Crystal water dynamics of guanosine dihydrate: analysis of atomic displacement parameters, time profile of hydrogen-bonding probability, and translocation of water by MD simulation.

PubMed

Yoneda, Shigetaka; Sugawara, Yoko; Urabe, Hisako

2005-01-27

The dynamics of crystal water molecules of guanosine dihydrate are investigated in detail by molecular dynamics (MD) simulation. A 2 ns simulation is performed using a periodic boundary box composed of 4 x 5 x 8 crystallographic unit cells and using the particle-mesh Ewald method for calculation of electrostatic energy. The simulated average atomic positions and atomic displacement parameters are remarkably coincident with the experimental values determined by X-ray analysis, confirming the high accuracy of this simulation. The dynamics of crystal water are analyzed in terms of atomic displacement parameters, orientation vectors, order parameters, self-correlation functions of the orientation vectors, time profiles of hydrogen-bonding probability, and translocations. The simulation clarifies that the average structure is composed of various stable and transient structures of the molecules. The simulated guanosine crystal forms a layered structure, with four water sites per asymmetric unit, classified as either interlayer water or intralayer water. From a detailed analysis of the translocations of water molecules in the simulation, columns of intralayer water molecules along the c axis appear to represent a pathway for hydration and dehydration by a kind of molecular valve mechanism.

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

Driscoll, P.C.; Gronenborn, A.M.; Beress, L.

The three-dimensional solution structure of the antihypertensive and antiviral protein BDS-I from the sea anemone Anemonia sulcata has been determined on the basis of 489 interproton and 24 hydrogen-bonding distance restraints supplemented by 23 {phi} backbone and 21 {sub {chi}1} side-chain torsion angle restraints derived from nuclear magnetic resonance (NMR) measurements. A total of 42 structures is calculated by a hybrid metric matrix distance geometry-dynamical simulated annealing approach. Both the backbone and side-chain atom positions are well defined. The average atomic rms difference between the 42 individual SA structures and the mean structure obtained by averaging their coordinates is 0.67more » {plus minus} 0.12 {angstrom} for the backbone atoms and 0.90 {plus minus} 0.17 {angstrom} for all atoms. The core of the protein is formed by a triple-stranded antiparallel {beta}-sheet composed of residues 14-16 (strand 1), 30-34 (strand 2), and 37-41 (strand 3) with an additional mini-antiparallel {beta}-sheet at the N-terminus (residues 6-9). The first and second strands of the triple-stranded antiparallel {beta}-sheet are connected by a long exposed loop. A number of side-chain interactions are discussed in light of the structure.« less

Tests of Local Position Invariance Using Continuously Running Atomic Clocks

DTIC Science & Technology

2013-01-22

of the difference in anomalous redshift parameters, β = β1 − β2. (a) Dark data points are previous measurements: (i) neutral strontium optical...and the ratio of the light quark mass to the quantum chromodynamics length scale, mq/ QCD, where mq is the average of the up and down quark masses [17

Energy of atomic shakeoff electrons from positron decay of 37K

NASA Astrophysics Data System (ADS)

Behr, John; Fenker, Benjamin; Gorelov, Alexandre; Anholm, Melissa; Behling, Spencer; Mehlman, Michael; Melconian, Dan; Ashery, Danny; Gwinner, Gerald

2015-10-01

We have measured the low-energy atomic shakeoff electron spectrum from the β+ decay of 37K. We collect atomic electrons emitted from laser-cooled 37K using a nearly uniform electric field at low magnetic field into a position-sensitive microchannel plate. A coincidence with energetic β+s removes background. The differential position information translates to a differential electron energy spectrum. The energy spectrum from 1-100 eV is reproduced well by an analytic calculation for hydrogenic wavefunctions [Levinger PR 90 11 (1953)] using potassium quantum defects. Less than one percent of the electrons have energies higher than the 25 eV threshold for double DNA strand breaks, so relative biological effectiveness would not be altered by including these electrons. The average energy carried off by these electrons (a few eV) is smaller than expected from simple Thomas-Fermi estimates (65eV). Supported by NSERC, NRC through TRIUMF, U.S. D.O.E., State of Texas, Israel Science Foundation

Tetra­chlorido[(diphenyl­phosphino)diphenyl­phosphine oxide-κO]zirconium(IV) benzene monosolvate

PubMed Central

Ogawa, Takahiko; Kajita, Yuji; Masuda, Hideki

2009-01-01

In the title centrosymmetric mononuclear ZrIV compound, [ZrCl4{P(O)(C6H5)2P(C6H5)2}2]·C6H6, the central ZrIV ion is coordinated by two O atoms from two symmetry-related (diphenyl­phosphino)diphenyl­phosphine ligands and four Cl atoms in a distorted octahedral geometry with the four Cl atoms in the equatorial positions. The mol­ecule lies about a center of inversion and the benzene solvent mol­ecule about another center of inversion. The P=O bond [1.528 (2) Å] is slightly longer than a typical P=O double bond (average 1.500 ). PMID:21577468

The ratio of molecular to atomic gas in spiral galaxies as a function of morphological type

NASA Technical Reports Server (NTRS)

Knezek, Patricia M.; Young, Judith S.

1990-01-01

In order to gain an understanding of the global processes which influence cloud and star formation in disk galaxies, it is necessary to determine the relative amounts of atomic, molecular, and ionized gas both as a function of position in galaxies and from galaxy to galaxy. With observations of the CO distributions in over 200 galaxies now completed as part of the Five College Radio Astronomy Observatory (FCRAO) Extragalactic CO Survey (Young et al. 1989), researchers are finally in a position to determine the type dependence of the molecular content of spiral galaxies, along with the ratio of molecular to atomic gas as a function of type. Do late type spirals really have more gas than early types when the molecular gas content is included. Researchers conclude that there is more than an order of magnitude decrease in the ratio of molecular to atomic gas mass as a function of morphological type from Sa-Sd; an average Sa galaxy has more molecular than atomic gas, and an average Sc has less. Therefore, the total interstellar gas mass to blue luminosity ratio, M sub gas/L sub B, increases by less than a factor of two as a function of type from Sa-Sd. The dominant effect found is that the phase of the gas in the cool interstellar medium (ISM) varies along the Hubble sequence. Researchers suggest that the more massive and centrally concentrated galaxies are able to achieve a molecular-dominated ISM through the collection of more gas in the potential. That gas may then form molecular clouds when a critical density is exceeded. The picture which these observations support is one in which the conversion of atomic gas to molecular gas is a global process which depends on large scale dynamics (cf Wyse 1986). Among interacting and merging systems, researchers find considerable scatter in the M(H2)/M(HI) ratio, with the mean ratio similar to that in the early type galaxies. The high global ratio of molecular to atomic gas could result from the removal of HI gas, the enhanced conversion of HI into H2, or both.

Ensemble averaged structure–function relationship for nanocrystals: effective superparamagnetic Fe clusters with catalytically active Pt skin

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

Petkov, Valeri; Prasai, Binay; Shastri, Sarvjit

2017-09-12

Practical applications require the production and usage of metallic nanocrystals (NCs) in large ensembles. Besides, due to their cluster-bulk solid duality, metallic NCs exhibit a large degree of structural diversity. This poses the question as to what atomic-scale basis is to be used when the structure–function relationship for metallic NCs is to be quantified precisely. In this paper, we address the question by studying bi-functional Fe core-Pt skin type NCs optimized for practical applications. In particular, the cluster-like Fe core and skin-like Pt surface of the NCs exhibit superparamagnetic properties and a superb catalytic activity for the oxygen reduction reaction,more » respectively. We determine the atomic-scale structure of the NCs by non-traditional resonant high-energy X-ray diffraction coupled to atomic pair distribution function analysis. Using the experimental structure data we explain the observed magnetic and catalytic behavior of the NCs in a quantitative manner. Lastly, we demonstrate that NC ensemble-averaged 3D positions of atoms obtained by advanced X-ray scattering techniques are a very proper basis for not only establishing but also quantifying the structure–function relationship for the increasingly complex metallic NCs explored for practical applications.« less

[1,3-Bis(diphenyl-phosphino)pentane-κP,P']tetra-carbonyl-chromium(0).

PubMed

Shawkataly, Omar Bin; Thangadurai, Daniel T; Pankhi, Mohd Aslam A; Shahinoor Dulal Islam, S M; Fun, Hoong-Kun

2009-02-04

In the title compound, [Cr(C(29)H(30)P(2))(CO)(4)], the Cr atom is octa-hedrally coordinated by four carbonyl ligands and one bidentate phosphine ligand, which is bounded as a chelate in a cis position. The average Cr-P and Cr-C bond lengths are 2.377 and 1.865 Å, respectively.

PROGEN: An automated modelling algorithm for the generation of complete protein structures from the α-carbon atomic coordinates

NASA Astrophysics Data System (ADS)

Mandal, Chhabinath; Linthicum, D. Scott

1993-04-01

A modelling algorithm (PROGEN) for the generation of complete protein atomic coordinates from only the α-carbon coordinates is described. PROGEN utilizes an optimal geometry parameter (OGP) database for the positioning of atoms for each amino acid of the polypeptide model. The OGP database was established by examining the statistical correlations between 23 different intra-peptide and inter-peptide geometric parameters relative to the α-carbon distances for each amino acid in a library of 19 known proteins from the Brookhaven Protein Database (BPDB). The OGP files for specific amino acids and peptides were used to generate the atomic positions, with respect to α-carbons, for main-chain and side-chain atoms in the modelled structure. Refinement of the initial model was accomplished using energy minimization (EM) and molecular dynamics techniques. PROGEN was tested using 60 known proteins in the BPDB, representing a wide spectrum of primary and secondary structures. Comparison between PROGEN models and BPDB crystal reference structures gave r.m.s.d. values for peptide main-chain atoms between 0.29 and 0.76 Å, with a grand average of 0.53 Å for all 60 models. The r.m.s.d. for all non-hydrogen atoms ranged between 1.44 and 1.93 Å for the 60 polypeptide models. PROGEN was also able to make the correct assignment of cis- or trans-proline configurations in the protein structures examined. PROGEN offers a fully automatic building and refinement procedure and requires no special or specific structural considerations for the protein to be modelled.

Thermal motion in proteins: Large effects on the time-averaged interaction energies

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

Goethe, Martin, E-mail: martingoethe@ub.edu; Rubi, J. Miguel; Fita, Ignacio

As a consequence of thermal motion, inter-atomic distances in proteins fluctuate strongly around their average values, and hence, also interaction energies (i.e. the pair-potentials evaluated at the fluctuating distances) are not constant in time but exhibit pronounced fluctuations. These fluctuations cause that time-averaged interaction energies do generally not coincide with the energy values obtained by evaluating the pair-potentials at the average distances. More precisely, time-averaged interaction energies behave typically smoother in terms of the average distance than the corresponding pair-potentials. This averaging effect is referred to as the thermal smoothing effect. Here, we estimate the strength of the thermal smoothingmore » effect on the Lennard-Jones pair-potential for globular proteins at ambient conditions using x-ray diffraction and simulation data of a representative set of proteins. For specific atom species, we find a significant smoothing effect where the time-averaged interaction energy of a single atom pair can differ by various tens of cal/mol from the Lennard-Jones potential at the average distance. Importantly, we observe a dependency of the effect on the local environment of the involved atoms. The effect is typically weaker for bulky backbone atoms in beta sheets than for side-chain atoms belonging to other secondary structure on the surface of the protein. The results of this work have important practical implications for protein software relying on free energy expressions. We show that the accuracy of free energy expressions can largely be increased by introducing environment specific Lennard-Jones parameters accounting for the fact that the typical thermal motion of protein atoms depends strongly on their local environment.« less

Thermal motion in proteins: Large effects on the time-averaged interaction energies

NASA Astrophysics Data System (ADS)

Goethe, Martin; Fita, Ignacio; Rubi, J. Miguel

2016-03-01

As a consequence of thermal motion, inter-atomic distances in proteins fluctuate strongly around their average values, and hence, also interaction energies (i.e. the pair-potentials evaluated at the fluctuating distances) are not constant in time but exhibit pronounced fluctuations. These fluctuations cause that time-averaged interaction energies do generally not coincide with the energy values obtained by evaluating the pair-potentials at the average distances. More precisely, time-averaged interaction energies behave typically smoother in terms of the average distance than the corresponding pair-potentials. This averaging effect is referred to as the thermal smoothing effect. Here, we estimate the strength of the thermal smoothing effect on the Lennard-Jones pair-potential for globular proteins at ambient conditions using x-ray diffraction and simulation data of a representative set of proteins. For specific atom species, we find a significant smoothing effect where the time-averaged interaction energy of a single atom pair can differ by various tens of cal/mol from the Lennard-Jones potential at the average distance. Importantly, we observe a dependency of the effect on the local environment of the involved atoms. The effect is typically weaker for bulky backbone atoms in beta sheets than for side-chain atoms belonging to other secondary structure on the surface of the protein. The results of this work have important practical implications for protein software relying on free energy expressions. We show that the accuracy of free energy expressions can largely be increased by introducing environment specific Lennard-Jones parameters accounting for the fact that the typical thermal motion of protein atoms depends strongly on their local environment.

An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.

PubMed

Janke, Svenja M; Auerbach, Daniel J; Wodtke, Alec M; Kandratsenka, Alexander

2015-09-28

We have constructed a potential energy surface (PES) for H-atoms interacting with fcc Au(111) based on fitting the analytic form of the energy from Effective Medium Theory (EMT) to ab initio energy values calculated with density functional theory. The fit used input from configurations of the H-Au system with Au atoms at their lattice positions as well as configurations with the Au atoms displaced from their lattice positions. It reproduces the energy, in full dimension, not only for the configurations used as input but also for a large number of additional configurations derived from ab initio molecular dynamics (AIMD) trajectories at finite temperature. Adiabatic molecular dynamics simulations on this PES reproduce the energy loss behavior of AIMD. EMT also provides expressions for the embedding electron density, which enabled us to develop a self-consistent approach to simulate nonadiabatic electron-hole pair excitation and their effect on the motion of the incident H-atoms. For H atoms with an energy of 2.7 eV colliding with Au, electron-hole pair excitation is by far the most important energy loss pathway, giving an average energy loss ≈3 times that of the adiabatic case. This increased energy loss enhances the probability of the H-atom remaining on or in the Au slab by a factor of 2. The most likely outcome for H-atoms that are not scattered also depends prodigiously on the energy transfer mechanism; for the nonadiabatic case, more than 50% of the H-atoms which do not scatter are adsorbed on the surface, while for the adiabatic case more than 50% pass entirely through the 4 layer simulation slab.

A Stochastic Point Cloud Sampling Method for Multi-Template Protein Comparative Modeling.

