting electron PADs with Legendre polynomials, provides the statistical PADs as a function of L-shell (L = 1-6), magnetic local time, electron energy ( 30 keV to 5.2 MeV), and geomagnetic activity (represented by the Dst index) and is also the first empirical PAD model in the inner belt and slot region. For megaelectron volt electrons, model results show more significant day-night PAD asymmetry of electrons with higher energies and during disturbed times, which is caused by geomagnetic field configuration and flux radial gradient changes. Steeper PADs with higher fluxes around 90° pitch angle and lower fluxes at lower pitch angles for higher-energy electrons and during active times are also present, which could be due to electromagnetic ion cyclotron wave scattering. For hundreds of kiloelectron volt electrons, cap PADs are generally present in the slot region during quiet times and their energy-dependent features are consistent with hiss wave scattering, while during active times, cap PADs are less significant especially at outer part of slot region, which could be due to the complex energizing and transport processes. The 90°-minimum PADs are persistently present in the inner belt and appear in the slot region during active times, and minima at 90° pitch angle are more significant for electrons with higher energies, which could be a critical evidence in identifying the underlying physical processes responsible for the formation of 90°-minimum PADs.

Coherent Extreme Ultraviolet Generation and Surface Studies Using Ultraviolet Excimer Lasers.

DTIC Science & Technology

1986-02-10

of Outer-Shell Electrons" 7. "A Theoretical Model of Inner-Shell ......................... 30 A Excitation by Outer-Snell Electrons" E. "Anomalous...rays are feasible. Our work involves a program of activities, involving both experimental and theoretical components, to explore the physical... theoretical effort con- centrating on the character of high order multiquantum coupling in the inten- sity regime above 1017 WcM2 . In addition

Nanoclusters as a new family of high temperature superconductors (Conference Presentation)

NASA Astrophysics Data System (ADS)

Halder, Avik; Kresin, Vitaly V.

2017-03-01

Electrons in metal clusters organize into quantum shells, akin to atomic shells in the periodic table. Such nanoparticles are referred to as "superatoms". The electronic shell levels are highly degenerate giving rise to sharp peaks in the density of states, which can enable exceptionally strong electron pairing in certain clusters containing tens to hundreds of atoms. A spectroscopic investigation of size - resolved aluminum nanoclusters has revealed a sharp rise in the density of states near the Fermi level as the temperature decreases towards 100 K. The effect is especially prominent in the closed-shell "magic" cluster Al66 [1, 2]. The characteristics of this behavior are fully consistent with a pairing transition, implying a high temperature superconducting state with Tc < 100K. This value exceeds that of bulk aluminum by two orders of magnitude. As a new class of high-temperature superconductors, such metal nanocluster particles are promising building blocks for high-Tc materials, devices, and networks. ---------- 1. Halder, A., Liang, A., Kresin, V. V. A novel feature in aluminum cluster photoionization spectra and possibility of electron pairing at T 100K. Nano Lett 15, 1410 - 1413 (2015) 2. Halder, A., Kresin, V. V. A transition in the density of states of metal "superatom" nanoclusters and evidence for superconducting pairing at T 100K. Phys. Rev. B 92, 214506 (2015).

Photoionization of Ne Atoms and Ne + Ions Near the K Edge: PrecisionSpectroscopy and Absolute Cross-sections

DOE PAGES

Müller, Alfred; Bernhardt, Dietrich; Borovik, Alexander; ...

2017-02-17

Single, double, and triple photoionization of Ne + ions by single photons have been investigated at the synchrotron radiation source PETRA III in Hamburg, Germany. Absolute cross-sections were measured by employing the photon-ion merged-beams technique. Photon energies were between about 840 and 930 eV, covering the range from the lowest-energy resonances associated with the excitation of one single K-shell electron up to double excitations involving one K- and one L-shell electron, well beyond the K-shell ionization threshold. Also, photoionization of neutral Ne was investigated just below the K edge. The chosen photon energy bandwidths were between 32 and 500 meV,more » facilitating the determination of natural line widths. The uncertainty of the energy scale is estimated to be 0.2 eV. For comparison with existing theoretical calculations, astrophysically relevant photoabsorption cross-sections were inferred by summing the measured partial ionization channels. Discussion of the observed resonances in the different final ionization channels reveals the presence of complex Auger-decay mechanisms. The ejection of three electrons from the lowest K-shell-excited Ne + (1s2s 2p 6 2S 1/2) level, for example, requires cooperative interaction of at least four electrons.« less

Direct observation and analysis of york-shell materials using low-voltage high-resolution scanning electron microscopy: Nanometal-particles encapsulated in metal-oxide, carbon, and polymer

NASA Astrophysics Data System (ADS)

Asahina, Shunsuke; Suga, Mitsuo; Takahashi, Hideyuki; Young Jeong, Hu; Galeano, Carolina; Schüth, Ferdi; Terasaki, Osamu

2014-11-01

Nanometal particles show characteristic features in chemical and physical properties depending on their sizes and shapes. For keeping and further enhancing their features, the particles should be protected from coalescence or degradation. One approach is to encapsulate the nanometal particles inside pores with chemically inert or functional materials, such as carbon, polymer, and metal oxides, which contain mesopores to allow permeation of only chemicals not the nanometal particles. Recently developed low-voltage high-resolution scanning electron microscopy was applied to the study of structural, chemical, and electron state of both nanometal particles and encapsulating materials in yolk-shell materials of Au@C, Ru/Pt@C, Au@TiO2, and Pt@Polymer. Progresses in the following categories were shown for the yolk-shell materials: (i) resolution of topographic image contrast by secondary electrons, of atomic-number contrast by back-scattered electrons, and of elemental mapping by X-ray energy dispersive spectroscopy; (ii) sample preparation for observing internal structures; and (iii) X-ray spectroscopy such as soft X-ray emission spectroscopy. Transmission electron microscopy was also used for characterization of Au@C.

Geometric screening of core/shell hydrogel microcapsules using a tapered microchannel with interdigitated electrodes.

PubMed

Niu, Ye; Qi, Lin; Zhang, Fen; Zhao, Yi

2018-07-30

Core/shell hydrogel microcapsules attract increasing research attention due to their potentials in tissue engineering, food engineering, and drug delivery. Current approaches for generating core/shell hydrogel microcapsules suffer from large geometric variations. Geometrically defective core/shell microcapsules need to be removed before further use. High-throughput geometric characterization of such core/shell microcapsules is therefore necessary. In this work, a continuous-flow device was developed to measure the geometric properties of microcapsules with a hydrogel shell and an aqueous core. The microcapsules were pumped through a tapered microchannel patterned with an array of interdigitated microelectrodes. The geometric parameters (the shell thickness and the diameter) were derived from the displacement profiles of the microcapsules. The results show that this approach can successfully distinguish all unencapsulated microparticles. The geometric properties of core/shell microcapsules can be determined with high accuracy. The efficacy of this method was demonstrated through a drug releasing experiment where the optimization of the electrospray process based on geometric screening can lead to controlled and extended drug releasing profiles. This method does not require high-speed optical systems, simplifying the system configuration and making it an indeed miniaturized device. The throughput of up to 584 microcapsules per minute was achieved. This study provides a powerful tool for screening core/shell hydrogel microcapsules and is expected to facilitate the applications of these microcapsules in various fields. Copyright © 2018 Elsevier B.V. All rights reserved.

The microscopic Z-pinch process of current-carrying rarefied deuterium plasma shell

NASA Astrophysics Data System (ADS)

Ning, Cheng; Feng, Zhixing; Xue, Chuang; Li, Baiwen

2015-02-01

For insight into the microscopic mechanism of Z-pinch dynamic processes, a code of two-dimensional particle-in-cell (PIC) simulation has been developed in cylindrical coordinates. In principle, the Z-pinch of current-carrying rarefied deuterium plasma shell has been simulated by means of this code. Many results related to the microscopic processes of the Z-pinch are obtained. They include the spatio-temporal distributions of electromagnetic field, current density, forces experienced by the ions and electrons, positions and energy distributions of particles, and trailing mass and current. In radial direction, the electric and magnetic forces exerted on the electrons are comparable in magnitude, while the forces exerted on the ions are mainly the electric forces. So in the Z-pinch process, the electrons are first accelerated in Z direction and get higher velocities; then, they are driven inwards to the axis at the same time by the radial magnetic forces (i.e., Lorentz forces) of them. That causes the separations between the electrons and ions because the ion mass is much larger than the electron's, and in turn a strong electrostatic field is produced. The produced electrostatic field attracts the ions to move towards the electrons. When the electrons are driven along the radial direction to arrive at the axis, they shortly move inversely due to the static repellency among them and their tiny mass, while the ions continue to move inertially inwards, and later get into stagnation, and finally scatter outwards. Near the stagnation, the energies of the deuterium ions mostly range from 0.3 to 6 keV, while the electron energies are mostly from 5 to 35 keV. The radial components, which can contribute to the pinched plasma temperature, of the most probable energies of electron and ion at the stagnation are comparable to the Bennett equilibrium temperature (about 1 keV), and also to the highest temperatures of electron and ion obtained in one dimensional radiation magnetohydrodynamic simulation of the plasma shell Z-pinch. The trailing mass is about 20% of the total mass of the shell, and the maximum trailing current is about 7% of the driven current under our trailing definition. Our PIC simulation also demonstrates that the plasma shell first experiences a snow-plow like implosion process, which is relatively stable.

K-Shell Photoabsorption and Photoionisation of Trace Elements I. Isoelectronic Sequences With Electron Number 3< or = N < or = 11

NASA Technical Reports Server (NTRS)

Palmeri, P.; Quinet, P.; Mendoza, C.; Bautista, M. A.; Witthoeft, M. C.; Kallman, T. R.

2016-01-01

Context. With the recent launching of the Hitomi X-ray space observatory, K lines and edges of chemical elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn, can be resolved and used to determine important properties of supernova remnants, galaxy clusters and accreting black holes and neutron stars.Aims. The second stage of the present ongoing project involves the computation of the accurate photoabsorption and photoionisation cross sections required to interpret the X-ray spectra of such trace elements.Methods. Depending on target complexity and computer tractability, ground-state cross sections are computed either with the close-coupling Breit-Pauli R-matrix method or with the autostructure atomic structure code in the isolated-resonance approximation. The intermediate-coupling scheme is used whenever possible. In order to determine a realistic K-edge behaviour for each species, both radiative and Auger dampings are taken into account, the latter being included in the R-matrix formalism by means of an optical potential.Results. Photoabsorption and total and partial photoionisation cross sections are reported for isoelectronic sequences with electron numbers 3< or = N< or = 11. The Na sequence (N=11) is used to estimate the contributions from configurations with a 2s hole (i.e. [2s]) and those containing 3d orbitals, which will be crucial when considering sequences with N 11.Conclusions. It is found that the [2s/u] configurations must be included in the target representations of species with N> 11 as they contribute significantly to the monotonic background of the cross section between the L and K edges. Configurations with 3d orbitals are important in rendering an accurate L edge, but they can be practically neglected in the K-edge region.

Hard sphere packings within cylinders.

PubMed

Fu, Lin; Steinhardt, William; Zhao, Hao; Socolar, Joshua E S; Charbonneau, Patrick

2016-03-07

Arrangements of identical hard spheres confined to a cylinder with hard walls have been used to model experimental systems, such as fullerenes in nanotubes and colloidal wire assembly. Finding the densest configurations, called close packings, of hard spheres of diameter σ in a cylinder of diameter D is a purely geometric problem that grows increasingly complex as D/σ increases, and little is thus known about the regime for D > 2.873σ. In this work, we extend the identification of close packings up to D = 4.00σ by adapting Torquato-Jiao's adaptive-shrinking-cell formulation and sequential-linear-programming (SLP) technique. We identify 17 new structures, almost all of them chiral. Beyond D ≈ 2.85σ, most of the structures consist of an outer shell and an inner core that compete for being close packed. In some cases, the shell adopts its own maximum density configuration, and the stacking of core spheres within it is quasiperiodic. In other cases, an interplay between the two components is observed, which may result in simple periodic structures. In yet other cases, the very distinction between the core and shell vanishes, resulting in more exotic packing geometries, including some that are three-dimensional extensions of structures obtained from packing hard disks in a circle.

Role of atomistic structure in the stochastic nature of conductivity in substoichiometric tantalum pentoxide

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

Bondi, Robert J., E-mail: rjbondi@sandia.gov; Fox, Brian P.; Marinella, Matthew J.

2016-03-28

First-principles calculations of electrical conductivity (σ{sub o}) are revisited to determine the atomistic origin of its stochasticity in a distribution generated from sampling 14 ab-initio molecular dynamics configurations from 10 independently quenched models (n = 140) of substoichiometric amorphous Ta{sub 2}O{sub 5}, where each structure contains a neutral O monovacancy (V{sub O}{sup 0}). Structural analysis revealed a distinct minimum Ta-Ta separation (dimer/trimer) corresponding to each V{sub O}{sup 0} location. Bader charge decomposition using a commonality analysis approach based on the σ{sub o} distribution extremes revealed nanostructural signatures indicating that both the magnitude and distribution of cationic charge on the Ta subnetwork havemore » a profound influence on σ{sub o}. Furthermore, visualization of local defect structures and their electron densities reinforces these conclusions and suggests σ{sub o} in the amorphous oxide is best suppressed by a highly charged, compact Ta cation shell that effectively screens and minimizes localized V{sub O}{sup 0} interaction with the a-Ta{sub 2}O{sub 5} network; conversely, delocalization of V{sub O}{sup 0} corresponds to metallic character and high σ{sub o}. The random network of a-Ta{sub 2}O{sub 5} provides countless variations of an ionic configuration scaffold in which small perturbations affect the electronic charge distribution and result in a fixed-stoichiometry distribution of σ{sub o}; consequently, precisely controlled and highly repeatable oxide fabrication processes are likely paramount for advancement of resistive memory technologies.« less

Sonoluminescence in an Acoustically Levitated Water Filled Shell

NASA Astrophysics Data System (ADS)

Rivera, P. J.; Stephens, R. B.; Jones, J. P.