PubMed

Li, Jilong; Cheng, Jianlin

2016-05-10

Generating tertiary structural models for a target protein from the known structure of its homologous template proteins and their pairwise sequence alignment is a key step in protein comparative modeling. Here, we developed a new stochastic point cloud sampling method, called MTMG, for multi-template protein model generation. The method first superposes the backbones of template structures, and the Cα atoms of the superposed templates form a point cloud for each position of a target protein, which are represented by a three-dimensional multivariate normal distribution. MTMG stochastically resamples the positions for Cα atoms of the residues whose positions are uncertain from the distribution, and accepts or rejects new position according to a simulated annealing protocol, which effectively removes atomic clashes commonly encountered in multi-template comparative modeling. We benchmarked MTMG on 1,033 sequence alignments generated for CASP9, CASP10 and CASP11 targets, respectively. Using multiple templates with MTMG improves the GDT-TS score and TM-score of structural models by 2.96-6.37% and 2.42-5.19% on the three datasets over using single templates. MTMG's performance was comparable to Modeller in terms of GDT-TS score, TM-score, and GDT-HA score, while the average RMSD was improved by a new sampling approach. The MTMG software is freely available at: http://sysbio.rnet.missouri.edu/multicom_toolbox/mtmg.html.

A Stochastic Point Cloud Sampling Method for Multi-Template Protein Comparative Modeling

PubMed Central

Li, Jilong; Cheng, Jianlin

2016-01-01

Generating tertiary structural models for a target protein from the known structure of its homologous template proteins and their pairwise sequence alignment is a key step in protein comparative modeling. Here, we developed a new stochastic point cloud sampling method, called MTMG, for multi-template protein model generation. The method first superposes the backbones of template structures, and the Cα atoms of the superposed templates form a point cloud for each position of a target protein, which are represented by a three-dimensional multivariate normal distribution. MTMG stochastically resamples the positions for Cα atoms of the residues whose positions are uncertain from the distribution, and accepts or rejects new position according to a simulated annealing protocol, which effectively removes atomic clashes commonly encountered in multi-template comparative modeling. We benchmarked MTMG on 1,033 sequence alignments generated for CASP9, CASP10 and CASP11 targets, respectively. Using multiple templates with MTMG improves the GDT-TS score and TM-score of structural models by 2.96–6.37% and 2.42–5.19% on the three datasets over using single templates. MTMG’s performance was comparable to Modeller in terms of GDT-TS score, TM-score, and GDT-HA score, while the average RMSD was improved by a new sampling approach. The MTMG software is freely available at: http://sysbio.rnet.missouri.edu/multicom_toolbox/mtmg.html. PMID:27161489

Characterization of the surface charge distribution on kaolinite particles using high resolution atomic force microscopy

NASA Astrophysics Data System (ADS)

Kumar, Naveen; Zhao, Cunlu; Klaassen, Aram; van den Ende, Dirk; Mugele, Frieder; Siretanu, Igor

2016-02-01

Most solid surfaces, in particular clay minerals and rock surfaces, acquire a surface charge upon exposure to an aqueous environment due to adsorption and/or desorption of ionic species. Macroscopic techniques such as titration and electrokinetic measurements are commonly used to determine the surface charge and ζ -potential of these surfaces. However, because of the macroscopic averaging character these techniques cannot do justice to the role of local heterogeneities on the surfaces. In this work, we use dynamic atomic force microscopy (AFM) to determine the distribution of surface charge on the two (gibbsite-like and silica-like) basal planes of kaolinite nanoparticles immersed in aqueous electrolyte with a lateral resolution of approximately 30 nm. The surface charge density is extracted from force-distance curves using DLVO theory in combination with surface complexation modeling. While the gibbsite-like and the silica-like facet display on average positive and negative surface charge values as expected, our measurements reveal lateral variations of more than a factor of two on seemingly atomically smooth terraces, even if high resolution AFM images clearly reveal the atomic lattice on the surface. These results suggest that simple surface complexation models of clays that attribute a unique surface chemistry and hence homogeneous surface charge densities to basal planes may miss important aspects of real clay surfaces.

Reduction of matrix interferences in furnace atomic absorption with the L'vov Platform

USGS Publications Warehouse

Kaiser, M.L.; Koirtyohann, S.R.; Hinderberger, E.J.; Taylor, Howard E.

1981-01-01

Use of a modified L'vov Platform and ammonium phosphate as a matrix modifier greatly reduced matrix interferences in a commercial Massmann-type atomic absorption furnace. Platforms were readily fabricated from furnace tubes and, once positioned in the furnace, caused no inconvenience in operation. Two volatile elements (Pb, Cd), two of intermediate volatility (Co, Cr) and two which form stable oxides (Al, Sn) were tested in natural water and selected synthetic matrices. In every case for which there was a significant matrix effect during atomization from the tube wall, the platform and platform plus modifier gave improved performance. With lead, for example, an average ratio of 0.48 ?? 0.11 was found when the slope of the standard additions plot for six different natural water samples was compared to the slope of the standard working curve in dilute acid. The average slope ratio between the natural water matrices and the dilute acid matrix was 0.94 ?? 0.03 with the L'vov Platform and 0.96 ?? 0.03 with the platform and matrix modifier. In none of the cases studied did the use of the platform or platform plus modifier cause an interference problem where none existed while atomizing from the tube wall. An additional benefit of the platform was a factor of about two improvement in peak height precision. ?? 1981.

String-like collective atomic motion in the melting and freezing of nanoparticles.

PubMed

Zhang, Hao; Kalvapalle, Pranav; Douglas, Jack F

2011-12-08

The melting of a solid represents a transition between a solid state in which atoms are localized about fixed average crystal lattice positions to a fluid state that is characterized by relative atomic disorder and particle mobility so that the atoms wander around the material as a whole, impelled by the random thermal impulses of surrounding atoms. Despite the fundamental nature and practical importance of this particle delocalization transition, there is still no fundamental theory of melting and instead one often relies on the semi-phenomenological Lindemann-Gilvarry criterion to estimate roughly the melting point as an instability of the crystal lattice. Even the earliest simulations of melting in hexagonally packed hard discs by Alder and Wainwright indicated the active role of nonlocal collective atomic motions in the melting process, and here we utilize molecular dynamics (MD) simulation to determine whether the collective particle motion observed in melting has a similar geometrical form as those in recent studies of nanoparticle (NP) interfacial dynamics and the molecular dynamics of metastable glass-forming liquids. We indeed find string-like collective atomic motion in NP melting that is remarkably similar in form to the collective interfacial motions in NPs at equilibrium and to the collective motions found in the molecular dynamics of glass-forming liquids. We also find that the spatial localization and extent of string-like motion in the course of NP melting and freezing evolves with time in distinct ways. Specifically, the collective atomic motion propagates from the NP surface and from within the NP in melting and freezing, respectively, and the average string length varies smoothly with time during melting. In contrast, the string-like cooperative motion peaks in an intermediate stage of the freezing process, reflecting a general asymmetry in the dynamics of NP superheating and supercooling. © 2011 American Chemical Society

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

PubMed

van de Streek, Jacco; Neumann, Marcus A

2014-12-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

PubMed Central

van de Streek, Jacco; Neumann, Marcus A.

2014-01-01

In 2010 we energy-minimized 225 high-quality single-crystal (SX) structures with dispersion-corrected density functional theory (DFT-D) to establish a quantitative benchmark. For the current paper, 215 organic crystal structures determined from X-ray powder diffraction (XRPD) data and published in an IUCr journal were energy-minimized with DFT-D and compared to the SX benchmark. The on average slightly less accurate atomic coordinates of XRPD structures do lead to systematically higher root mean square Cartesian displacement (RMSCD) values upon energy minimization than for SX structures, but the RMSCD value is still a good indicator for the detection of structures that deserve a closer look. The upper RMSCD limit for a correct structure must be increased from 0.25 Å for SX structures to 0.35 Å for XRPD structures; the grey area must be extended from 0.30 to 0.40 Å. Based on the energy minimizations, three structures are re-refined to give more precise atomic coordinates. For six structures our calculations provide the missing positions for the H atoms, for five structures they provide corrected positions for some H atoms. Seven crystal structures showed a minor error for a non-H atom. For five structures the energy minimizations suggest a higher space-group symmetry. For the 225 SX structures, the only deviations observed upon energy minimization were three minor H-atom related issues. Preferred orientation is the most important cause of problems. A preferred-orientation correction is the only correction where the experimental data are modified to fit the model. We conclude that molecular crystal structures determined from powder diffraction data that are published in IUCr journals are of high quality, with less than 4% containing an error in a non-H atom. PMID:25449625

[The study on the characteristics and particle densities of lightning discharge plasma].

PubMed

Wang, Jie; Yuan, Ping; Zhang, Hua-ming; Shen, Xiao-zhi

2008-09-01

According to the wavelengths, relative intensities and transition parameters of lines in cloud-to-ground lightning spectra obtained by a slit-less spectrograph in Qinghai province and Xizang municipality, and by theoretical calculations of plasma, the average temperature and electron density for individual lightning discharge channel were calculated, and then, using Saha equations, electric charge conservation equations and particle conservation equations, the particle densities of every ionized-state, the mass density, pressure and the average ionization degree were obtained. Moreover, the average ionization degree and characteristics of particle distributions in each lightning discharge channel were analyzed. Local thermodynamic equilibrium and an optically thin emitting gas were assumed in the calculations. The result shows that the characteristics of lightning discharge plasma have strong relationships with lightning intensities. For a certain return stroke channel, both temperatures and electron densities of different positions show tiny trend of falling away with increasing height along the discharge channel. Lightning channels are almost completely ionized, and the first ionized particles occupy the main station while N II has the highest particle density. On the other hand, the relative concentrations of N II and O II are near a constant in lightning channels with different intensities. Generally speaking, the more intense the lightning discharge, the higher are the values of channel temperature, electron density and relative concentrations of highly ionized particles, but the lower the concentration of the neutral atoms. After considering the Coulomb interactions between positive and negative particles in the calculations, the results of ionization energies decrease, and the particle densities of atoms and first ionized ions become low while high-ionized ions become high. At a temperature of 28000 K, the pressure of the discharge channel due to electrons, atoms and ions is about 10 atmospheric pressure, and it changes for different lightning stroke with different intensity. The mass density of channel is lower and changes from 0.01 to 0.1 compared to the mass density of air at standard temperature and pressure (STP).

[1,3-Bis(diphenyl­phosphino)pentane-κ2 P,P′]tetra­carbonyl­chromium(0)

PubMed Central

Shawkataly, Omar bin; Thangadurai, Daniel T.; Pankhi, Mohd. Aslam A.; Shahinoor Dulal Islam, S. M.; Fun, Hoong-Kun

2009-01-01

In the title compound, [Cr(C29H30P2)(CO)4], the Cr atom is octa­hedrally coordinated by four carbonyl ligands and one bidentate phosphine ligand, which is bounded as a chelate in a cis position. The average Cr—P and Cr—C bond lengths are 2.377 and 1.865 Å, respectively. PMID:21582044

Tetra-μ3-iodido-tetra­kis­[(tri-n-butyl­phosphane-κP)copper(I)

PubMed Central

Klenk, Simon; Frey, Wolfgang; Bubrin, Martina; Laschat, Sabine

2014-01-01

The title complex, [Cu4I4(C12H27P)4], crystallizes with six mol­ecules in the unit cell and with three independent one-third mol­ecule fragments, completed by application of the relevant symmetry operators, in the asymmetric unit. The tetranuclear copper core shows a tetrahedral geometry (site symmetry 3..). The I atoms also form a tetra­hedron, with I⋯I distances of 4.471 (1) Å. Both tetra­hedra show an orientation similar to that of a pair of self-dual platonic bodies. The edges of the I-tetra­hedral structure are capped to the face centers of the Cu-tetra­hedron and vice versa. The Cuface⋯I distances are 2.18 Å (averaged) and the Iface⋯Cu distances are 0.78 Å (averaged). As a geometric consequence of these properties there are eight distorted trigonal–bipyramidal polyhedra evident, wherein each trigonal face builds up the equatorial site and the opposite Cu⋯I positions form the axial site. As expected, the n-butyl moieties are highly flexible, resulting in large elongations of their anisotropic displacement parameters. Some C atoms of the n-butyl groups were needed to fix alternative discrete disordered positions. PMID:24826086

Thomson scattering in the average-atom approximation.

PubMed

Johnson, W R; Nilsen, J; Cheng, K T

2012-09-01

The average-atom model is applied to study Thomson scattering of x-rays from warm dense matter with emphasis on scattering by bound electrons. Parameters needed to evaluate the dynamic structure function (chemical potential, average ionic charge, free electron density, bound and continuum wave functions, and occupation numbers) are obtained from the average-atom model. The resulting analysis provides a relatively simple diagnostic for use in connection with x-ray scattering measurements. Applications are given to dense hydrogen, beryllium, aluminum, and titanium plasmas. In the case of titanium, bound states are predicted to modify the spectrum significantly.

Expected distributions of root-mean-square positional deviations in proteins.

PubMed

Pitera, Jed W

2014-06-19

The atom positional root-mean-square deviation (RMSD) is a standard tool for comparing the similarity of two molecular structures. It is used to characterize the quality of biomolecular simulations, to cluster conformations, and as a reaction coordinate for conformational changes. This work presents an approximate analytic form for the expected distribution of RMSD values for a protein or polymer fluctuating about a stable native structure. The mean and maximum of the expected distribution are independent of chain length for long chains and linearly proportional to the average atom positional root-mean-square fluctuations (RMSF). To approximate the RMSD distribution for random-coil or unfolded ensembles, numerical distributions of RMSD were generated for ensembles of self-avoiding and non-self-avoiding random walks. In both cases, for all reference structures tested for chains more than three monomers long, the distributions have a maximum distant from the origin with a power-law dependence on chain length. The purely entropic nature of this result implies that care must be taken when interpreting stable high-RMSD regions of the free-energy landscape as "intermediates" or well-defined stable states.

Spectrally resolved opacities and Rosseland and Planck mean opacities of lowly ionized gold plasmas: a detailed level-accounting investigation.

PubMed

Zeng, Jiaolong; Yuan, Jianmin

2007-08-01

Calculation details of radiative opacity for lowly ionized gold plasmas by using our developed fully relativistic detailed level-accounting approach are presented to show the importance of accurate atomic data for a quantitative reproduction of the experimental observations. Even though a huge number of transition lines are involved in the radiative absorption of high- Z plasmas so that one believes that statistical models can often give a reasonable description of their opacities, we first show in detail that an adequate treatment of physical effects, in particular the configuration interaction (including the core-valence electron correlation), is essential to produce atomic data of bound-bound and bound-free processes for gold plasmas, which are accurate enough to correctly explain the relative intensity of two strong absorption peaks experimentally observed located near photon energy of 70 and 80 eV. A detailed study is also carried out for gold plasmas of an average ionization degree sequence of 10, for both spectrally resolved opacities and Rosseland and Planck means. For comparison, results obtained by using an average atom model are also given to show that even for a relatively higher density of matter, correlation effects are also important to predict the correct positions of absorption peaks of transition arrays.

Computation of heats of transport in crystalline solids: II

NASA Astrophysics Data System (ADS)

Grout, P. J.; Lidiard, A. B.