1998-11-01

The possibility of using shells levitated by acoustic waves to improve the conditions to study sonoluminescence was conducted. Single bubble sonoluminescence (SBSL) was generated using a 2 mm diameter water filled plastic shell, supported in air with 1 MHz sound waves. The bubble was generated and compressed with a separate transducer emitting pulsed 5 MHz acoustic waves which were focussed on the center of the suspended shell. This approach is considerably different from the typical generation technique of SBSL in that the acoustic power is coupled through the air rather than by a solid bond to the container. With this configuration, the water container can be substantially reduced in size and the luminescence pulse rate is probably not connected with cavity resonances. As a result, optical access to the spark is improved, water attenuation is reduced (water thickness ~1 mm), and repetition rate can be considerably higher. This geometry presents problems and opportunities in controlling the gas content and temperature of the water. It might also be sensitive to the perfection of the enclosing plastic shell, so success is erratic. Details will be discussed.

An Aeroelastic Evaluation of the Flexible Thermal Protection System for an Inatable Aerodynamic Decelerator

NASA Astrophysics Data System (ADS)

Goldman, Benjamin D.

The purpose of this dissertation is to study the aeroelastic stability of a proposed flexible thermal protection system (FTPS) for the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). A flat, square FTPS coupon exhibits violent oscillations during experimental aerothermal testing in NASA's 8 Foot High Temperature Tunnel, leading to catastrophic failure. The behavior of the structural response suggested that aeroelastic flutter may be the primary instability mechanism, prompting further experimental investigation and theoretical model development. Using Von Karman's plate theory for the panel-like structure and piston theory aerodynamics, a set of aeroelastic models were developed and limit cycle oscillations (LCOs) were calculated at the tunnel flow conditions. Similarities in frequency content of the theoretical and experimental responses indicated that the observed FTPS oscillations were likely aeroelastic in nature, specifically LCO/flutter. While the coupon models can be used for comparison with tunnel tests, they cannot predict accurately the aeroelastic behavior of the FTPS in atmospheric flight. This is because the geometry of the flight vehicle is no longer a flat plate, but rather (approximately) a conical shell. In the second phase of this work, linearized Donnell conical shell theory and piston theory aerodynamics are used to calculate natural modes of vibration and flutter dynamic pressures for various structural models composed of one or more conical shells resting on several circumferential elastic supports. When the flight vehicle is approximated as a single conical shell without elastic supports, asymmetric flutter in many circumferential waves is observed. When the elastic supports are included, the shell flutters symmetrically in zero circumferential waves. Structural damping is found to be important in this case, as "hump-mode" flutter is possible. Aeroelastic models that consider the individual FTPS layers as separate shells exhibit asymmetric flutter at high dynamic pressures relative to the single shell models. Parameter studies also examine the effects of tension, shear modulus reduction, and elastic support stiffness. Limitations of a linear structural model and piston theory aerodynamics prompted a more elaborate evaluation of the flight configuration. Using nonlinear Donnell conical shell theory for the FTPS structure, the pressure buckling and aeroelastic limit cycle oscillations were studied for a single elastically-supported conical shell. While piston theory was used initially, a time-dependent correction factor was derived using transform methods and potential flow theory to calculate more accurately the low Mach number supersonic flow. Three conical shell geometries were considered: a 3-meter diameter 70° shell, a 3.7-meter 70° shell, and a 6-meter diameter 70° shell. The 6-meter configuration was loaded statically and the results were compared with an experimental load test of a 6-meter HIAD vehicle. Though agreement between theoretical and experimental strains was poor, circumferential wrinkling phenomena observed during the experiments was captured by the theory and axial deformations were qualitatively similar in shape. With piston theory aerodynamics, the nonlinear flutter dynamic pressures of the 3-meter configuration were in agreement with the values calculated using linear theory, and the limit cycle amplitudes were generally on the order of the shell thickness. Pre-buckling pressure loads and the aerodynamic pressure correction factor were studied for all geometries, and these effects resulted in significantly lower flutter boundaries compared with piston theory alone. In the final phase of this work, the existing linear and nonlinear FTPS shell models were coupled with NASA's FUN3D Reynolds Averaged Navier Stokes CFD code, allowing for the most physically realistic flight predictions. For the linear shell structural model, the elastically-supported shell natural modes were mapped to a CFD grid of a 6-meter HIAD vehicle, and a linear structural dynamics solver internal to the CFD code was used to compute the aeroelastic response. Aerodynamic parameters for a proposed HIAD re-entry trajectory were obtained, and aeroelastic solutions were calculated at three points in the trajectory: Mach 1, Mach 2, and Mach 11 (peak dynamic pressure). No flutter was found at any of these conditions using the linear method, though oscillations (of uncertain origin) on the order of the shell thickness may be possible in the transonic regime. For the nonlinear shell structural model, a set of assumed sinusoidal modes were mapped to the CFD grid, and the linear structural dynamics equations were replaced by a nonlinear ODE solver for the conical shell equations. Successful calculation and restart of the nonlinear dynamic aeroelastic solutions was demonstrated. Preliminary results indicated that dynamic instabilities may be possible at Mach 1 and 2, with a completely stable solution at Mach 11, though further study is needed. A major benefit of this implementation is that the coefficients and mode shapes for the nonlinear conical shell may be replaced with those of other types of structures, greatly expanding the aeroelastic capabilities of FUN3D.

Preparation and recognition of surface molecularly imprinted core-shell microbeads for protein in aqueous solutions

NASA Astrophysics Data System (ADS)

Lu, Yan; Yan, Chang-Ling; Gao, Shu-Yan

2009-04-01

In this paper, a surface molecular imprinting technique was reported for preparing core-shell microbeads of protein imprinting, and bovine hemoglobin or bovine serum albumin were used as model proteins for studying the imprinted core-shell microbeads. 3-Aminophenylboronic acid (APBA) was polymerized onto the surface of polystyrene microbead in the presence of the protein templates to create protein-imprinted core-shell microbeads. The various samples were characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS) and Brunauer-Emmett-Teller (BET) methods. The effect of pH on rebinding of the template hemoglobin, the specific binding and selective recognition were studied for the imprinted microbeads. The results show that the bovine hemoglobin-imprinted core-shell microbeads were successfully created. The shell was a sort of imprinted thin films with porous structure and larger surface areas. The imprinted microbeads have good selectivity for templates and high stability. Due to the recognition sites locating at or closing to the surface, these imprinted microbeads have good property of mass-transport. Unfortunately, the imprint technology was not successfully applied to imprinting bovine serum albumin (BSA).

Influence of Shell Thickness on the Performance of NiO-Based All-Inorganic Quantum Dot Light-Emitting Diodes.

PubMed

Wang, Ting; Zhu, Bingyan; Wang, Shuangpeng; Yuan, Qilin; Zhang, Han; Kang, Zhihui; Wang, Rong; Zhang, Hanzhuang; Ji, Wenyu

2018-05-02

The effect of shell thickness on the performance of all-inorganic quantum dot light-emitting diodes (QLEDs) is explored by employing a series of green quantum dots (QDs) (Zn x Cd 1- x Se/ZnS core/shell QDs with different ZnS shell thicknesses) as the emitters. ZnO nanoparticles and sol-gel NiO are employed as the electron and hole transport materials, respectively. Time-resolved and steady-state photoluminescence results indicate that positive charging processes might occur for the QDs deposited on NiO, which results in emission quenching of QDs and poor device performance. The thick shell outside the core in QDs not only largely suppresses the QD emission quenching but also effectively preserves the excitons in QDs from dissociation of electron-hole pairs when they are subjected to an electric field. The peak efficiency of 4.2 cd/A and maximum luminance of 4205 cd/m 2 are achieved for the device based on QDs with the thickest shells (∼4.2 nm). We anticipate that these results will spur progress toward the design and realization of efficient all-inorganic QLEDs as a platform for the QD-based full-colored displays.

PMMA/PS coaxial electrospinning: a statistical analysis on processing parameters

NASA Astrophysics Data System (ADS)

Rahmani, Shahrzad; Arefazar, Ahmad; Latifi, Masoud

2017-08-01

Coaxial electrospinning, as a versatile method for producing core-shell fibers, is known to be very sensitive to two classes of influential factors including material and processing parameters. Although coaxial electrospinning has been the focus of many studies, the effects of processing parameters on the outcomes of this method have not yet been well investigated. A good knowledge of the impacts of processing parameters and their interactions on coaxial electrospinning can make it possible to better control and optimize this process. Hence, in this study, the statistical technique of response surface method (RSM) using the design of experiments on four processing factors of voltage, distance, core and shell flow rates was applied. Transmission electron microscopy (TEM), scanning electron microscopy (SEM), oil immersion and Fluorescent microscopy were used to characterize fiber morphology. The core and shell diameters of fibers were measured and the effects of all factors and their interactions were discussed. Two polynomial models with acceptable R-squares were proposed to describe the core and shell diameters as functions of the processing parameters. Voltage and distance were recognized as the most significant and influential factors on shell diameter, while core diameter was mainly under the influence of core and shell flow rates besides the voltage.

Palladium-platinum core-shell electrocatalysts for oxygen reduction reaction prepared with the assistance of citric acid

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

Zhang, Lulu; Su, Dong; Zhu, Shangqian

Core–shell structure is a promising alternative to solid platinum (Pt) nanoparticles as electrocatalyst for oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). A simple method of preparing palladium (Pd)–platinum (Pt) core–shell catalysts (Pd@Pt/C) in a gram-batch was developed with the assistance of citric acid. The Pt shell deposition involves three different pathways: galvanic displacement reaction between Pd atoms and Pt cations, chemical reduction by citric acid, and reduction by negative charges on Pd surfaces. The uniform ultrathin (~0.4 nm) Pt shell was characterized by in situ X-ray diffraction (XRD) and high-angle annular dark-field scanning transmission electron microscopymore » (HAADF-STEM) images combined with electron energy loss spectroscopy (EELS). Compared with state-of-the-art Pt/C, the Pd@Pt/C core–shell catalyst showed 4 times higher Pt mass activity and much better durability upon potential cycling. As a result, both the mass activity and durability were comparable to that of Pd@Pt/C synthesized by a Cu-mediated-Pt-displacement method, which is more complicated and difficult for mass production.« less

Core-shell structured SiO2@YVO4:Dy3+/Sm3+ phosphor particles: sol-gel preparation and characterization.

PubMed

Wang, H; Yu, M; Lin, C K; Lin, J

2006-08-01

Spherical SiO(2) particles have been coated with YVO(4):Dy(3+)/Sm(3+) phosphor layers by a Pechini sol-gel process, leading to the formation of core-shell structured SiO(2)@YVO(4):Dy(3+)/Sm(3+) particles. X-ray diffraction (XRD), Fourier-transform IR spectroscopy, field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), photoluminescence (PL) spectra as well as lifetimes were used to characterize the resulting SiO(2)@YVO(4):Dy(3+)/Sm(3+) core-shell phosphors. The obtained core-shell phosphors have perfect spherical shape with narrow size distribution (average size ca. 300 nm), smooth surface and non-agglomeration. The thickness of shells could be easily controlled by changing the number of deposition cycles (20 nm for one deposition cycle). The core-shell particles show strong characteristic emission from Dy(3+) for SiO(2)@YVO(4):Dy(3+) and from Sm(3+) for SiO(2)@YVO(4):Sm(3+) due to an efficient energy transfer from YVO(4) host to them. The PL intensity of Dy(3+) and Sm(3+) increases with raising the annealing temperature and the number of coating cycles.

Template-Free Hydrothermal Synthesis, Mechanism, and Photocatalytic Properties of Core-Shell CeO2 Nanospheres

NASA Astrophysics Data System (ADS)

Li, Huijie; Meng, Fanming; Gong, Jinfeng; Fan, Zhenghua; Qin, Rui

2018-03-01

CeO2 nanospheres with the core-shell nanostructure have been successfully synthesized by a template-free hydrothermal method. The structures, morphologies and optical properties of core-shell CeO2 nanospheres were analyzed by X-ray diffraction (XRD), TG, Fourier transform infrared spectroscopy, XRD, EDS, SAED, scanning electron microscopy and transmission electron microscopy, UV-Vis diffuse reflectance spectra, Raman analyses. The degradation efficiencies of core-shell CeO2 nanospheres for methyl orange were as high as 93.49, 95.67 and 98.28% within 160 min, and the rates of photo degradation of methyl orange by core-shell CeO2 nanospheres under UV-light were 0.01693, 0.01782 and 0.02375 min-1. Methyl orange was degraded in photocatalytic oxidation processes, which mainly gave the credit to a large number of reactive species including h+, surface superoxide species ·O2 -, and ·OH radicals. The core-shell structure, small crystallite size and the conversion between Ce3+ and Ce4+ of CeO2 nanospheres were of importance for its catalytic activity. These results demonstrated the possibility of improving the efficient catalysts of the earth abundant CeO2 catalysts.

Synthesis and thermal stability of W/WS{sub 2} inorganic fullerene-like nanoparticles with core-shell structure

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

Chang Lianxia; Yang Haibin; Fu Wuyou

W/WS{sub 2} inorganic fullerene-like (IF) nanoparticles with core-shell structure are synthesized by the reaction of tungsten nanospheres and sulfur at relatively low temperatures (380-600 deg. C) under hydrogen atmosphere, in which tungsten nanospheres were prepared by wire electrical explosion method. Images of transmission electron microscopy and high-resolution transmission electron microscopy show that the composite particles are of core-shell structure with spherical shape and the shell thickness is about 10 nm. X-ray powder diffraction results indicate that the interlayer spacing of IF-WS{sub 2} shell decreases and approaches that of 2H-WS{sub 2} with increasing annealing temperatures, representing an expansion of 3.3-1.6%. Amore » mechanism of IF-WS{sub 2} formation via sulfur diffusion into fullerene nanoparticles is discussed. Thermal analysis shows that the nanoparticles obtained at different temperatures exhibit similar thermal stability and the onset temperature of oxidization is about 410 deg. C. Encapsulating hard tungsten core into IF-WS{sub 2} and the spherical shape of the core-shell structures may enhance their performance in tribological applications.« less

Facile green in situ synthesis of Mg/CuO core/shell nanoenergetic arrays with a superior heat-release property and long-term storage stability.