2008-10-01

This paper explores the application of classical molecular dynamics to the computation of the heat of transport of Au atoms in a model of solid gold at several elevated temperatures above the Debye temperature. It is assumed that the solid shows vacancy disorder. The work shows that to obtain consistent and reliable results it is necessary (a) to use very small time steps (≈1 fs) in the molecular dynamics integration routine and (b) to take averages over a very large number of vacancy displacements—a number which varies with temperature but which is of the order of 105. The results for the reduced heat of transport for the Au atoms show that: (1) it is positive in sign, i.e. that the diffusion of Au atoms in a temperature gradient is biassed towards the cold region or equivalently that the vacancies tend to migrate towards the hotter region; (2) it is predicted to fall as the average temperature increases and that the variation is closely linear in (1/T); (3) its value at high T relative to the energy of activation for vacancy movement is close to the corresponding ratio of experimental quantities. Analysis of these results indicates that the method and model may allow reliable predictions for other metals having the face centred cubic structure.

Hydrogen bonds in concreto and in computro

NASA Astrophysics Data System (ADS)

Stouten, Pieter F. W.; Kroon, Jan

1988-07-01

Molecular dynamics simulations of liquid water and liquid methanol have been carried out. For both liquids an effective pair potential was used. The models were fitted to the heat of vaporization, pressure and various radial distribution functions resulting from diffraction experiments on liquids. In both simulations 216 molecules were put in a cubic periodical ☐. The system was loosely coupled to a temperature bath and to a pressure bath. Following an initial equilibration period relevant data were sampled during 15 ps. The distributions of oxygen—oxygen distances in hydrogen bonds obtained from the two simulations are essentially the same. The distribution obtained from crystal data is somewhat different: the maximum has about the same position, but the curve is much narrower, which can be expected merely from the fact that diffraction experiments only supply average atomic positions and hence average interatomic distances. When thermal motion is taken into account a closer likeness is observed.

Precisely detecting atomic position of atomic intensity images.

PubMed

Wang, Zhijun; Guo, Yaolin; Tang, Sai; Li, Junjie; Wang, Jincheng; Zhou, Yaohe

2015-03-01

We proposed a quantitative method to detect atomic position in atomic intensity images from experiments such as high-resolution transmission electron microscopy, atomic force microscopy, and simulation such as phase field crystal modeling. The evaluation of detection accuracy proves the excellent performance of the method. This method provides a chance to precisely determine atomic interactions based on the detected atomic positions from the atomic intensity image, and hence to investigate the related physical, chemical and electrical properties. Copyright © 2014 Elsevier B.V. All rights reserved.

Atomic substitutions in synthetic apatite; Insights from solid-state NMR spectroscopy

NASA Astrophysics Data System (ADS)

Vaughn, John S.

Apatite, Ca5(PO4)3X (where X = F, Cl, or OH), is a unique mineral group capable of atomic substitutions for cations and anions of varied size and charge. Accommodation of differing substituents requires some kind of structural adaptation, e.g. new atomic positions, vacancies, or coupled substitutions. These structural adaptations often give rise to important physicochemical properties relevant to a range of scientific disciplines. Examples include volatile trapping during apatite crystallization, substitution for large radionuclides for long-term storage of nuclear fission waste, substitution for fluoride to improve acid resistivity in dental enamel composed dominantly of hydroxylapatite, and the development of novel biomaterials with enhanced biocompatibility. Despite the importance and ubiquity of atomic substitutions in apatite materials, many of the mechanisms by which these reactions occur are poorly understood. Presence of substituents at dilute concentration and occupancy of disordered atomic positions hinder detection by bulk characterization methods such as X-ray diffraction (XRD) and infrared (IR) spectroscopy. Solid-state nuclear magnetic resonance (NMR) spectroscopy is an isotope-specific structural characterization technique that does not require ordered atomic arrangements, and is therefore well suited to investigate atomic substitutions and structural adaptations in apatite. In the present work, solid-state NMR is utilized to investigate structural adaptations in three different types of apatite materials; a series of near-binary F, Cl apatite, carbonate-hydroxylapatite compositions prepared under various synthesis conditions, and a heat-treated hydroxylapatite enriched in 17O. The results indicate that hydroxyl groups in low-H, near binary F,Cl apatite facilitate solid-solution between F and Cl via column reversals, which result in average hexagonal symmetry despite very dilute OH concentration ( 2 mol percent). In addition, 19F NMR spectra indicate that fluorine occupies a complex distribution of atomic positions, which give rise to complex 19F peak shapes owing to varied F-Ca distance. 13C NMR analysis of carbonate-hydroxylapatite indicates that AB-type carbonate hydroxylapatite can be prepared without the presence of sodium or heat treatment. Isotopic 17O enrichment of hydroxylapatite and 17O NMR analysis reveals distinct signals corresponding to phosphate and hydroxyl oxygens, and heat treatment under vacuum results in loss of hydroxyl signal due to decomposition to tricalcium phosphate, which was observed by powder X-Ray diffraction (PXRD).

Observation of dynamic atom-atom correlation in liquid helium in real space.

PubMed

Dmowski, W; Diallo, S O; Lokshin, K; Ehlers, G; Ferré, G; Boronat, J; Egami, T

2017-05-04

Liquid 4 He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4 He atoms in the Bose-Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom-atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.

Impact of Pb content on the physical parameters of Se-Te-Pb system

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

Anjali,; Sharma, Raman; Thakur, Nagesh

2015-05-15

In the present study, we have investigated the impact of Pb content on the physical parameters in Se-Te-Pb system via average coordination number, constraints, the fraction of floppy modes, cross-linking density, lone pairs electrons, heat of atomization, mean bond energy, cohesive energy and electronegativity. The bulk samples have been prepared by using melt quenching technique. X-ray diffraction pattern of various samples indicates the amorphous nature of investigated glassy alloys. It is observed that average coordination number, average number of constraints and cross-linking density increase with Pb content. However, lone-pair electrons, floppy modes, average heat of atomization, cohesive energy and meanmore » bond energy are found to decrease with Pb atomic percentage.« less

Identification of phases, symmetries and defects through local crystallography

DOE PAGES

Belianinov, Alex; He, Qian; Kravchenko, Mikhail; ...

2015-07-20

Here we report that advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. Here we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clusteringmore » and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. This analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.« less

Mechanical characterization of metallic nanowires by using a customized atomic microscope

NASA Astrophysics Data System (ADS)

Celik, Emrah

A new experimental method to characterize the mechanical properties of metallic nanowires is introduced. An accurate and fast mechanical characterization of nanowires requires simultaneous imaging and testing of nanowires. However, there exists no practical experimental procedure in the literature that provides a quantitative mechanical analysis and imaging of the nanowire specimens during mechanical testing. In this study, a customized atomic force microscope (AFM) is placed inside a scanning electron microscope (SEM) in order to locate the position of the nanowires. The tip of the atomic force microscope cantilever is utilized to bend and break the nanowires. The nanowires are prepared by electroplating of nickel ions into the nanoscale pores of the alumina membranes. Force versus bending displacement responses of these nanowires are measured experimentally and then compared against those of the finite element analysis and peridynamic simulations to extract their mechanical properties through an inverse approach. The average elastic modulus of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, varies between 220 GPa and 225 GPa. The elastic modulus of bulk nickel published in the literature is comparable to that of nickel nanowires. This observation agrees well with the previous findings on nanowires stating that the elastic modulus of nanowires with diameters over 100nm is similar to that of bulk counterparts. The average yield stress of nickel nanowires, which are extracted using finite element analysis and peridynamic simulations, is found to be between 3.6 GPa to 4.1 GPa. The average value of yield stress of nickel nanowires with 250nm diameter is significantly higher than that of bulk nickel. Higher yield stress of nickel nanowires observed in this study can be explained by the lower defect density of nickel nanowires when compared to their bulk counterparts. Deviation in the extracted mechanical properties is investigated by analyzing the major sources of uncertainty in the experimental procedure. The effects of the nanowire orientation, the loading position and the nanowire diameter on the mechanical test results are quantified using ANSYS simulations. Among all of these three sources of uncertainty investigated, the nanowire diameter has been found to have the most significant effect on the extracted mechanical properties.

To acquire more detailed radiation drive by use of ``quasi-steady'' approximation in atomic kinetics

NASA Astrophysics Data System (ADS)

Ren, Guoli; Pei, Wenbing; Lan, Ke; Gu, Peijun; Li, Xin

2012-10-01

In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum- number(n-level) average atom model(AAM) in NLTE plasma description. However, the detailed experimental frequency-dependant radiative drive differs from our n-level simulated drive, which reminds us the need of a more detailed atomic kinetics description. The orbital-quantum- number(nl-level) average atom model is a natural consideration, however the nl-level in-line calculation needs much more computational resource. By distinguishing the rapid bound-bound atomic processes from the relative slow bound-free atomic processes, we found a method to build up a more detailed bound electron distribution(nl-level even nlm-level) using in-line n-level calculated plasma conditions(temperature, density, and average ionization degree). We name this method ``quasi-steady approximation'' in atomic kinetics. Using this method, we re-build the nl-level bound electron distribution (Pnl), and acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more fine frequency-denpending spectrum structure which appears only in nl-level transition with same n number(n=0) .

Photoionization of Atoms and Molecules using a Configuration-Average Distorted-Wave Method

NASA Astrophysics Data System (ADS)

Pindzola, M. S.; Balance, C. P.; Loch, S. D.; Ludlow, J. A.

2011-05-01

A configuration-average distorted-wave method is applied to calculate the photoionization cross section for the outer subshells of the C atom and the C2 diatomic molecule. Comparisions are made with previous R-matrix and Hartree- Fock distorted-wave calculations.

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

Taylor, Sandra D.; Liu, Jia; Arey, Bruce W.

The distribution of iron resulting from the autocatalytic interaction of aqueous Fe(II) with the hematite (001) surface was directly mapped in three dimensions (3D) for the first time, using iron isotopic labelling and atom probe tomography (APT). Analyses of the mass spectrum showed that natural abundance ratios in 56Fe-dominant hematite are recovered at depth with good accuracy, whereas at the relict interface with 57Fe(II) solution evidence for hematite growth by oxidative adsorption of Fe(II) was found. 3D reconstructions of the isotope positions along the surface normal direction showed a zone enriched in 57Fe, which was consistent with an average netmore » adsorption of 3.2 – 4.3 57Fe atoms nm–2. Statistical analyses utilizing grid-based frequency distribution analyses show a heterogeneous, non-random distribution of oxidized Fe on the (001) surface, consistent with Volmer-Weber-like island growth. The unique 3D nature of the APT data provides an unprecedented means to quantify the atomic-scale distribution of sorbed 57Fe atoms and the extent of segregation on the hematite surface. This new ability to spatially map growth on single crystal faces at the atomic scale will enable resolution to long-standing unanswered questions about the underlying mechanisms for electron and atom exchange involved in a wide variety of redox-catalyzed processes at this archetypal and broadly relevant interface.« less

Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

PubMed

Nedolya, Anatoliy V; Bondarenko, Natalya V

2016-12-01

Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction <011> occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence.

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

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

Levashov, V. A.

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectorsmore » of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.« less

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors.

PubMed

Levashov, V A

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

Resolution Quality and Atom Positions in Sub-Angstrom Electron Microscopy

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

O'Keefe, Michael A.; Allard, Lawrence F.; Blom, Douglas A.

2005-02-15

Ability to determine whether an image peak represents one single atom or several depends on resolution of the HR-(S)TEM. Rayleigh's resolution criterion, an accepted standard in optics, was derived as a means for judging when two image intensity peaks from two sources of light (stars) are distinguishable from a single source. Atom spacings closer than the Rayleigh limit have been resolved in HR-TEM, suggesting that it may be useful to consider other limits, such as the Sparrow resolution criterion. From the viewpoint of the materials scientist, it is important to be able to use the image to determine whether anmore » image feature represents one or more atoms (resolution), and where the atoms (or atom columns) are positioned relative to one another (resolution quality). When atoms and the corresponding image peaks are separated by more than the Rayleigh limit of the HR-(S)TEM, it is possible to adjust imaging parameters so that relative peak positions in the image correspond to relative atom positions in the specimen. When atoms are closer than the Rayleigh limit, we must find the relationship of the peak position to the atom position by peak fitting or, if we have a suitable model, by image simulation. Our Rayleigh-Sparrow parameter QRS reveals the ''resolution quality'' of a microscope image. QRS values greater than 1 indicate a clearly resolved twin peak, while values between 1 and 0 mean a lower-quality resolution and an image with peaks displaced from the relative atom positions. The depth of the twin-peak minimum can be used to determine the value of QRS and the true separation of the atom peaks that sum to produce the twin peak in the image. The Rayleigh-Sparrow parameter can be used to refine relative atom positions in defect images where atoms are closer than the Rayleigh limit of the HR-(S)TEM, reducing the necessity for full image simulations from large defect models.« less

A Novel, Highly Stable Fold of the Immunoglobulin Binding Domain of Streptococcal Protein G

NASA Astrophysics Data System (ADS)

Gronenborn, Angela M.; Filpula, David R.; Essig, Nina Z.; Achari, Aniruddha; Whitlow, Marc; Wingfield, Paul T.; Marius Clore, G.

1991-08-01

The high-resolution three-dimensional structure of a single immunoglobulin binding domain (B1, which comprises 56 residues including the NH_2-terminal Met) of protein G from group G Streptococcus has been determined in solution by nuclear magnetic resonance spectroscopy on the basis of 1058 experimental restraints. The average atomic root-mean-square distribution about the mean coordinate positions is 0.27 angstrom (overset{circ}{mathrm A}) for the backbone atoms, 0.65 overset{circ}{mathrm A} for all atoms, and 0.39 overset{circ}{mathrm A} for atoms excluding disordered surface side chains. The structure has no disulfide bridges and is composed of a four-stranded β sheet, on top of which lies a long helix. The central two strands (β 1 and β 4), comprising the NH_2- and COOH-termini, are parallel, and the outer two strands (β 2 and β 3) are connected by the helix in a +3x crossover. This novel topology (-1, +3x, -1), coupled with an extensive hydrogen-bonding network and a tightly packed and buried hydrophobic core, is probably responsible for the extreme thermal stability of this small domain (reversible melting at 87^circC).

Resolution Quality and Atom Positions in Sub-?ngstr?m Electron Microscopy

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

O'Keefe, Michael A.; Allard Jr, Lawrence Frederick; Blom, Douglas Allen

2005-01-01

John Cowley pioneered use of transmission electron microscopy (TEM) for high-resolution imaging and helped spur improvements in resolution that enabled researchers to pinpoint the positions of all but the lightest atoms within a crystal structure. Sub-{angstrom} capabilities allow imaging of even the lightest atoms. Initially achieved with software aberration correction (focal-series reconstruction of the specimen exit-surface wave), sub-{angstrom} imaging will become commonplace for next-generation electron microscopes with hardware-corrected lenses and monochromated electron beams. Currently, advanced HR-TEMs can image columns of light atoms (carbon, oxygen, nitrogen) in complex structures, including the lithium atoms present in battery materials. The ability to determinemore » whether an image peak represents one single atom (or atom column) instead of several depends on the resolution of the HR-(S)TEM. Rayleigh's resolution criterion, an accepted standard in optics, was derived as a means for judging when two image intensity peaks from two sources of light (stars) are distinguishable from a single source. Atom spacings closer than the Rayleigh limit have been resolved in HR-TEM, suggesting that it may be useful to consider other limits, such as the Sparrow resolution criterion. From the viewpoint of the materials scientist, it is important to be able to use the image to determine whether an image feature represents one or more atoms (resolution), and where the atoms (or atom columns) are positioned relative to one another (resolution quality). When atoms and the corresponding image peaks are separated by more than the Rayleigh limit of the HR-(S)TEM, it is possible to adjust imaging parameters so that relative peak positions in the image correspond to relative atom positions in the specimen. When atoms are closer than the Rayleigh limit, we must find the relationship of the peak position to the atom position by peak fitting or, if we have a suitable model, by image simulation.« less

Observation of dynamic atom-atom correlation in liquid helium in real space

DOE PAGES

Dmowski, W.; Diallo, S. O.; Lokshin, K.; ...