PubMed

Zhou, Xiang; Xu, Daguo; Zhang, Qiaobao; Lu, Jian; Zhang, Kaili

2013-08-14

We report a facile green method for the in situ synthesis of Mg/CuO core/shell nanoenergetic arrays on silicon, with Mg nanorods as the core and CuO as the shell. Mg nanorods are first prepared by glancing angle deposition. CuO is then deposited around the Mg nanorods by reactive magnetron sputtering to realize the core/shell structure. Various characterization techniques are used to investigate the prepared Mg/CuO core/shell nanoenergetic arrays, including scanning electron microscopy, transmission electron microscopy, X-ray energy dispersive spectroscopy, X-ray diffraction, and thermal analysis. Uniform mixing and intimate contact between the Mg nanorods and CuO are confirmed from both visual inspection of the morphological images and analyses of the heat-release curves. The nanoenergetic arrays exhibit a low-onset reaction temperature (∼300 °C) and high heat of reaction (∼3400 J/g). Most importantly, the nanoenergetic arrays possess long-term storage stability resulting from the stable CuO shell. This study provides a potential general strategy for the synthesis of various Mg nanorod-based stable nanoenergetic arrays.

Palladium-platinum core-shell electrocatalysts for oxygen reduction reaction prepared with the assistance of citric acid

DOE PAGES

Zhang, Lulu; Su, Dong; Zhu, Shangqian; ...

2016-04-26

Core–shell structure is a promising alternative to solid platinum (Pt) nanoparticles as electrocatalyst for oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). A simple method of preparing palladium (Pd)–platinum (Pt) core–shell catalysts (Pd@Pt/C) in a gram-batch was developed with the assistance of citric acid. The Pt shell deposition involves three different pathways: galvanic displacement reaction between Pd atoms and Pt cations, chemical reduction by citric acid, and reduction by negative charges on Pd surfaces. The uniform ultrathin (~0.4 nm) Pt shell was characterized by in situ X-ray diffraction (XRD) and high-angle annular dark-field scanning transmission electron microscopymore » (HAADF-STEM) images combined with electron energy loss spectroscopy (EELS). Compared with state-of-the-art Pt/C, the Pd@Pt/C core–shell catalyst showed 4 times higher Pt mass activity and much better durability upon potential cycling. As a result, both the mass activity and durability were comparable to that of Pd@Pt/C synthesized by a Cu-mediated-Pt-displacement method, which is more complicated and difficult for mass production.« less

Introduction of biotin or folic acid into polypyrrole magnetite core-shell nanoparticles

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

Nan, Alexandrina; Turcu, Rodica; Liebscher, Jürgen

2013-11-13

In order to contribute to the trend in contemporary research to develop magnetic core shell nanoparticles with better properties (reduced toxicity, high colloidal and chemical stability, wide scope of application) in straightforward and reproducible methods new core shell magnetic nanoparticles were developed based on polypyrrole shells functionalized with biotin and folic acid. Magnetite nanoparticles stabilized by sebacic acid were used as magnetic cores. The morphology of magnetite was determined by transmission electron microscopy TEM, while the chemical structure investigated by FT-IR.

Why Teach the Electron Configuration of the Elements as We Do?

ERIC Educational Resources Information Center

Millikan, Roger C.

1982-01-01

Discusses pros and cons of current methods of teaching electron configurations of elements. Offers alternative instructional strategies, suggesting that although tables of electron configurations are useful and in conjunction with periodic tables may help solve many problems, they should be included as reference material. (Author/JN)

ELECTRON-CAPTURE AND β-DECAY RATES FOR sd-SHELL NUCLEI IN STELLAR ENVIRONMENTS RELEVANT TO HIGH-DENSITY O–NE–MG CORES

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

Suzuki, Toshio; Toki, Hiroshi; Nomoto, Ken’ichi, E-mail: suzuki@phys.chs.nihon-u.ac.jp

Electron-capture and β-decay rates for nuclear pairs in the sd-shell are evaluated at high densities and high temperatures relevant to the final evolution of electron-degenerate O–Ne–Mg cores of stars with initial masses of 8–10 M{sub ⊙}. Electron capture induces a rapid contraction of the electron-degenerate O–Ne–Mg core. The outcome of rapid contraction depends on the evolutionary changes in the central density and temperature, which are determined by the competing processes of contraction, cooling, and heating. The fate of the stars is determined by these competitions, whether they end up with electron-capture supernovae or Fe core-collapse supernovae. Since the competing processes aremore » induced by electron capture and β-decay, the accurate weak rates are crucially important. The rates are obtained for pairs with A = 20, 23, 24, 25, and 27 by shell-model calculations in the sd-shell with the USDB Hamiltonian. Effects of Coulomb corrections on the rates are evaluated. The rates for pairs with A = 23 and 25 are important for nuclear Urca processes that determine the cooling rate of the O–Ne–Mg core, while those for pairs with A = 20 and 24 are important for the core contraction and heat generation rates in the core. We provide these nuclear rates at stellar environments in tables with fine enough meshes at various densities and temperatures for studies of astrophysical processes sensitive to the rates. In particular, the accurate rate tables are crucially important for the final fates of not only O–Ne–Mg cores but also a wider range of stars, such as C–O cores of lower-mass stars.« less

Influence of dimensionality and interface type on optical and electronic properties of CdS/ZnS core-shell nanocrystals—A first-principles study

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

Kocevski, V., E-mail: vancho.vk@gmail.com, E-mail: vancho.kocevski@physics.uu.se; Eriksson, O.; Gerard, C.

2015-10-28

Semiconducting nanocrystals (NCs) have become one of the leading materials in a variety of applications, mainly due to their size tunable band gap and high intensity emission. Their photoluminescence (PL) properties can be notably improved by capping the nanocrystals with a shell of another semiconductor, making core-shell structures. We focus our study on the CdS/ZnS core-shell nanocrystals that are closely related to extensively studied CdSe/CdS NCs, albeit exhibiting rather different photoluminescence properties. We employ density functional theory to investigate the changes in the electronic and optical properties of these nanocrystals with size, core/shell ratio, and interface structure between the coremore » and the shell. We have found that both the lowest unoccupied eigenstate (LUES) and the highest occupied eigenstate (HOES) wavefunction (WF) are localized in the core of the NCs, with the distribution of the LUES WF being more sensitive to the size and the core/shell ratio. We show that the radiative lifetimes are increasing, and the Coulomb interaction energies decrease with increasing NC size. Furthermore, we investigated the electronic and optical properties of the NCs with different interfaces between the core and the shell and different core types. We find that the different interfaces and core types have rather small influence on the band gaps and the absorption indexes, as well as on the confinement of the HOES and LUES WFs. Also the radiative lifetimes are found to be only slightly influenced by the different structural models. In addition, we compare these results with the previous results for CdSe/CdS NCs, reflecting the different PL properties of these two types of NCs. We argue that the difference in their Coulomb interaction energies is one of the main reasons for their distinct PL properties.« less

Selective isolation of the electron or hole in photocatalysis: ZnO-TiO2 and TiO2-ZnO core-shell structured heterojunction nanofibers via electrospinning and atomic layer deposition.