2017-05-04

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Observation of dynamic atom-atom correlation in liquid helium in real space

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

Dmowski, W.; Diallo, S. O.; Lokshin, K.

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Super-Maxwellian helium evaporation from pure and salty water

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

Hahn, Christine; Kann, Zachary R.; Faust, Jennifer A.

2016-01-28

Helium atoms evaporate from pure water and salty solutions in super-Maxwellian speed distributions, as observed experimentally and modeled theoretically. The experiments are performed by monitoring the velocities of dissolved He atoms that evaporate from microjets of pure water at 252 K and 4–8.5 molal LiCl and LiBr at 232–252 K. The average He atom energies exceed the flux-weighted Maxwell-Boltzmann average of 2RT by 30% for pure water and 70% for 8.5m LiBr. Classical molecular dynamics simulations closely reproduce the observed speed distributions and provide microscopic insight into the forces that eject the He atoms from solution. Comparisons of the densitymore » profile and He kinetic energies across the water-vacuum interface indicate that the He atoms are accelerated by He–water collisions within the top 1-2 layers of the liquid. We also find that the average He atom kinetic energy scales with the free energy of solvation of this sparingly soluble gas. This free-energy difference reflects the steeply decreasing potential of mean force on the He atoms in the interfacial region, whose gradient is the repulsive force that tends to expel the atoms. The accompanying sharp decrease in water density suppresses the He–water collisions that would otherwise maintain a Maxwell-Boltzmann distribution, allowing the He atom to escape at high energies. Helium is especially affected by this reduction in collisions because its weak interactions make energy transfer inefficient.« less

Atomic displacements in the charge ice pyrochlore Bi2Ti2O6O' studied by neutron total scattering

NASA Astrophysics Data System (ADS)

Shoemaker, Daniel P.; Seshadri, Ram; Hector, Andrew L.; Llobet, Anna; Proffen, Thomas; Fennie, Craig J.

2010-04-01

The oxide pyrochlore Bi2Ti2O6O' is known to be associated with large displacements of Bi and O' atoms from their ideal crystallographic positions. Neutron total scattering, analyzed in both reciprocal and real space, is employed here to understand the nature of these displacements. Rietveld analysis and maximum entropy methods are used to produce an average picture of the structural nonideality. Local structure is modeled via large-box reverse Monte Carlo simulations constrained simultaneously by the Bragg profile and real-space pair distribution function. Direct visualization and statistical analyses of these models show the precise nature of the static Bi and O' displacements. Correlations between neighboring Bi displacements are analyzed using coordinates from the large-box simulations. The framework of continuous symmetry measures has been applied to distributions of O'Bi4 tetrahedra to examine deviations from ideality. Bi displacements from ideal positions appear correlated over local length scales. The results are consistent with the idea that these nonmagnetic lone-pair containing pyrochlore compounds can be regarded as highly structurally frustrated systems.

Direct demodulation method for heavy atom position determination in protein crystallography

NASA Astrophysics Data System (ADS)

Zhou, Liang; Liu, Zhong-Chuan; Liu, Peng; Dong, Yu-Hui

2013-01-01

The first step of phasing in any de novo protein structure determination using isomorphous replacement (IR) or anomalous scattering (AD) experiments is to find heavy atom positions. Traditionally, heavy atom positions can be solved by inspecting the difference Patterson maps. Due to the weak signals in isomorphous or anomalous differences and the noisy background in the Patterson map, the search for heavy atoms may become difficult. Here, the direct demodulation (DD) method is applied to the difference Patterson maps to reduce the noisy backgrounds and sharpen the signal peaks. The real space Patterson search by using these optimized maps can locate the heavy atom positions more accurately. It is anticipated that the direct demodulation method can assist in heavy atom position determination and facilitate the de novo structure determination of proteins.

Effective homogeneity of the exchange-correlation and non-interacting kinetic energy functionals under density scaling.

PubMed

Borgoo, Alex; Teale, Andrew M; Tozer, David J

2012-01-21

Correlated electron densities, experimental ionisation potentials, and experimental electron affinities are used to investigate the homogeneity of the exchange-correlation and non-interacting kinetic energy functionals of Kohn-Sham density functional theory under density scaling. Results are presented for atoms and small molecules, paying attention to the influence of the integer discontinuity and the choice of the electron affinity. For the exchange-correlation functional, effective homogeneities are highly system-dependent on either side of the integer discontinuity. By contrast, the average homogeneity-associated with the potential that averages over the discontinuity-is generally close to 4/3 when the discontinuity is computed using positive affinities for systems that do bind an excess electron and negative affinities for those that do not. The proximity to 4/3 becomes increasingly pronounced with increasing atomic number. Evaluating the discontinuity using a zero affinity in systems that do not bind an excess electron instead leads to effective homogeneities on the electron abundant side that are close to 4/3. For the non-interacting kinetic energy functional, the effective homogeneities are less system-dependent and the effect of the integer discontinuity is less pronounced. Average values are uniformly below 5/3. The study provides information that may aid the development of improved exchange-correlation and non-interacting kinetic energy functionals. © 2012 American Institute of Physics

Sb-induced strain fluctuations in a strained layer superlattice of InAs/InAsSb

DOE PAGES

Kim, Honggyu; Meng, Yifei; Klem, John F.; ...

2018-04-28

Here, we show that Sb substitution for As in a MBE grown InAs/InAsSb strained layer superlattice (SLS) is accompanied by significant strain fluctuations. The SLS was observed using scanning transmission electron microscopy along the [100] zone axis where the cation and anion atomic columns are separately resolved. Strain analysis based on atomic column positions reveals asymmetrical transitions in the strain profile across the SLS interfaces. The averaged strain profile is quantitatively fitted to the segregation model, which yields a distribution of Sb in agreement with our scanning tunneling microscopy result. The subtraction of the calculated strain reveals an increase inmore » strain fluctuations with the Sb concentration, as well as isolated regions with large strain deviations extending spatially over ~1 nm, which suggest the presence of point defects.« less

Sb-induced strain fluctuations in a strained layer superlattice of InAs/InAsSb

NASA Astrophysics Data System (ADS)

Kim, Honggyu; Meng, Yifei; Klem, John F.; Hawkins, Samuel D.; Kim, Jin K.; Zuo, Jian-Min

2018-04-01

We show that Sb substitution for As in a MBE grown InAs/InAsSb strained layer superlattice (SLS) is accompanied by significant strain fluctuations. The SLS was observed using scanning transmission electron microscopy along the [100] zone axis where the cation and anion atomic columns are separately resolved. Strain analysis based on atomic column positions reveals asymmetrical transitions in the strain profile across the SLS interfaces. The averaged strain profile is quantitatively fitted to the segregation model, which yields a distribution of Sb in agreement with the scanning tunneling microscopy result. The subtraction of the calculated strain reveals an increase in strain fluctuations with the Sb concentration, as well as isolated regions with large strain deviations extending spatially over ˜1 nm, which suggest the presence of point defects.

Sb-induced strain fluctuations in a strained layer superlattice of InAs/InAsSb

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

Kim, Honggyu; Meng, Yifei; Klem, John F.

Here, we show that Sb substitution for As in a MBE grown InAs/InAsSb strained layer superlattice (SLS) is accompanied by significant strain fluctuations. The SLS was observed using scanning transmission electron microscopy along the [100] zone axis where the cation and anion atomic columns are separately resolved. Strain analysis based on atomic column positions reveals asymmetrical transitions in the strain profile across the SLS interfaces. The averaged strain profile is quantitatively fitted to the segregation model, which yields a distribution of Sb in agreement with our scanning tunneling microscopy result. The subtraction of the calculated strain reveals an increase inmore » strain fluctuations with the Sb concentration, as well as isolated regions with large strain deviations extending spatially over ~1 nm, which suggest the presence of point defects.« less

How large B-factors can be in protein crystal structures.

PubMed

Carugo, Oliviero

2018-02-23

Protein crystal structures are potentially over-interpreted since they are routinely refined without any restraint on the upper limit of atomic B-factors. Consequently, some of their atoms, undetected in the electron density maps, are allowed to reach extremely large B-factors, even above 100 square Angstroms, and their final positions are purely speculative and not based on any experimental evidence. A strategy to define B-factors upper limits is described here, based on the analysis of protein crystal structures deposited in the Protein Data Bank prior 2008, when the tendency to allow B-factor to arbitrary inflate was limited. This B-factor upper limit (B_max) is determined by extrapolating the relationship between crystal structure average B-factor and percentage of crystal volume occupied by solvent (pcVol) to pcVol =100%, when, ab absurdo, the crystal contains only liquid solvent, the structure of which is, by definition, undetectable in electron density maps. It is thus possible to highlight structures with average B-factors larger than B_max, which should be considered with caution by the users of the information deposited in the Protein Data Bank, in order to avoid scientifically deleterious over-interpretations.

Use of multiwavelength emission from hollow cathode lamp for measurement of state resolved atom density of metal vapor produced by electron beam evaporation

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

Majumder, A.; Dikshit, B.; Bhatia, M. S.

2008-09-15

State resolved atom population of metal vapor having low-lying metastable states departs from equilibrium value. It needs to be experimentally investigated. This paper reports the use of hollow cathode lamp based atomic absorption spectroscopy technique to measure online the state resolved atom density (ground and metastable) of metal vapor in an atomic beam produced by a high power electron gun. In particular, the advantage of availability of multiwavelength emission in hollow cathode lamp is used to determine the atom density in different states. Here, several transitions pertaining to a given state have also been invoked to obtain the mean valuemore » of atom density thereby providing an opportunity for in situ averaging. It is observed that at higher source temperatures the atoms from metastable state relax to the ground state. This is ascribed to competing processes of atom-atom and electron-atom collisions. The formation of collision induced virtual source is inferred from measurement of atom density distribution profile along the width of the atomic beam. The total line-of-sight average atom density measured by absorption technique using hollow cathode lamp is compared to that measured by atomic vapor deposition method. The presence of collisions is further supported by determination of beaming exponent by numerically fitting the data.« less

Hybrid classical/quantum simulation for infrared spectroscopy of water

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

2018-05-01

We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.

Ultrafast molecular processes mapped by femtosecond x-ray diffraction

NASA Astrophysics Data System (ADS)

Elsaesser, Thomas

2012-02-01

X-ray diffraction with a femtosecond time resolution allows for mapping photoinduced structural dynamics on the length scale of a chemical bond and in the time domain of atomic and molecular motion. In a pump-probe approach, a femtosecond excitation pulse induces structural changes which are probed by diffracting a femtosecond hard x-ray pulse from the excited sample. The transient angular positions and intensities of diffraction peaks give insight into the momentary atomic or molecular positions and into the distribution of electronic charge density. The simultaneous measurement of changes on different diffraction peaks is essential for determining atom positions and charge density maps with high accuracy. Recent progress in the generation of ultrashort hard x-ray pulses (Cu Kα, wavelength λ=0.154 nm) in laser-driven plasma sources has led to the implementation of the powder diffraction and the rotating crystal method with a time resolution of 100 fs. In this contribution, we report new results from powder diffraction studies of molecular materials. A first series of experiments gives evidence of a so far unknown concerted transfer of electrons and protons in ammonium sulfate [(NH4)2SO4], a centrosymmetric structure. Charge transfer from the sulfate groups results in the sub-100 fs generation of a confined electron channel along the c-axis of the unit cell which is stabilized by transferring protons from the adjacent ammonium groups into the channel. Time-dependent charge density maps display a periodic modulation of the channel's charge density by low-frequency lattice motions with a concerted electron and proton motion between the channel and the initial proton binding site. A second study addresses atomic rearrangements and charge dislocations in the non-centrosymmetric potassium dihydrogen phosphate [KH2PO4, KDP]. Photoexcitation generates coherent low-frequency motions along the LO and TO phonon coordinates, leaving the average atomic positions unchanged. The time-dependent maps of electron density demonstrate a concomitant oscillatory relocation of electronic charge with a spatial amplitude of the order of a chemical bond length, two orders of magnitude larger than the vibrational amplitudes. The coherent phonon motions drive the charge relocation, similar to a soft mode driven phase transition between the ferro- and paraelectric phase of KDP.

Comparison of the Atomic Oxygen Erosion Depth and Cone Height of Various Materials at Hyperthermal Energy

NASA Technical Reports Server (NTRS)

Waters, Deborah L.; Banks, Bruce A.; Thorson, Stephen D.; deGroh, Kim, K.; Miller, Sharon K.

2007-01-01

Atomic oxygen readily reacts with most spacecraft polymer materials exposed to the low Earth orbital (LEO) environment. If the atomic oxygen arrival comes from a fixed angle of impact, the resulting erosion will foster the development of a change in surface morphology as material thickness decreases. Hydrocarbon and halopolymer materials, as well as graphite, are easily oxidized and textured by directed atomic oxygen in LEO at energies of approx.4.5 eV. What has been curious is that the ratio of cone height to erosion depth is quite different for different materials. The formation of cones under fixed direction atomic oxygen attack may contribute to a reduction in material tensile strength in excess of that which would occur if the cone height to erosion depth ratio was very low because of greater opportunities for crack initiation. In an effort to understand how material composition affects the ratio of cone height to erosion depth, an experimental investigation was conducted on 18 different materials exposed to a hyperthermal energy directed atomic oxygen source (approx.70 eV). The materials were first salt-sprayed to provide microscopic local areas that would be protected from atomic oxygen. This allowed erosion depth measurements to be made by scanning microscopy inspection. The polymers were then exposed to atomic oxygen produced by an end Hall ion source that was operated on pure oxygen. Samples were exposed to an atomic oxygen effective fluence of 1.0x10(exp 20) atoms/sq cm based on Kapton H polyimide erosion. The average erosion depth and average cone height were determined using field emission scanning electron microscopy (FESEM). The experimental ratio of average cone height to erosion depth is compared to polymer composition and other properties.

Directed Atom-by-Atom Assembly of Dopants in Silicon.

PubMed

Hudak, Bethany M; Song, Jiaming; Sims, Hunter; Troparevsky, M Claudia; Humble, Travis S; Pantelides, Sokrates T; Snijders, Paul C; Lupini, Andrew R

2018-05-17

The ability to controllably position single atoms inside materials is key for the ultimate fabrication of devices with functionalities governed by atomic-scale properties. Single bismuth dopant atoms in silicon provide an ideal case study in view of proposals for single-dopant quantum bits. However, bismuth is the least soluble pnictogen in silicon, meaning that the dopant atoms tend to migrate out of position during sample growth. Here, we demonstrate epitaxial growth of thin silicon films doped with bismuth. We use atomic-resolution aberration-corrected imaging to view the as-grown dopant distribution and then to controllably position single dopants inside the film. Atomic-scale quantum-mechanical calculations corroborate the experimental findings. These results indicate that the scanning transmission electron microscope is of particular interest for assembling functional materials atom-by-atom because it offers both real-time monitoring and atom manipulation. We envision electron-beam manipulation of atoms inside materials as an achievable route to controllable assembly of structures of individual dopants.

Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation

PubMed Central

2014-01-01

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method. PMID:24899871

Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation.

PubMed

Chen, Chang; Zhang, Jinhu; Dong, Guofeng; Shao, Hezhu; Ning, Bo-Yuan; Zhao, Li; Ning, Xi-Jing; Zhuang, Jun

2014-01-01

In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method.

Experimental investigation and numerical modelling of positive corona discharge: ozone generation

NASA Astrophysics Data System (ADS)

Yanallah, K; Pontiga, F; Fernández-Rueda, A; Castellanos, A

2009-03-01

The spatial distribution of the species generated in a wire-cylinder positive corona discharge in pure oxygen has been computed using a plasma chemistry model that includes the most significant reactions between electrons, ions, atoms and molecules. The plasma chemistry model is included in the continuity equations of each species, which are coupled with Poisson's equation for the electric field and the energy conservation equation for the gas temperature. The current-voltage characteristic measured in the experiments has been used as an input data to the numerical simulation. The numerical model is able to reproduce the basic structure of the positive corona discharge and highlights the importance of Joule heating on ozone generation. The average ozone density has been computed as a function of current intensity and compared with the experimental measurements of ozone concentration determined by UV absorption spectroscopy.

Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

PubMed Central

Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

2016-01-01

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

NASA Astrophysics Data System (ADS)

Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

2016-03-01

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.

Protective coating on positive lithium-metal-oxide electrodes for lithium batteries

DOEpatents

Johnson, Christopher S.; Thackeray, Michael M.; Kahaian, Arthur J.

2006-05-23

A positive electrode for a non-aqueous lithium cell comprising a LiMn_2-xM_xO₄ spinel structure in which M is one or more metal cations with an atomic number less than 52, such that the average oxidation state of the manganese ions is equal to or greater than 3.5, and in which 0.ltoreq.x.ltoreq.0.15, having one or more lithium spine oxide LiM'₂O₄ or lithiated spinel oxide Li_1+yM'₂O₄ compounds on the surface thereof in which M' are cobalt cations and in which 0.ltoreq.y.ltoreq.1.

Optimized atom position and coefficient coding for matching pursuit-based image compression.

PubMed

Shoa, Alireza; Shirani, Shahram

2009-12-01

In this paper, we propose a new encoding algorithm for matching pursuit image coding. We show that coding performance is improved when correlations between atom positions and atom coefficients are both used in encoding. We find the optimum tradeoff between efficient atom position coding and efficient atom coefficient coding and optimize the encoder parameters. Our proposed algorithm outperforms the existing coding algorithms designed for matching pursuit image coding. Additionally, we show that our algorithm results in better rate distortion performance than JPEG 2000 at low bit rates.

Atomic bomb health benefits.

PubMed

Luckey, T D

2008-01-01

Media reports of deaths and devastation produced by atomic bombs convinced people around the world that all ionizing radiation is harmful. This concentrated attention on fear of miniscule doses of radiation. Soon the linear no threshold (LNT) paradigm was converted into laws. Scientifically valid information about the health benefits from low dose irradiation was ignored. Here are studies which show increased health in Japanese survivors of atomic bombs. Parameters include decreased mutation, leukemia and solid tissue cancer mortality rates, and increased average lifespan. Each study exhibits a threshold that repudiates the LNT dogma. The average threshold for acute exposures to atomic bombs is about 100 cSv. Conclusions from these studies of atomic bomb survivors are: One burst of low dose irradiation elicits a lifetime of improved health.Improved health from low dose irradiation negates the LNT paradigm.Effective triage should include radiation hormesis for survivor treatment.

Large conditional single-photon cross-phase modulation

PubMed Central

Hosseini, Mahdi; Duan, Yiheng; Vuletić, Vladan

2016-01-01

Deterministic optical quantum logic requires a nonlinear quantum process that alters the phase of a quantum optical state by π through interaction with only one photon. Here, we demonstrate a large conditional cross-phase modulation between a signal field, stored inside an atomic quantum memory, and a control photon that traverses a high-finesse optical cavity containing the atomic memory. This approach avoids fundamental limitations associated with multimode effects for traveling optical photons. We measure a conditional cross-phase shift of π/6 (and up to π/3 by postselection on photons that remain in the system longer than average) between the retrieved signal and control photons, and confirm deterministic entanglement between the signal and control modes by extracting a positive concurrence. By upgrading to a state-of-the-art cavity, our system can reach a coherent phase shift of π at low loss, enabling deterministic and universal photonic quantum logic. PMID:27519798

Probing the structural and electronic properties of cationic rubidium-gold clusters: [AunRb]+ (n = 1-10)

NASA Astrophysics Data System (ADS)

Zhao, Ya-Ru; Zhang, Hai-Rong; Qian, Yu; Duan, Xu-Chao; Hu, Yan-Fei

2016-03-01

Density functional theory has been applied to study the geometric structures, relative stabilities, and electronic properties of cationic [AunRb]+ and Aun + 1+ (n = 1-10) clusters. For the lowest energy structures of [AunRb]+ clusters, the planar to three-dimensional transformation is found to occur at cluster size n = 4 and the Rb atoms prefer being located at the most highly coordinated position. The trends of the averaged atomic binding energies, fragmentation energies, second-order difference of energies, and energy gaps show pronounced even-odd alternations. It indicated that the clusters containing odd number of atoms maintain greater stability than the clusters in the vicinity. In particular, the [Au6Rb]+ clusters are the most stable isomer for [AunRb]+ clusters in the region of n = 1-10. The charges in [AunRb]+ clusters transfer from the Rb atoms to Aun host. Density of states revealed that the Au-5d, Au-5p, and Rb-4p orbitals hardly participated in bonding. In addition, it is found that the most favourable channel of the [AunRb]+ clusters is Rb+ cation ejection. The electronic localisation function (ELF) analysis of the [AunRb]+ clusters shown that strong interactions are not revealed in this study.

Effect of Sb content on the physical properties of Ge-Se-Te chalcogenide glasses

NASA Astrophysics Data System (ADS)

Vashist, Priyanka; Anjali, Patial, Balbir Singh; Thakur, Nagesh

2018-05-01

In the present study, the bulk as-(Se80Te20)94-xGe6Sbx (x = 0, 1, 2, 4, 6, 8) glasses were synthesized using melt quenching technique. The physical properties viz coordination number, lone pair of electrons, number of constraints, glass transition temperature, mean bond energy, cohesive energy, electro-negativity and average heat of atomization of the investigated composition are reported and discussed. It is inferred that on increasing Sb content; average coordination number, average number of constraints, mean bond energy, cohesive energy and glass transition temperature increases but lone pair of electrons, average heat of atomization and deviation of stoichiometry decreases.

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

PubMed

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

Stresses and elastic constants of crystalline sodium, from molecular dynamics

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

Schiferl, S.K.

1985-02-01

The stresses and the elastic constants of bcc sodium are calculated by molecular dynamics (MD) for temperatures to T = 340K. The total adiabatic potential of a system of sodium atoms is represented by pseudopotential model. The resulting expression has two terms: a large, strictly volume-dependent potential, plus a sum over ion pairs of a small, volume-dependent two-body potential. The stresses and the elastic constants are given as strain derivatives of the Helmholtz free energy. The resulting expressions involve canonical ensemble averages (and fluctuation averages) of the position and volume derivatives of the potential. An ensemble correction relates the resultsmore » to MD equilibrium averages. Evaluation of the potential and its derivatives requires the calculation of integrals with infinite upper limits of integration, and integrand singularities. Methods for calculating these integrals and estimating the effects of integration errors are developed. A method is given for choosing initial conditions that relax quickly to a desired equilibrium state. Statistical methods developed earlier for MD data are extended to evaluate uncertainties in fluctuation averages, and to test for symmetry. 45 refs., 10 figs., 4 tabs.« less

Crystal structure of bis­[(oxalato-κ2 O 1,O 2)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4 N)chromium(III)] dichromate octa­hydrate from synchrotron X-ray data

PubMed Central

Moon, Dohyun; Choi, Jong-Ha

2017-01-01

The asymmetric unit of the title compound, [Cr(C2O4)(C10H24N4)]2[Cr2O7]·8H2O (C10H24N4 = 1,4,8,11-tetra­aza­cyclo­tetra­decane, cyclam; C2O4 = oxalate, ox) contains one [Cr(ox)(cyclam)]+ cation, one half of a dichromate anion that lies about an inversion centre so that the bridging O atom is equally disordered over two positions, and four water mol­ecules. The terminal O atoms of the dichromate anion are also disordered over two positions with a refined occupancy ratio 0.586 (6):0.414 (6). The CrIII ion is coordinated by the four N atoms of the cyclam ligand and one bidentate oxalato ligand in a cis arrangement, resulting in a distorted octa­hedral geometry. The Cr—N(cyclam) bond lengths are in the range 2.069 (2)–2.086 (2) Å, while the average Cr—O(ox) bond length is 1.936 Å. The macrocyclic cyclam moiety adopts the cis-V conformation. The dichromate anion has a staggered conformation. The crystal structure is stabilized by inter­molecular hydrogen bonds involving the cyclam N—H groups and water O—H groups as donors, and the O atoms of oxalate ligand, water mol­ecules and the Cr2O7 2− anion as acceptors, giving rise to a three-dimensional network. PMID:28316819

Principles determining the structure of high-pressure forms of metals: The structures of cesium(IV) and cesium(V)

PubMed Central

Pauling, Linus

1989-01-01

Consideration of the relation between bond length and bond number and the average atomic volume for different ways of packing atoms leads to the conclusion that the average ligancy of atoms in a metal should increase when a phase change occurs on increasing the pressure. Minimum volume for each value of the ligancy results from triangular coordination polyhedra (with triangular faces), such as the icosahedron and the Friauf polyhedron. Electron transfer may permit atoms of an element to assume different ligancies. Application of these principles to Cs(IV) and Cs(V), which were previously assigned structures with ligancy 8 and 6, respectively, has led to the assignment to Cs(IV) of a primitive cubic unit cell with a = 16.11 Å and with about 122 atoms in the cube and to Cs(V) of a primitive cubic unit cell resembling that of Mg32(Al,Zn)49, with a = 16.97 Å and with 162 atoms in the cube. PMID:16578839

Influence of average ion energy and atomic oxygen flux per Si atom on the formation of silicon oxide permeation barrier coatings on PET

NASA Astrophysics Data System (ADS)

Mitschker, F.; Wißing, J.; Hoppe, Ch; de los Arcos, T.; Grundmeier, G.; Awakowicz, P.

2018-04-01

The respective effect of average incorporated ion energy and impinging atomic oxygen flux on the deposition of silicon oxide (SiO x ) barrier coatings for polymers is studied in a microwave driven low pressure discharge with additional variable RF bias. Under consideration of plasma parameters, bias voltage, film density, chemical composition and particle fluxes, both are determined relative to the effective flux of Si atoms contributing to film growth. Subsequently, a correlation with barrier performance and chemical structure is achieved by measuring the oxygen transmission rate (OTR) and by performing x-ray photoelectron spectroscopy. It is observed that an increase in incorporated energy to 160 eV per deposited Si atom result in an enhanced cross-linking of the SiO x network and, therefore, an improved barrier performance by almost two orders of magnitude. Furthermore, independently increasing the number of oxygen atoms to 10 500 per deposited Si atom also lead to a comparable barrier improvement by an enhanced cross-linking.

The Nominal/Generic Specific Heat per Average Atom Concept for CHNO Energetic Materials

DTIC Science & Technology

2006-07-01

Heat Per Average Atom for TATB. RDX . TNT. HMX . and HNS... HMX can exist in different solid polymorphic forms. At a certain temperature, TT, one form may change to another form if the heat energy of...densities ( p. ) up to, and including, crystals at TMD for TNT, RDX , HMX , and TATB. The presently proposed N/G CP magnitude, in certain temperature

SU-C-BRC-05: Monte Carlo Calculations to Establish a Simple Relation of Backscatter Dose Enhancement Around High-Z Dental Alloy to Its Atomic Number

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

Utsunomiya, S; Kushima, N; Katsura, K

Purpose: To establish a simple relation of backscatter dose enhancement around a high-Z dental alloy in head and neck radiation therapy to its average atomic number based on Monte Carlo calculations. Methods: The PHITS Monte Carlo code was used to calculate dose enhancement, which is quantified by the backscatter dose factor (BSDF). The accuracy of the beam modeling with PHITS was verified by comparing with basic measured data namely PDDs and dose profiles. In the simulation, a high-Z alloy of 1 cm cube was embedded into a tough water phantom irradiated by a 6-MV (nominal) X-ray beam of 10 cmmore » × 10 cm field size of Novalis TX (Brainlab). The ten different materials of high-Z alloys (Al, Ti, Cu, Ag, Au-Pd-Ag, I, Ba, W, Au, Pb) were considered. The accuracy of calculated BSDF was verified by comparing with measured data by Gafchromic EBT3 films placed at from 0 to 10 mm away from a high-Z alloy (Au-Pd-Ag). We derived an approximate equation to determine the relation of BSDF and range of backscatter to average atomic number of high-Z alloy. Results: The calculated BSDF showed excellent agreement with measured one by Gafchromic EBT3 films at from 0 to 10 mm away from the high-Z alloy. We found the simple linear relation of BSDF and range of backscatter to average atomic number of dental alloys. The latter relation was proven by the fact that energy spectrum of backscatter electrons strongly depend on average atomic number. Conclusion: We found a simple relation of backscatter dose enhancement around high-Z alloys to its average atomic number based on Monte Carlo calculations. This work provides a simple and useful method to estimate backscatter dose enhancement from dental alloys and corresponding optimal thickness of dental spacer to prevent mucositis effectively.« less

Atomic Bomb Health Benefits

PubMed Central

Luckey, T. D.

2008-01-01

Media reports of deaths and devastation produced by atomic bombs convinced people around the world that all ionizing radiation is harmful. This concentrated attention on fear of miniscule doses of radiation. Soon the linear no threshold (LNT) paradigm was converted into laws. Scientifically valid information about the health benefits from low dose irradiation was ignored. Here are studies which show increased health in Japanese survivors of atomic bombs. Parameters include decreased mutation, leukemia and solid tissue cancer mortality rates, and increased average lifespan. Each study exhibits a threshold that repudiates the LNT dogma. The average threshold for acute exposures to atomic bombs is about 100 cSv. Conclusions from these studies of atomic bomb survivors are: One burst of low dose irradiation elicits a lifetime of improved health.Improved health from low dose irradiation negates the LNT paradigm.Effective triage should include radiation hormesis for survivor treatment. PMID:19088902

Energy accommodation of 5-50 eV ions within an enclosure. [for subsequent detection by satellite-borne mass spectrometers

NASA Technical Reports Server (NTRS)

Humphris, R. R.; Boring, J. W.; Nelson, C. V.