PubMed

Kayaci, Fatma; Vempati, Sesha; Ozgit-Akgun, Cagla; Donmez, Inci; Biyikli, Necmi; Uyar, Tamer

2014-06-07

Heterojunctions are a well-studied material combination in photocatalysis studies, the majority of which aim to improve the efficacy of the catalysts. Developing novel catalysts begs the question of which photo-generated charge carrier is more efficient in the process of catalysis and the associated mechanism. To address this issue we have fabricated core-shell heterojunction (CSHJ) nanofibers from ZnO and TiO2 in two combinations where only the 'shell' part of the heterojunction is exposed to the environment to participate in the photocatalysis. Core and shell structures were fabricated via electrospinning and atomic layer deposition, respectively which were then subjected to calcination. These CSHJs were characterized and studied for photocatalytic activity (PCA). These two combinations expose electrons or holes selectively to the environment. Under suitable illumination of the ZnO-TiO2 CSHJ, e/h pairs are created mainly in TiO2 and the electrons take part in catalysis (i.e. reduce the organic dye) at the conduction band or oxygen vacancy sites of the 'shell', while holes migrate to the core of the structure. Conversely, holes take part in catalysis and electrons diffuse to the core in the case of a TiO2-ZnO CSHJ. The results further revealed that the TiO2-ZnO CSHJ shows ∼1.6 times faster PCA when compared to the ZnO-TiO2 CSHJ because of efficient hole capture by oxygen vacancies, and the lower mobility of holes.

Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

DOE PAGES

Rankovic, Milos Lj.; Giuliani, Alexandre; Milosavljevic, Aleksandar R.

2016-02-11

In this study, we have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS 2) and allows performing action spectroscopy. Electron impact MS 2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1s excitation. Both MS 2 and singlemore » ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions.« less

Electron impact action spectroscopy of mass/charge selected macromolecular ions: Inner-shell excitation of ubiquitin protein

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

Rankovic, Milos Lj.; Giuliani, Alexandre; Milosavljevic, Aleksandar R.

In this study, we have performed inner-shell electron impact action spectroscopy of mass and charge selected macromolecular ions. For this purpose, we have coupled a focusing electron gun with a linear quadrupole ion trap mass spectrometer. This experiment represents a proof of principle that an energy-tunable electron beam can be used in combination with radio frequency traps as an activation method in tandem mass spectrometry (MS 2) and allows performing action spectroscopy. Electron impact MS 2 spectra of multiply protonated ubiquitin protein ion have been recorded at incident electron energies around the carbon 1s excitation. Both MS 2 and singlemore » ionization energy dependence spectra are compared with literature data obtained using the soft X-ray activation conditions.« less

Neutron knockout from 68,70Ni ground and isomeric states.

NASA Astrophysics Data System (ADS)

Recchia, F.; Weisshaar, D.; Gade, A.; Tostevin, J. A.; Janssens, R. V. F.; Albers, M.; Bader, V. M.; Baugher, T.; Bazin, D.; Berryman, J. S.; Brown, B. A.; Campbell, C. M.; Carpenter, M. P.; Chen, J.; Chiara, C. J.; Crawford, H. L.; Hoffman, C. R.; Kondev, F. G.; Korichi, A.; Langer, C.; Lauritsen, T.; Liddick, S. N.; Lunderberg, E.; Noji, S.; Prokop, C.; Stroberg, S. R.; Suchyta, S.; Wimmer, K.; Zhu, S.

2018-02-01

Neutron-rich isotopes are an important source of new information on nuclear physics. Specifically, the spin-isospin components in the nucleon-nucleon (NN) interaction, e.g., the proton-neutron tensor force, are expected to modify shell structure in exotic nuclei. These potential changes in the intrinsic shell structure are of fundamental interest. The study of the excitation energy of states corresponding to specific configurations in even-even isotopes, together with the single-particle character of the first excited states of odd-A, neutron-rich Ni isotopes, probes the evolution of the neutron orbitals around the Fermi surface as a function of the neutron number a step forward in the understanding of the region and the nature of the NN interaction at large N/Z ratios. In an experiment carried out at the National Superconducting Cyclotron Laboratory [1], new spectroscopic information was obtained for 68Ni and the distribution of single-particle strengths in 67,69Ni was characterized by means of single-neutron knockout from 68,70Ni secondary beams. The spectroscopic strengths, deduced from the measured partial cross sections to the individual states tagged by their de-exciting gamma rays, is used to identify and quantify configurations that involve neutron excitations across the N = 40 harmonic oscillator shell closure. The de-excitation γ rays were measured with the GRETINA tracking array [2]. The results challenge the validity of the most current shell-model Hamiltonians and effective interactions, highlighting shortcomings that cannot yet be explained. These results suggest that our understanding of the low-energy states in such nuclei is not complete and requires further investigation.

Core-shell solar cell fabrication using heterostructure of ZnO-nanowires arrays decorated with sputtered CdTe-nanoparticles

NASA Astrophysics Data System (ADS)

Akbarnejad, Elaheh; Dehghan Nayeri, Fatemeh; Ghoranneviss, Mahmood

2018-03-01

Core-shell heterostructures of ZnO-NWs/CdTe-NPs were fabricated through covering ZnO-NWs arrays using CdTe-NPs and the room temperature RF magnetron sputtering method. The influence of different CdTe-NPs deposition time (5, 20, 40 and 60 min) on the physical properties of core-shell heterostructures were investigated. In order to achieve the highest coverage level and a wide range of optical absorption at a visible range for a ZnO-NWs/CdTe-NPs (60 min) array, FTO/ZnO-NWs/CdTe-NPs (60 min)/Ni/Au core-shell solar cells were used. Solar cell fabrication was performed by soaking the samples in a saturated CdCl2 solution in methanol and a post-annealing treatment at 400 °C for 1 h in air which led to grain growth, the passivation of deep level defects, and the decrease of stacking faults. Short-circuit current and power conversion efficiency of the fabricated cell under illumination with visible light AM1.5 (100 mW cm-2) were 13.3 mA cm-2 and 3.41%, respectively. It was found that introducing a thin interfacial layer of CdSe to the configuration (FTO/ZnO-NWs/CdSe (10 nm)/CdTe-NPs (60 min)/Ni/Au) led to a 5.58% enhancement of photovoltaic performance of the solar cell (20.9 mA cm-2), which is 63.6% more than that of the same configuration without CdSe.

Magnetic field insensitive photoluminescence decay of ZnSe/CdS core/shell type-II colloidal quantum dots

NASA Astrophysics Data System (ADS)

Lee, Woojin; Park, Seongho; Murayama, Akihiro; Lee, Jong-soo; Kyhm, Kwangseuk

2018-06-01

We have synthesized ZnSe/CdS core/shell type-II colloidal quantum dots, where an electron and a hole are separated in the CdS shell and the ZnSe core, respectively. Our theoretical model has revealed that absorbance spectrum of bare ZnSe quantum dots in 2 nm radius becomes broadened with a large redshift (∼1.15 eV) when the electron in ZnSe core is separated by 3.2 nm CdS shell. Also, we found that our type-II QDs are insensitive to an external magnetic field up to 5 T in terms of central emission energy, degree of polarization, and photoluminescence decay time. This can be attributed to the electron–hole charge separation in a type-II structure, whereby the suppressed exchange interaction gives rise to a magnetic insensitivity with a small energy difference between the bright and dark exciton states.

Bubble nucleation and migration in a lead-iron hydr(oxide) core-shell nanoparticle

DOE PAGES

Niu, Kaiyang; Frolov, Timofey; Xin, Huolin L.; ...