1981-01-01

Beams of 5-50 eV He(+), Ar(+), Ne(+), O(+), and N2(+) ions were directed into an aluminum sphere, and the equilibrium number density of the atom or molecules was measured inside the sphere using a quadrupole mass spectrometer and signal averaging techniques. The equilibrium number density is inversely proportional to the average speed of the atoms; thus, the results are expressed in terms of the speed ratio, R = V(i)/V(s), where V(i) is the average speed within the enclosure, and V(s) is the average speed of atoms fully accommodated to the temperature of the wall. The speed ratios vary between 1.0 and 1.8. For N2, several values of R were less than 1; this was largely due to desorbed N2. There was no detectable number density for O, which is explained by the reaction of O with the surface.

The spatial distributions of large gap-like structure on Fe(Se,Te) single crystals observed by STM/STS

NASA Astrophysics Data System (ADS)

Sugimoto, Akira; Sakai, Yuta; Nagasaka, Kouhei; Ekino, Toshikazu

2015-11-01

The nanoscale spatial distributions of large gap-like structure on superconducting FeSe1-xTex were investigated by scanning tunneling microscopy/spectroscopy (STM/STS). The STM topography shows regular atomic lattice arrangements with the lattice spacing ∼0.38 nm, together with the randomly distributed large spots due to the excess Fe atoms. From the STS measurements, the small gap structures of Δ ∼ 7 meV were partly observed. On the other hand, the high-bias dI/dV curves exhibit the broad peak structures at the negative biases of VPG = -200 to -400 mV in the measured whole surface area. The average of these large gaps is |VPGave| ∼ 305 mV with the standard deviation of σ ∼ 48 mV. The spatial distributions of the VPG exhibit the domain structures consisting of the relatively smaller gaps (<250 meV), which correspond to the excess Fe positions. The small gap Δ ∼ 7 meV is also observed at those positions, suggesting that the excess Fe affects the electronic structures of FeSe1-xTex.

X-ray investigation of molten crystal hydrates H2SO4(nH2O) and HNO3(nH2O)

NASA Technical Reports Server (NTRS)

Romanova, A. V.; Skryshevskiy, A. F.

1979-01-01

Integral analysis of the intensity of the electron density distribution curve in molten crystal hydrates provided by X-ray analysis, permits the following conclusions on the structure of the complex SO and NO ions, and the short-range order in the structure of the solution. The SO4 ion in the solution has a tetrahedral structure with an S to O distance equal to 1.5 A. For the NO3 in the solution, a planar triangular shape is probable, with an N to O distance equal to 1.2 A. Preferential distances between each of the oxygens of the SO ion and the nearest molecules of water proved near to the corresponding distances in solid crystal hydrates. For an (H2SO4)(H2O) solution, the average number of water molecules surrounding each oxygen atom of the SO4 (--) ion was on the order of 1.3 molecules. Hence the preferential distances between the water molecules and the oxygen atoms of the SO ion, and the preference of their mutual position, correspond to the fixed position of these same elements of the structure in the solid crystal hydrate.

MEASUREMENT AND MODELING OF Na-LIKE Fe XVI INNER-SHELL SATELLITES BETWEEN 14.5 A AND 18 A

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

Graf, A.; Beiersdorfer, P.; Brown, G. V.

2009-04-20

We have used the University of California Lawrence Livermore National Laboratory's EBIT-I electron beam ion trap to perform measurements of the wavelengths and relative intensities of the X-ray lines from inner-shell satellite transitions in sodium-like Fe XVI. The measurements were carried out with high-resolution crystal and grating spectrometers and covered the 14.5-18 A wavelength band. In contrast to some predicted line strengths and positions found in the literature, our results show that the strongest relatively unblended inner-shell satellites of Fe XVI are located near 15.2 A. This is near the location of the 3d{yields} 2p intercombination line in Fe XVII.more » Calculations using the Flexible Atomic Code (FAC) are presented. The average deviation between the EBIT-I measurements and the FAC calculations for the wavelength positions and line ratios are 22 mA and a factor of 2.3, respectively, where the average is taken over the ten features included in this work.« less

Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

DOE PAGES

Wang, Xu; Le, Anh -Thu; Yu, Chao; ...

2016-03-30

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. Lastly, amore » simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method.« less

Preparation and structure of BiCrTeO{sub 6}: A new compound in Bi–Cr–Te–O system. Thermal expansion studies of Cr{sub 2}TeO{sub 6}, Bi{sub 2}TeO{sub 6} and BiCrTeO{sub 6}

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

Vats, Bal Govind; Phatak, Rohan; Krishnan, K.

Graphical abstract: A new compound BiCrTeO{sub 6} in the Bi–Cr–Te–O system was prepared by solid state route and characterized by X-ray diffraction method. The crystal structure of BiCrTeO{sub 6} shows that there is one distinct site for bismuth (Bi) atom (pink color), one chromium rich (Cr/Te = 68/32) (blue/green color), one tellurium rich (Te/Cr = 68/32) sites (green/blue color), and one distinct site for oxygen (O) atom (red color) in the unit cell. All cations in this structure show an octahedral coordination with oxygen atoms at the corners. The thermogram (TG) of the compound in air shows that it ismore » stable up to 1103 K and decomposes thereafter. The thermal expansion behaviour of BiCrTeO{sub 6} was studied using high temperature X-ray diffraction method from room temperature to 923 K under vacuum of 10{sup −8} atmosphere and showed positive thermal expansion with the average volume thermal expansion coefficients of 16.0 × 10{sup −6}/K. - Highlights: • A new compound BiCrTeO{sub 6} in Bi–Cr–Te–O system was prepared and characterized. • The crystal structure of BiCrTeO{sub 6} was determined by Rietveld refinement method. • The structure of BiCrTeO{sub 6} shows an octahedral coordination for all the metal ions. • The thermal expansion behavior of BiCrTeO{sub 6} from room temperature to 923 K showed a positive thermal expansion. • The average volume thermal expansion coefficient for BiCrTeO{sub 6} is 16.0 × 10{sup −6}/K. - Abstract: A new compound BiCrTeO{sub 6} in Bi–Cr–Te–O system was prepared by solid state reaction of Bi{sub 2}O{sub 3}, Cr{sub 2}O{sub 3} and H{sub 6}TeO{sub 6} in oxygen and characterized by X-ray diffraction (XRD) method. It could be indexed on a trigonal lattice, with the space group P-31c, unit cell parameters a = 5.16268(7) Å and c = 9.91861(17) Å. The crystal structure of BiCrTeO{sub 6} was determined by Rietveld refinement method using the powder XRD data. Structure shows that there is one distinct site for bismuth (Bi) atom, one chromium rich (Cr/Te = 68/32), and one tellurium rich (Te/Cr = 68/32) sites, and one distinct site for oxygen (O) atom in the unit cell. All cations in this structure show an octahedral coordination with oxygen atoms at the corners. The thermogravimetric analysis (TGA) of the compound in air shows that it is stable up to 1103 K and decomposes thereafter. The thermal expansion behavior of Cr{sub 2}TeO{sub 6}, Bi{sub 2}TeO{sub 6} and BiCrTeO{sub 6} was studied using High Temperature X-ray diffraction (HTXRD) method from room temperature to 973, 873 and 923 K respectively under vacuum of 10{sup −8} atmospheres. All the compounds showed positive thermal expansion with the average volume thermal expansion coefficients of 14.38 × 10{sup −6}/K, 22.0 × 10{sup −6}/K and 16.0 × 10{sup −6}/K respectively.« less

Accurate X-ray diffraction studies of KTiOPO{sub 4} single crystals doped with niobium

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

Novikova, N. E., E-mail: natnov@ns.crys.ras.ru; Sorokina, N. I.; Alekseeva, O. A.

2017-01-15

Single crystals of potassium titanyl phosphate doped with 4% of niobium (КТР:4%Nb) and 6% of niobium (KTP:6%Nb) are studied by accurate X-ray diffraction at room temperature. The niobium atoms are localized near the Ti1 and Ti2 atomic positions, and their positions are for the first time refined independent of the titanium atomic positions. Maps of difference electron density in the vicinity of K1 and K2 atomic positions are analyzed. It is found that in the structure of crystal КТР:4%Nb, additional positions of K atoms are located farther from the main positions and from each other than in КТР and KTP:6%Nbmore » crystals. The nonuniform distribution of electron density found in the channels of the КТР:4%Nb structure is responsible for ~20% increase in the signal of second harmonic generation.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

DOE PAGES

Stewart, James A.; Brookman, G.; Price, Patrick Michael; ...

2018-04-25

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

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

Stewart, James A.; Brookman, G.; Price, Patrick Michael

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage productionmore » and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.« less

Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

NASA Astrophysics Data System (ADS)

Stewart, J. A.; Brookman, G.; Price, P.; Franco, M.; Ji, W.; Hattar, K.; Dingreville, R.

2018-04-01

The evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. This characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.

FUNCTION GENERATOR FOR ANALOGUE COMPUTERS

DOEpatents

Skramstad, H.K.; Wright, J.H.; Taback, L.

1961-12-12

An improved analogue computer is designed which can be used to determine the final ground position of radioactive fallout particles in an atomic cloud. The computer determines the fallout pattern on the basis of known wind velocity and direction at various altitudes, and intensity of radioactivity in the mushroom cloud as a function of particle size and initial height in the cloud. The output is then displayed on a cathode-ray tube so that the average or total luminance of the tube screen at any point represents the intensity of radioactive fallout at the geographical location represented by that point. (AEC)

Operation of the computer model for microenvironment atomic oxygen exposure

NASA Technical Reports Server (NTRS)

Bourassa, R. J.; Gillis, J. R.; Gruenbaum, P. E.

1995-01-01

A computer model for microenvironment atomic oxygen exposure has been developed to extend atomic oxygen modeling capability to include shadowing and reflections. The model uses average exposure conditions established by the direct exposure model and extends the application of these conditions to treat surfaces of arbitrary shape and orientation.

Statistical study of defects caused by primary knock-on atoms in fcc Cu and bcc W using molecular dynamics

NASA Astrophysics Data System (ADS)

Warrier, M.; Bhardwaj, U.; Hemani, H.; Schneider, R.; Mutzke, A.; Valsakumar, M. C.

2015-12-01

We report on molecular Dynamics (MD) simulations carried out in fcc Cu and bcc W using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code to study (i) the statistical variations in the number of interstitials and vacancies produced by energetic primary knock-on atoms (PKA) (0.1-5 keV) directed in random directions and (ii) the in-cascade cluster size distributions. It is seen that around 60-80 random directions have to be explored for the average number of displaced atoms to become steady in the case of fcc Cu, whereas for bcc W around 50-60 random directions need to be explored. The number of Frenkel pairs produced in the MD simulations are compared with that from the Binary Collision Approximation Monte Carlo (BCA-MC) code SDTRIM-SP and the results from the NRT model. It is seen that a proper choice of the damage energy, i.e. the energy required to create a stable interstitial, is essential for the BCA-MC results to match the MD results. On the computational front it is seen that in-situ processing saves the need to input/output (I/O) atomic position data of several tera-bytes when exploring a large number of random directions and there is no difference in run-time because the extra run-time in processing data is offset by the time saved in I/O.

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

PubMed

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

2010-05-01

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

Radon flux at King George Island, Antarctic Peninsula.

PubMed

Evangelista, H; Pereira, E B

2002-01-01

Fluxes of 222Rn from the ice-free terrain to the atmosphere were measured directly, for the first time, at the Brazilian Antarctic Station Ferraz during the summer field campaign of 1998/99. Average value for the flux was 7.7 +/- 4.8 x 10(-2) atoms cm(-2) s(-1) and it ranged between 0.21 x 10(-2) atoms cm(-2) s(-1) and 28 x l0(-2) atoms cm(-2) s(-1). The average flux of 220Rn was estimated to be 23 atoms cm(-2) s(-1), using a combination of two techniques: nuclear track detection and alpha spectrometry of radon daughters. It was found that the production of radon by uranium (41.54 + /-7.17 Bq kg(-1)) and thorium (57.97 +/- 12.14 Bq kg(-1)) equivalent soil contents, and a diffusion coefficient derived from experimental data for the local terrain could account for this average flux. Nevertheless, the large surges of 222Rn in the atmosphere frequently observed for that area could not be explained by this flux only.

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111).

PubMed

Kroes, Geert-Jan; Pavanello, Michele; Blanco-Rey, María; Alducin, Maite; Auerbach, Daniel J

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of the incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction ("EF") model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated "post" ("p") the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.

Isolating and moving single atoms using silicon nanocrystals

DOEpatents

Carroll, Malcolm S.

2010-09-07

A method is disclosed for isolating single atoms of an atomic species of interest by locating the atoms within silicon nanocrystals. This can be done by implanting, on the average, a single atom of the atomic species of interest into each nanocrystal, and then measuring an electrical charge distribution on the nanocrystals with scanning capacitance microscopy (SCM) or electrostatic force microscopy (EFM) to identify and select those nanocrystals having exactly one atom of the atomic species of interest therein. The nanocrystals with the single atom of the atomic species of interest therein can be sorted and moved using an atomic force microscope (AFM) tip. The method is useful for forming nanoscale electronic and optical devices including quantum computers and single-photon light sources.

Pursuit of the Kramers-Henneberger atom

NASA Astrophysics Data System (ADS)

Wei, Qi; Wang, Pingxiao; Kais, Sabre; Herschbach, Dudley

2017-09-01

Superstrong femtosecond pulsed lasers can profoundly alter electronic structure of atoms and molecules. The oscillating laser field drives one or more electrons almost free. When averaged over, the rapid oscillations combine with the static Coulomb potential to create an effective binding potential. The consequent array of bound states comprises the ;Kramers-Henneberger Atom;. Theorists have brought forth many properties of KH atoms, yet convincing experimental evidence is meager. We examine a remarkable experiment accelerating atoms (Eichmann et al., 2009). It offers tantalizing evidence for the KH atom, with prospects for firm confirmation by adjustment of laser parameters.

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

I. J. van Rooyen; E. Olivier; J. H Neethlin

Electron microscopy examinations of selected coated particles from the first advanced gas reactor experiment (AGR-1) at Idaho National Laboratory (INL) provided important information on fission product distribution and chemical composition. Furthermore, recent research using STEM analysis led to the discovery of Ag at SiC grain boundaries and triple junctions. As these Ag precipitates were nano-sized, high resolution transmission electron microscopy (HRTEM) examination was used to provide more information at the atomic level. This paper describes some of the first HRTEM results obtained by examining a particle from Compact 4-1-1, which was irradiated to an average burnup of 19.26% fissions permore » initial metal atom (FIMA), a time average, volume-averaged temperature of 1072°C; a time average, peak temperature of 1182°C and an average fast fluence of 4.13 x 1021 n/cm2. Based on gamma analysis, it is estimated that this particle may have released as much as 10% of its available Ag-110m inventory during irradiation. The HRTEM investigation focused on Ag, Pd, Cd and U due to the interest in Ag transport mechanisms and possible correlation with Pd, Ag and U previously found. Additionally, Compact 4-1-1 contains fuel particles fabricated with a different fuel carrier gas composition and lower deposition temperatures for the SiC layer relative to the Baseline fabrication conditions, which are expected to reduce the concentration of SiC defects resulting from uranium dispersion. Pd, Ag, and Cd were found to co-exist in some of the SiC grain boundaries and triple junctions whilst U was found to be present in the micron-sized precipitates as well as separately in selected areas at grain boundaries. This study confirmed the presence of Pd both at inter- and intragranular positions; in the latter case specifically at stacking faults. Small Pd nodules were observed at a distance of about 6.5 micron from the inner PyC/SiC interface.« less

Restoring the lattice of Si-based atom probe reconstructions for enhanced information on dopant positioning.

PubMed

Breen, Andrew J; Moody, Michael P; Ceguerra, Anna V; Gault, Baptiste; Araullo-Peters, Vicente J; Ringer, Simon P

2015-12-01

The following manuscript presents a novel approach for creating lattice based models of Sb-doped Si directly from atom probe reconstructions for the purposes of improving information on dopant positioning and directly informing quantum mechanics based materials modeling approaches. Sophisticated crystallographic analysis techniques are used to detect latent crystal structure within the atom probe reconstructions with unprecedented accuracy. A distortion correction algorithm is then developed to precisely calibrate the detected crystal structure to the theoretically known diamond cubic lattice. The reconstructed atoms are then positioned on their most likely lattice positions. Simulations are then used to determine the accuracy of such an approach and show that improvements to short-range order measurements are possible for noise levels and detector efficiencies comparable with experimentally collected atom probe data. Copyright © 2015 Elsevier B.V. All rights reserved.

Tartarus: A relativistic Green's function quantum average atom code

DOE PAGES

Gill, Nathanael Matthew; Starrett, Charles Edward

2017-06-28

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Tartarus: A relativistic Green's function quantum average atom code

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

Gill, Nathanael Matthew; Starrett, Charles Edward

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Predicting Atomic Decay Rates Using an Informational-Entropic Approach

NASA Astrophysics Data System (ADS)

Gleiser, Marcelo; Jiang, Nan

2018-06-01

We show that a newly proposed Shannon-like entropic measure of shape complexity applicable to spatially-localized or periodic mathematical functions known as configurational entropy (CE) can be used as a predictor of spontaneous decay rates for one-electron atoms. The CE is constructed from the Fourier transform of the atomic probability density. For the hydrogen atom with degenerate states labeled with the principal quantum number n, we obtain a scaling law relating the n-averaged decay rates to the respective CE. The scaling law allows us to predict the n-averaged decay rate without relying on the traditional computation of dipole matrix elements. We tested the predictive power of our approach up to n = 20, obtaining an accuracy better than 3.7% within our numerical precision, as compared to spontaneous decay tables listed in the literature.

Predicting Atomic Decay Rates Using an Informational-Entropic Approach

NASA Astrophysics Data System (ADS)

Gleiser, Marcelo; Jiang, Nan

2018-02-01

We show that a newly proposed Shannon-like entropic measure of shape complexity applicable to spatially-localized or periodic mathematical functions known as configurational entropy (CE) can be used as a predictor of spontaneous decay rates for one-electron atoms. The CE is constructed from the Fourier transform of the atomic probability density. For the hydrogen atom with degenerate states labeled with the principal quantum number n, we obtain a scaling law relating the n-averaged decay rates to the respective CE. The scaling law allows us to predict the n-averaged decay rate without relying on the traditional computation of dipole matrix elements. We tested the predictive power of our approach up to n = 20, obtaining an accuracy better than 3.7% within our numerical precision, as compared to spontaneous decay tables listed in the literature.

Reaction limited aggregation in surfactant-mediated epitaxy

NASA Astrophysics Data System (ADS)

Wu, Jing; Liu, Bang-Gui; Zhang, Zhenyu; Wang, E. G.

2000-05-01

A theoretical model for reaction limited aggregation (RLA) is introduced to study the effect of a monolayer of surfactant on the formation of two-dimensional islands in heteroepitaxial and homoepitaxial growth. In this model the basic atomic processes are considered as follows. A stable island consists of the adatoms that have exchanged positions with the surfactant atoms beneath them. Movable active adatoms may (a) diffuse on the surfactant terrace, (b) exchange positions with the surfactant atoms beneath them and become island seeds (seed exchange), or (c) stick to stable islands and become stuck but still active adatoms. The rate-limiting step for the formation of a stable island is the seed exchange. Furthermore, a stuck but still active adatom must overcome a sizable potential-energy barrier to exchange positions with the surfactant atom beneath it and become a member of the stable island (aided exchange). The seed exchange process can occur with an adatom or collectively with an addimer. In the case of dimer exchange, the diffusing adatoms on the surfactant terrace can meet and (after exchanging) form stable dimers, which can then become island seeds. Systematic kinetic Monte Carlo simulations and rate-equation analysis of the model are carried out. The key finding of these simulations is that a counterintuitive fractal-to-compact island shape transition can be induced either by increasing deposition flux or by decreasing growth temperature. This major qualitative conclusion is valid for both the monomer and the dimer seed exchanges and for two different substrate lattices (square and triangular, respectively), although there are some quantitative differences in the flux and temperature dependence of the island density. The shape transition observed is contrary to the prediction of the classic diffusion-limited aggregation (DLA) theory, but in excellent qualitative agreement with recent experiments. In rationalizing the main finding, it is crucial to realize that the adatoms stuck to a stable island edge are still active and are surrounded by the surfactant atoms. Therefore, these stuck atoms cannot capture incoming adatoms before they join the island through aided exchange. As a result, an incoming adatom must on average hit the island many times before it finally finds a free edge site to stick to. This search is effectively equivalent to edge diffusion in DLA theory. The stuck adatoms thus act as shields which prevent other mobile adatoms from sticking to the stable islands. This shielding effect, determined by the aided exchange barrier and the density of the mobile adatoms, plays an essential role in inducing the above shape transition in surfactant-mediated epitaxial growth.

Effects of quantum coherence and interference in atoms near nanoparticles

NASA Astrophysics Data System (ADS)

Dhayal, Suman; Rostovtsev, Yuri V.

2016-04-01

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

High-precision two-dimensional atom localization from four-wave mixing in a double-Λ four-level atomic system

NASA Astrophysics Data System (ADS)

Shui, Tao; Yang, Wen-Xing; Chen, Ai-Xi; Liu, Shaopeng; Li, Ling; Zhu, Zhonghu

2018-03-01

We propose a scheme for high-precision two-dimensional (2D) atom localization via the four-wave mixing (FWM) in a four-level double-Λ atomic system. Due to the position-dependent atom-field interaction, the 2D position information of the atoms can be directly determined by the measurement of the normalized light intensity of output FWM-generated field. We further show that, when the position-dependent generated FWM field has become sufficiently intense, efficient back-coupling to the FWM generating state becomes important. This back-coupling pathway leads to competitive multiphoton destructive interference of the FWM generating state by three supplied and one internally generated fields. We find that the precision of 2D atom localization can be improved significantly by the multiphoton destructive interference and depends sensitively on the frequency detunings and the pump field intensity. Interestingly enough, we show that adjusting the frequency detunings and the pump field intensity can modify significantly the FWM efficiency, and consequently lead to a redistribution of the atoms. As a result, the atom can be localized in one of four quadrants with holding the precision of atom localization.

Porphyrins and their synthesis from dipyrromethanes and aldehydes

DOEpatents

Wijesekera, Tilak; Lyons, James E.; Ellis, Jr., Paul E.

1998-01-01

The invention comprises new compositions of matter, which are iron, manganese, cobalt or ruthenium complexes of porphyrins having hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. The invention also comprises new compositions of matter in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also provided.

Porphyrins and their synthesis from dipyrromethanes and aldehydes

DOEpatents

Wijesekera, T.; Lyons, J.E.; Ellis, P.E. Jr.

1998-06-02

The invention comprises new compositions of matter, which are iron, manganese, cobalt or ruthenium complexes of porphyrins having hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. The invention also comprises new compositions of matter in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also provided.

Canceling the Gravity Gradient Phase Shift in Atom Interferometry.

PubMed

D'Amico, G; Rosi, G; Zhan, S; Cacciapuoti, L; Fattori, M; Tino, G M

2017-12-22

Gravity gradients represent a major obstacle in high-precision measurements by atom interferometry. Controlling their effects to the required stability and accuracy imposes very stringent requirements on the relative positioning of freely falling atomic clouds, as in the case of precise tests of Einstein's equivalence principle. We demonstrate a new method to exactly compensate the effects introduced by gravity gradients in a Raman-pulse atom interferometer. By shifting the frequency of the Raman lasers during the central π pulse, it is possible to cancel the initial position- and velocity-dependent phase shift produced by gravity gradients. We apply this technique to simultaneous interferometers positioned along the vertical direction and demonstrate a new method for measuring local gravity gradients that does not require precise knowledge of the relative position between the atomic clouds. Based on this method, we also propose an improved scheme to determine the Newtonian gravitational constant G towards the 10 ppm relative uncertainty.

Canceling the Gravity Gradient Phase Shift in Atom Interferometry

NASA Astrophysics Data System (ADS)

D'Amico, G.; Rosi, G.; Zhan, S.; Cacciapuoti, L.; Fattori, M.; Tino, G. M.

2017-12-01

Gravity gradients represent a major obstacle in high-precision measurements by atom interferometry. Controlling their effects to the required stability and accuracy imposes very stringent requirements on the relative positioning of freely falling atomic clouds, as in the case of precise tests of Einstein's equivalence principle. We demonstrate a new method to exactly compensate the effects introduced by gravity gradients in a Raman-pulse atom interferometer. By shifting the frequency of the Raman lasers during the central π pulse, it is possible to cancel the initial position- and velocity-dependent phase shift produced by gravity gradients. We apply this technique to simultaneous interferometers positioned along the vertical direction and demonstrate a new method for measuring local gravity gradients that does not require precise knowledge of the relative position between the atomic clouds. Based on this method, we also propose an improved scheme to determine the Newtonian gravitational constant G towards the 10 ppm relative uncertainty.

Drug Distribution. Part 1. Models to Predict Membrane Partitioning.

PubMed

Nagar, Swati; Korzekwa, Ken

2017-03-01

Tissue partitioning is an important component of drug distribution and half-life. Protein binding and lipid partitioning together determine drug distribution. Two structure-based models to predict partitioning into microsomal membranes are presented. An orientation-based model was developed using a membrane template and atom-based relative free energy functions to select drug conformations and orientations for neutral and basic drugs. The resulting model predicts the correct membrane positions for nine compounds tested, and predicts the membrane partitioning for n = 67 drugs with an average fold-error of 2.4. Next, a more facile descriptor-based model was developed for acids, neutrals and bases. This model considers the partitioning of neutral and ionized species at equilibrium, and can predict membrane partitioning with an average fold-error of 2.0 (n = 92 drugs). Together these models suggest that drug orientation is important for membrane partitioning and that membrane partitioning can be well predicted from physicochemical properties.

FAST TRACK COMMUNICATION: Evaluation of the In concentration of an InxGa1-xSb alloy layer in cross-sectional HRTEM images of III-V semiconductor superlattices

NASA Astrophysics Data System (ADS)

Quan, Maohua; Guo, Fengyun; Li, Meicheng; Zhao, Liancheng

2010-08-01

Atomic-scale positional resolved lattice spacing measurement is used to study the In concentration of the alloy layer in InAs/InxGa1-xSb superlattices by the molecular beam epitaxy techniques. The unstrained lattice distance d along three directions, [0 0 1], [1 1 0] and [1 1 1], was measured and the average lattice constant was calculated. The experimental lattice constants of InAs layers are almost equal to the theoretical ones. We have found that the average lattice constant of In0.25Ga0.75Sb alloy layers is in good agreement with previously reported Vegard's values, being slightly larger. The results indicate that the In concentration of x = 0.18 has a larger deviation compared with the designed values.

Three-dimensional scanning force/tunneling spectroscopy at room temperature.

PubMed

Sugimoto, Yoshiaki; Ueda, Keiichi; Abe, Masayuki; Morita, Seizo

2012-02-29

We simultaneously measured the force and tunneling current in three-dimensional (3D) space on the Si(111)-(7 × 7) surface using scanning force/tunneling microscopy at room temperature. The observables, the frequency shift and the time-averaged tunneling current were converted to the physical quantities of interest, i.e. the interaction force and the instantaneous tunneling current. Using the same tip, the local density of states (LDOS) was mapped on the same surface area at constant height by measuring the time-averaged tunneling current as a function of the bias voltage at every lateral position. LDOS images at negative sample voltages indicate that the tip apex is covered with Si atoms, which is consistent with the Si-Si covalent bonding mechanism for AFM imaging. A measurement technique for 3D force/current mapping and LDOS imaging on the equivalent surface area using the same tip was thus demonstrated.

Averaging scheme for atomic resolution off-axis electron holograms.

PubMed

Niermann, T; Lehmann, M

2014-08-01

All micrographs are limited by shot-noise, which is intrinsic to the detection process of electrons. For beam insensitive specimen this limitation can in principle easily be circumvented by prolonged exposure times. However, in the high-resolution regime several instrumental instabilities limit the applicable exposure time. Particularly in the case of off-axis holography the holograms are highly sensitive to the position and voltage of the electron-optical biprism. We present a novel reconstruction algorithm to average series of off-axis holograms while compensating for specimen drift, biprism drift, drift of biprism voltage, and drift of defocus, which all might cause problematic changes from exposure to exposure. We show an application of the algorithm utilizing also the possibilities of double biprism holography, which results in a high quality exit-wave reconstruction with 75 pm resolution at a very high signal-to-noise ratio. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

PubMed

Johnson, W R; Nilsen, J

2016-03-01

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

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

DOE PAGES

Johnson, W. R.; Nilsen, J.

2016-03-14

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

Statistical evaluation of an inductively coupled plasma atomic emission spectrometric method for routine water quality testing

USGS Publications Warehouse

Garbarino, J.R.; Jones, B.E.; Stein, G.P.

1985-01-01

In an interlaboratory test, inductively coupled plasma atomic emission spectrometry (ICP-AES) was compared with flame atomic absorption spectrometry and molecular absorption spectrophotometry for the determination of 17 major and trace elements in 100 filtered natural water samples. No unacceptable biases were detected. The analysis precision of ICP-AES was found to be equal to or better than alternative methods. Known-addition recovery experiments demonstrated that the ICP-AES determinations are accurate to between plus or minus 2 and plus or minus 10 percent; four-fifths of the tests yielded average recoveries of 95-105 percent, with an average relative standard deviation of about 5 percent.