2015-10-05

Iron hydroxide is found in a wide range of contexts ranging from biominerals to steel corrosion, and it can transform to anhydrous oxide via releasing O 2 gas and H 2O. However, it is not well understood how gases transport through a crystal lattice. Here, we present in situ observation of the nucleation and migration of gas bubbles in iron (hydr)oxide using transmission electron microscopy. We create Pb–FeOOH model core–shell nanoparticles in a liquid cell. Under electron irradiation, iron hydroxide transforms to iron oxide, during which bubbles are generated, and they migrate through the shell to the nanoparticle surface. Geometricmore » phase analysis of the shell lattice shows an inhomogeneous stain field at the bubbles. In conclusion, our modeling suggests that the elastic interaction between the core and the bubble provides a driving force for bubble migration.« less

Investigation of CuInSe2 nanowire arrays with core-shell structure electrodeposited at various duty cycles into anodic alumina templates

NASA Astrophysics Data System (ADS)

Cheng, Yu-Song; Wang, Na-Fu; Tsai, Yu-Zen; Lin, Jia-Jun; Houng, Mau-Phon

2017-02-01

Copper indium selenide (CuInSe2) nanowire (NW) arrays were prepared at various electrolyte duty cycles by filling anodic alumina templates through the pulsed electrodeposition technique. X-ray diffraction and scanning electron microscopy (SEM) images showed that the nucleation mechanism of CuInSe2 NW arrays was affected by the electrodeposition duty cycle. Moreover, SEM images showed that the diameter and length of the NWs were 80 nm and 2 μm, respectively. Furthermore, PEDOT/CuInSe2 NW core-shell arrays were fabricated using surfactant-modified CuInSe2 NW surfaces showing the lotus effect. Transmission electron microscopy images confirmed that a core-shell structure was achieved. Current-voltage plots revealed that the CuInSe2 NW arrays were p-type semiconductors; moreover, the core-shell structure improved the diode ideality factor from 3.91 to 2.63.

Bubble nucleation and migration in a lead–iron hydr(oxide) core–shell nanoparticle

PubMed Central

Niu, Kaiyang; Frolov, Timofey; Xin, Huolin L.; Wang, Junling; Asta, Mark; Zheng, Haimei

2015-01-01

Iron hydroxide is found in a wide range of contexts ranging from biominerals to steel corrosion, and it can transform to anhydrous oxide via releasing O2 gas and H2O. However, it is not well understood how gases transport through a crystal lattice. Here, we present in situ observation of the nucleation and migration of gas bubbles in iron (hydr)oxide using transmission electron microscopy. We create Pb–FeOOH model core–shell nanoparticles in a liquid cell. Under electron irradiation, iron hydroxide transforms to iron oxide, during which bubbles are generated, and they migrate through the shell to the nanoparticle surface. Geometric phase analysis of the shell lattice shows an inhomogeneous stain field at the bubbles. Our modeling suggests that the elastic interaction between the core and the bubble provides a driving force for bubble migration. PMID:26438864

Amplitude fluctuations driven by the density of electron pairs within nanosize granular structures inside strongly disordered superconductors: evidence for a shell-like effect.

PubMed

Ghosh, Sanjib; Mandal, Sudhansu S

2013-11-15

Motivated by the recent observation of the shell effect in a nanoscale pure superconductor by Bose et al. [Nat. Mater. 9, 550 (2010)], we explore the possible shell-like effect in a strongly disordered superconductor as it is known to produce nanosize superconducting puddles (SPs). We find a remarkable change in the texture of the pairing amplitudes that is responsible for forming the SP, upon monotonic tuning of the average electron density, , and keeping the disorder landscape unaltered. Both the spatially averaged pairing amplitude and the quasiparticle excitation gap oscillate with . This oscillation is due to a rapid change in the low-lying quasiparticle energy spectra and thereby a change in the shapes and positions of the SPs. We establish a correlation between the formation of SPs and the shell-like effect. The experimental consequences of our theory are also discussed.

Quantifying the Impact of Nanoparticle Coatings and Non-uniformities on XPS Analysis: Gold/silver Core-shell Nanoparticles

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

Wang, Yung-Chen Andrew; Engelhard, Mark H.; Baer, Donald R.

2016-03-07

Abstract or short description: Spectral modeling of photoelectrons can serve as a valuable tool when combined with X-ray photoelectron spectroscopy (XPS) analysis. Herein, a new version of the NIST Simulation of Electron Spectra for Surface Analysis (SESSA 2.0) software, capable of directly simulating spherical multilayer NPs, was applied to model citrate stabilized Au/Ag-core/shell nanoparticles (NPs). The NPs were characterized using XPS and scanning transmission electron microscopy (STEM) to determine the composition and morphology of the NPs. The Au/Ag-core/shell NPs were observed to be polydispersed in size, non-circular, and contain off-centered Au-cores. Using the average NP dimensions determined from STEM analysis,more » SESSA spectral modeling indicated that washed Au/Ag-core shell NPs were stabilized with a 0.8 nm l« less

Magnetization processes in core/shell exchange-spring structures.

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

Jiang, J. S.

2015-03-27

The magnetization reversal processes in cylindrical and spherical soft core/hard shell exchange-spring structures are investigated via the analytical nucleation theory, and are verified with numerical micromagnetic simulations. At small core sizes, the nucleation of magnetic reversal proceeds via the modified bulging mode, where the transverse component of the magnetization is only semi-coherent in direction and the nucleation field contains a contribution from self-demagnetization. For large core sizes, the modified curling mode, where the magnetization configuration is vortex-like, is favored at nucleation. The preference for the modified curling mode is beneficial in that the fluxclosure allows cylindrical and spherical core/shell exchange-springmore » elements to be densely packed into bulk permanent magnets without affecting the nucleation field, thereby offering the potential for high energy product.« less

Injection and trapping of tunnel-ionized electrons into laser-produced wakes.

PubMed

Pak, A; Marsh, K A; Martins, S F; Lu, W; Mori, W B; Joshi, C

2010-01-15

A method, which utilizes the large difference in ionization potentials between successive ionization states of trace atoms, for injecting electrons into a laser-driven wakefield is presented. Here a mixture of helium and trace amounts of nitrogen gas was used. Electrons from the K shell of nitrogen were tunnel ionized near the peak of the laser pulse and were injected into and trapped by the wake created by electrons from majority helium atoms and the L shell of nitrogen. The spectrum of the accelerated electrons, the threshold intensity at which trapping occurs, the forward transmitted laser spectrum, and the beam divergence are all consistent with this injection process. The experimental measurements are supported by theory and 3D OSIRIS simulations.

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

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Karazhanov, S. Zh.

2017-02-01

Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

Analysis of thin-walled cylindrical composite shell structures subject to axial and bending loads: Concept development, analytical modeling and experimental verification

NASA Astrophysics Data System (ADS)

Mahadev, Sthanu

Continued research and development efforts devoted in recent years have generated novel avenues towards the advancement of efficient and effective, slender laminated fiber-reinforced composite members. Numerous studies have focused on the modeling and response characterization of composite structures with particular relevance to thin-walled cylindrical composite shells. This class of shell configurations is being actively explored to fully determine their mechanical efficacy as primary aerospace structural members. The proposed research is targeted towards formulating a composite shell theory based prognosis methodology that entails an elaborate analysis and investigation of thin-walled cylindrical shell type laminated composite configurations that are highly desirable in increasing number of mechanical and aerospace applications. The prime motivation to adopt this theory arises from its superior ability to generate simple yet viable closed-form analytical solution procedure to numerous geometrically intense, inherent curvature possessing composite structures. This analytical evaluative routine offers to acquire a first-hand insight on the primary mechanical characteristics that essentially govern the behavior of slender composite shells under typical static loading conditions. Current work exposes the robustness of this mathematical framework via demonstrating its potential towards the prediction of structural properties such as axial stiffness and bending stiffness respectively. Longitudinal ply-stress computations are investigated upon deriving the global stiffness matrix model for composite cylindrical tubes with circular cross-sections. Additionally, this work employs a finite element based numerical technique to substantiate the analytical results reported for cylindrically shaped circular composite tubes. Furthermore, this concept development is extended to the study of thin-walled, open cross-sectioned, curved laminated shells that are geometrically distinguished with respect to the circumferential arc angle, thickness-to-mean radius ratio and total laminate thickness. The potential of this methodology is challenged to analytically determine the location of the centroid. This precise location dictates the decoupling of extension-bending type deformational response in tension loaded composite structures. Upon the cross-validation of the centroidal point through the implementation of an ANSYS based finite element routine, influence of centroid is analytically examined under the application of a concentrated longitudinal tension and bending type loadings on a series of cylindrical shells characterized by three different symmetric-balanced stacking sequences. In-plane ply-stresses are computed and analyzed across the circumferential contour. An experimental investigation has been incorporated via designing an ad-hoc apparatus and test-up that accommodates the quantification of in-plane strains, computation of ply-stresses and addresses the physical characteristics for a set of auto-clave fabricated cylindrical shell articles. Consequently, this work is shown to essentially capture the mechanical aspects of cylindrical shells, thus facilitating structural engineers to design and manufacture viable structures.

Enhanced flexibility and electron-beam-controlled shape recovery in alumina-coated Au and Ag core-shell nanowires

NASA Astrophysics Data System (ADS)

Vlassov, Sergei; Polyakov, Boris; Vahtrus, Mikk; Mets, Magnus; Antsov, Mikk; Oras, Sven; Tarre, Aivar; Arroval, Tõnis; Lõhmus, Rünno; Aarik, Jaan

2017-12-01

The proper choice of coating materials and methods in core-shell nanowire (NW) engineering is crucial to assuring improved characteristics or even new functionalities of the resulting composite structures. In this paper, we have reported electron-beam-induced reversible elastic-to-plastic transition in Ag/Al2O3 and Au/Al2O3 NWs prepared by the coating of Ag and Au NWs with Al2O3 by low-temperature atomic layer deposition. The observed phenomenon enabled freezing the bent core-shell NW at any arbitrary curvature below the yield strength of the materials and later restoring its initially straight profile by irradiating the NW with electrons. In addition, we demonstrated that the coating efficiently protects the core material from fracture and plastic yield, allowing it to withstand significantly higher deformations and stresses in comparison to uncoated NW.

Recombination of open-f-shell tungsten ions

NASA Astrophysics Data System (ADS)

Krantz, C.; Badnell, N. R.; Müller, A.; Schippers, S.; Wolf, A.

2017-03-01

We review experimental and theoretical efforts aimed at a detailed understanding of the recombination of electrons with highly charged tungsten ions characterised by an open 4f sub-shell. Highly charged tungsten occurs as a plasma contaminant in ITER-like tokamak experiments, where it acts as an unwanted cooling agent. Modelling of the charge state populations in a plasma requires reliable thermal rate coefficients for charge-changing electron collisions. The electron recombination of medium-charged tungsten species with open 4f sub-shells is especially challenging to compute reliably. Storage-ring experiments have been conducted that yielded recombination rate coefficients at high energy resolution and well-understood systematics. Significant deviations compared to simplified, but prevalent, computational models have been found. A new class of ab initio numerical calculations has been developed that provides reliable predictions of the total plasma recombination rate coefficients for these ions.

IMPACT OF NEW GAMOW–TELLER STRENGTHS ON EXPLOSIVE TYPE IA SUPERNOVA NUCLEOSYNTHESIS

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

Mori, Kanji; Famiano, Michael A.; Kajino, Toshitaka

2016-12-20

Recent experimental results have confirmed a possible reduction in the Gamow–Teller (GT{sub +}) strengths of pf-shell nuclei. These proton-rich nuclei are of relevance in the deflagration and explosive burning phases of SNe Ia. While prior GT strengths result in nucleosynthesis predictions with a lower-than-expected electron fraction, a reduction in the GT{sub +} strength can result in a slightly increased electron fraction compared to previous shell model predictions, though the enhancement is not as large as previous enhancements in going from rates computed by Fuller, Fowler, and Newman based on an independent particle model. A shell model parametrization has been developed thatmore » more closely matches experimental GT strengths. The resultant electron-capture rates are used in nucleosynthesis calculations for carbon deflagration and explosion phases of SNe Ia, and the final mass fractions are compared to those obtained using more commonly used rates.« less

Impact of New Gamow-Teller Strengths on Explosive Type Ia Supernova Nucleosynthesis

NASA Astrophysics Data System (ADS)

Mori, Kanji; Famiano, Michael A.; Kajino, Toshitaka; Suzuki, Toshio; Hidaka, Jun; Honma, Michio; Iwamoto, Koichi; Nomoto, Ken'ichi; Otsuka, Takaharu

2016-12-01

Recent experimental results have confirmed a possible reduction in the Gamow-Teller (GT+) strengths of pf-shell nuclei. These proton-rich nuclei are of relevance in the deflagration and explosive burning phases of SNe Ia. While prior GT strengths result in nucleosynthesis predictions with a lower-than-expected electron fraction, a reduction in the GT+ strength can result in a slightly increased electron fraction compared to previous shell model predictions, though the enhancement is not as large as previous enhancements in going from rates computed by Fuller, Fowler, and Newman based on an independent particle model. A shell model parametrization has been developed that more closely matches experimental GT strengths. The resultant electron-capture rates are used in nucleosynthesis calculations for carbon deflagration and explosion phases of SNe Ia, and the final mass fractions are compared to those obtained using more commonly used rates.

High-Energy Electron Shell in ECR Ion Source:

NASA Astrophysics Data System (ADS)

Niimura, M. G.; Goto, A.; Yano, Y.

1997-05-01

As an injector of cyclotrons and RFQ linacs, ECR ion source (ECRIS) is expected to deliver highly charged ions (HCI) at high beam-current (HBC). Injections of light gases and supplementary electrons have been employed for enhancement of HCI and HBC, respectively. Further amelioration of the performance may be feasible by investigating the hot-electron ring inside an ECRIS. Its existence has been granted because of the MeV of Te observable via X-ray diagnostics. However, its location, acceleration mechanism, and effects on the performance are not well known.We found them by deriving the radially negative potential distribution for an ECRIS from measured endloss-current data. It was evidenced from a hole-burning on the parabolic potential profile (by uniformly distributed warm-electron space charges of 9.5x10^5cm-3) and from a local minimum of the electrostatically-trapped ion distribution. A high-energy electron shell (HEES) was located right on the ECR-radius of 6 cm with shell-halfwidth of 1 cm. Such a thin shell around core plasma can only be generated by the Sadeev-Shapiro or v_phxBz acceleration mechanism that can raise Te up to a relativistic value. Here, v_ph is the phase velocity of ES Bernstein waves propagating backwards against incident microwave and Bz the axial mirror magnetic field. The HEES carries diamagnetic current which reduces the core magnetic pressure, thereby stabilizing the ECR surface against driftwave instabilities similarly to gas-mixing.