Atom Interferometer Modeling Tool

DTIC Science & Technology

2011-08-08

present, LiveAtom supports the alkali metals from Lithium to Cesium. LiveAtom will also show where atoms in the equilibrium state will sit if a trap is...Address: 7105 La Vista Pl . Niwot, CO 80503 Phone Number: 303-652-0725 The views and conclusions contained in this document are those of the authors...0704-0188 Public reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing

Loss of oxygen from Venus

NASA Astrophysics Data System (ADS)

McElroy, M. B.; Prather, M. J.; Rodriguez, J. M.

1982-06-01

Ionization of thermal and nonthermal oxygen atoms above the plasmapause on Venus supplies an escape flux for O averaging 6 x 10 to the 6th atoms/sq cm-sec. Hydrogen and oxygen atoms escape with stoichiometry characteristic of water. It is argued that escape of H is controlled by the oxidation state of the atmosphere, regulated by escape of O.

Investigation of the crystallization features, atomic structure, and microstructure of chromium-doped monticellite

NASA Astrophysics Data System (ADS)

Subbotin, K. A.; Iskhakova, L. D.; Zharikov, E. V.; Lavrishchev, S. V.

2008-12-01

A series of Cr4+:CaMgSiO4 single crystals is grown using floating zone melting, and their microstructure, composition, and crystal structure are investigated. It is shown that regions with inclusions of second phases, such as forsterite, akermanite, MgO, and Ca4Mg2Si3O12, can form over the length of the sample. The composition of the single-phase regions of the single crystals varies from the stoichiometric monticellite CaMgSiO4 to the solid solution Ca(1 - x)Mg(1 + x)SiO4( x = 0.22). The Cr:(Ca0.88Mg0.12)MgSiO4 crystal is studied using X-ray diffraction. It is revealed that, in this case, the olivine-like orthorhombic crystal lattice is distorted to the monoclinic lattice with the parameters a = 6.3574(5) Å, b = 4.8164(4) Å, c = 11.0387(8) Å, β = 90.30(1)o, Z = 4, V = 337.98 Å3, and space group P21/ c. In the monoclinic lattice, the M(1) position of the initial olivine structure is split into two nonequivalent positions with the center of symmetry, which are occupied only by Mg2+ cations with the average length of the Mg-O bond R av = 2.128 Å. The overstoichiometric Mg2+ cations partially replace Ca2+ cations (in the M(2) position of the orthorhombic prastructure) with the average bond length of 2.347 Å in the [(Ca,Mg)-O6] octahedron. The average distance in SiO4 distorted tetrahedra is 1.541 Å.

Improving Precision, Maintaining Accuracy, and Reducing Acquisition Time for Trace Elements in EPMA

NASA Astrophysics Data System (ADS)

Donovan, J.; Singer, J.; Armstrong, J. T.

2016-12-01

Trace element precision in electron probe micro analysis (EPMA) is limited by intrinsic random variation in the x-ray continuum. Traditionally we characterize background intensity by measuring on either side of the emission line and interpolating the intensity underneath the peak to obtain the net intensity. Alternatively, we can measure the background intensity at the on-peak spectrometer position using a number of standard materials that do not contain the element of interest. This so-called mean atomic number (MAN) background calibration (Donovan, et al., 2016) uses a set of standard measurements, covering an appropriate range of average atomic number, to iteratively estimate the continuum intensity for the unknown composition (and hence average atomic number). We will demonstrate that, at least for materials with a relatively simple matrix such as SiO2, TiO2, ZrSiO4, etc. where one may obtain a matrix matched standard for use in the so called "blank correction", we can obtain trace element accuracy comparable to traditional off-peak methods, and with improved precision, in about half the time. Donovan, Singer and Armstrong, A New EPMA Method for Fast Trace Element Analysis in Simple Matrices ", American Mineralogist, v101, p1839-1853, 2016 Figure 1. Uranium concentration line profiles from quantitative x-ray maps (20 keV, 100 nA, 5 um beam size and 4000 msec per pixel), for both off-peak and MAN background methods without (a), and with (b), the blank correction applied. We see precision significantly improved compared with traditional off-peak measurements while, in this case, the blank correction provides a small but discernable improvement in accuracy.

Active laser ranging with frequency transfer using frequency comb

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

Zhang, Hongyuan; Wei, Haoyun; Yang, Honglei

2016-05-02

A comb-based active laser ranging scheme is proposed for enhanced distance resolution and a common time standard for the entire system. Three frequency combs with different repetition rates are used as light sources at the two ends where the distance is measured. Pulse positions are determined through asynchronous optical sampling and type II second harmonic generation. Results show that the system achieves a maximum residual of 379.6 nm and a standard deviation of 92.9 nm with 2000 averages over 23.6 m. Moreover, as for the frequency transfer, an atom clock and an adjustable signal generator, synchronized to the atom clock, are used asmore » time standards for the two ends to appraise the frequency deviation introduced by the proposed system. The system achieves a residual fractional deviation of 1.3 × 10{sup −16} for 1 s, allowing precise frequency transfer between the two clocks at the two ends.« less

3D atom microscopy in the presence of Doppler shift

NASA Astrophysics Data System (ADS)

Rahmatullah; Chuang, You-Lin; Lee, Ray-Kuang; Qamar, Sajid

2018-03-01

The interaction of hot atoms with laser fields produces a Doppler shift, which can severely affect the precise spatial measurement of an atom. We suggest an experimentally realizable scheme to address this issue in the three-dimensional position measurement of a single atom in vapors of rubidium atoms. A three-level Λ-type atom-field configuration is considered where a moving atom interacts with three orthogonal standing-wave laser fields and spatial information of the atom in 3D space is obtained via an upper-level population using a weak probe laser field. The atom moves with velocity v along the probe laser field, and due to the Doppler broadening the precision of the spatial information deteriorates significantly. It is found that via a microwave field, precision in the position measurement of a single hot rubidium atom can be attained, overcoming the limitation posed by the Doppler shift.

Proposed reference models for atomic oxygen in the terrestrial atmosphere

NASA Technical Reports Server (NTRS)

Llewellyn, E. J.; Mcdade, I. C.; Lockerbie, M. D.

1989-01-01

A provisional Atomic Oxygen Reference model was derived from average monthly ozone profiles and the MSIS-86 reference model atmosphere. The concentrations are presented in tabular form for the altitude range 40 to 130 km.

Large moments in bcc FexCoyMnz ternary alloy thin films

NASA Astrophysics Data System (ADS)

Snow, R. J.; Bhatkar, H.; N'Diaye, A. T.; Arenholz, E.; Idzerda, Y. U.

2018-02-01

The elemental magnetic moments and the average atomic moment of 10-20 nm thick single crystal bcc (bct) FexCoyMnz films deposited on MgO(001) have been determined as a function of a broad range of compositions. Thin film epitaxy stabilized the bcc structure for 80% of the available ternary compositional space compared to only a 23% stability region for the bulk. The films that display ferromagnetism represent 60% of the available compositional possibilities compared to 25% for the bulk. A maximum average atomic moment of 3.25 ± 0.3 μB/atom was observed for a bcc Fe9Co62Mn29 film (well above the limit of the Slater-Pauling binary alloy curve of 2.45 μB/atom). The FexCoyMnz ternary alloys that exhibit high moments can only be synthesized as ultrathin films since the bcc structure is not stable in the bulk for those compositions.

On the spray pulsations of the effervescent atomizers

NASA Astrophysics Data System (ADS)

Mlkvik, Marek; Knizat, Branislav

2018-06-01

The presented paper focuses on the comparison of the two effervescent atomizer configurations—the outside-in-gas (OIG) and the outside-in-liquid (OIL). The comparison was based on the spray pulsation assessment by different methods. The atomizers were tested under the same operating conditions given by the constant injection pressure (0.14 MPa) and the gas to the liquid mass ratio (GLR) varying from 2.5 to 5%. The aqueous maltodextrin solution was used as the working liquid (μ = 60 and 146 mPa·s). We found that the time-averaging method does not provide sufficient spray quality description. Based on the cumulative distribution function (CDF) we found that the OIG atomizer generated the spray with non-uniform droplet size distribution at all investigated GLRs. Exceptionally large droplets were present even in the spray which appeared stable when was analyzed by the time-averaging method.

Remote preparation of an atomic quantum memory.

PubMed

Rosenfeld, Wenjamin; Berner, Stefan; Volz, Jürgen; Weber, Markus; Weinfurter, Harald

2007-02-02

Storage and distribution of quantum information are key elements of quantum information processing and future quantum communication networks. Here, using atom-photon entanglement as the main physical resource, we experimentally demonstrate the preparation of a distant atomic quantum memory. Applying a quantum teleportation protocol on a locally prepared state of a photonic qubit, we realized this so-called remote state preparation on a single, optically trapped 87Rb atom. We evaluated the performance of this scheme by the full tomography of the prepared atomic state, reaching an average fidelity of 82%.

Efficient atom localization via probe absorption in an inverted-Y atomic system

NASA Astrophysics Data System (ADS)

Wu, Jianchun; Wu, Bo; Mao, Jiejian

2018-06-01

The behaviour of atom localization in an inverted-Y atomic system is theoretically investigated. For the atoms interacting with a weak probe field and several orthogonal standing-wave fields, their position information can be obtained by measuring the probe absorption. Compared with the traditional scheme, we couple the probe field to the transition between the middle and top levels. It is found that the probe absorption sensitively depends on the detuning and strength of the relevant light fields. Remarkably, the atom can be localized at a particular position in the standing-wave fields by coupling a microwave field to the transition between the two ground levels.

Solvent Reaction Field Potential inside an Uncharged Globular Protein: A Bridge between Implicit and Explicit Solvent Models?

PubMed Central

Baker, Nathan A.; McCammon, J. Andrew

2008-01-01

The solvent reaction field potential of an uncharged protein immersed in Simple Point Charge/Extended (SPC/E) explicit solvent was computed over a series of molecular dynamics trajectories, intotal 1560 ns of simulation time. A finite, positive potential of 13 to 24 kbTec−1 (where T = 300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0 Å from the solute surface, on average 0.008 ec/Å3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit-solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99. PMID:17949217

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?

NASA Astrophysics Data System (ADS)

Cerutti, David S.; Baker, Nathan A.; McCammon, J. Andrew

2007-10-01

The solvent reaction field potential of an uncharged protein immersed in simple point charge/extended explicit solvent was computed over a series of molecular dynamics trajectories, in total 1560ns of simulation time. A finite, positive potential of 13-24 kbTec-1 (where T =300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0Å from the solute surface, on average 0.008ec/Å3, which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)

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

Kroes, Geert-Jan, E-mail: g.j.kroes@chem.leidenuniv.nl; Pavanello, Michele; Blanco-Rey, María

2014-08-07

Energy loss from the translational motion of an atom or molecule impinging on a metal surface to the surface may determine whether the incident particle can trap on the surface, and whether it has enough energy left to react with another molecule present at the surface. Although this is relevant to heterogeneous catalysis, the relative extent to which energy loss of hot atoms takes place to phonons or electron-hole pair (ehp) excitation, and its dependence on the system's parameters, remain largely unknown. We address these questions for two systems that present an extreme case of the mass ratio of themore » incident atom to the surface atom, i.e., H + Cu(111) and H + Au(111), by presenting adiabatic ab initio molecular dynamics (AIMD) predictions of the energy loss and angular distributions for an incidence energy of 5 eV. The results are compared to the results of AIMDEFp calculations modeling energy loss to ehp excitation using an electronic friction (“EF”) model applied to the AIMD trajectories, so that the energy loss to the electrons is calculated “post” (“p”) the computation of the AIMD trajectory. The AIMD calculations predict average energy losses of 0.38 eV for Cu(111) and 0.13-0.14 eV for Au(111) for H-atoms that scatter from these surfaces without penetrating the surface. These energies closely correspond with energy losses predicted with Baule models, which is suggestive of structure scattering. The predicted adiabatic integral energy loss spectra (integrated over all final scattering angles) all display a lowest energy peak at an energy corresponding to approximately 80% of the average adiabatic energy loss for non-penetrative scattering. In the adiabatic limit, this suggests a way of determining the approximate average energy loss of non-penetratively scattered H-atoms from the integral energy loss spectrum of all scattered H-atoms. The AIMDEFp calculations predict that in each case the lowest energy loss peak should show additional energy loss in the range 0.2-0.3 eV due to ehp excitation, which should be possible to observe. The average non-adiabatic energy losses for non-penetrative scattering exceed the adiabatic losses to phonons by 0.9-1.0 eV. This suggests that for scattering of hyperthermal H-atoms from coinage metals the dominant energy dissipation channel should be to ehp excitation. These predictions can be tested by experiments that combine techniques for generating H-atom beams that are well resolved in translational energy and for detecting the scattered atoms with high energy-resolution.« less

Free-free opacity in dense plasmas with an average atom model

DOE PAGES

Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick; ...

2017-02-28

A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.

Free-free opacity in dense plasmas with an average atom model

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

Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick

A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.

Loophole-free Bell test with one atom and less than one photon on average

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

Sangouard, N.; Bancal, J.-D.; Gisin, N.

2011-11-15

We consider the entanglement between two internal states of a single atom and two photon number states describing either the vacuum or a single photon and thus containing, on average, less than one photon. We show that this intriguing entanglement can be characterized through substantial violations of a Bell inequality by performing homodyne detections on the optical mode. We present the experimental challenges that need to be overcome to pave the way toward a loophole-free Bell test.

Average and local crystal structures of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles

DOE PAGES

Feygenson, Mikhail; Neuefeind, Joerg C.; Tyson, Trevor A.; ...

2015-11-06

We report the comprehensive study of the crystal structure of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles by means of neutron and synchrotron x-ray scattering. In our study we used four different types of (Ga 1–xZn x)(N 1–xO x) nanoparticles, with diameters of 10–27 nm and x = 0.075–0.51, which show the narrow energy-band gaps from 2.21 to 2.61 eV. The Rietveld analysis of the neutron diffraction data revealed that the average crystal structure is the hexagonal wurtzite (space group P6 3mc), in agreement with previous reports on similar bulk materials. The pair-distribution function (PDF) analysis of the samemore » data found that the local structure is more disordered than the average one. It is best described by the model with a lower symmetry space group P1, where atoms are quasirandomly distorted from their nominal positions in the hexagonal wurtzite lattice.« less

Triacylglycerols profiling in plant oils important in food industry, dietetics and cosmetics using high-performance liquid chromatography-atmospheric pressure chemical ionization mass spectrometry.

PubMed

Lísa, Miroslav; Holcapek, Michal

2008-07-11

Optimized non-aqueous reversed-phase high-performance liquid chromatography method using acetonitrile-2-propanol gradient elution and the column coupling in the total length of 45 cm has been applied for the high resolution separation of plant oils important in food industry, dietetics and cosmetics. Positive-ion atmospheric pressure chemical ionization mass spectrometry is used for the unambiguous identification and also the reliable quantitation with the response factors approach. Based on the precise determination of individual triacyglycerol concentrations, the calculation of average parameters important in the nutrition is performed, i.e. average carbon number, average double bond number, relative concentrations of essential, saturated, monounsaturated and polyunsaturated fatty acids. Results are reported in the form of both chromatographic fingerprints and tables containing relative concentrations for all triacylglycerols and fatty acids in individual samples. In total, 264 triacylglycerols consisting of 28 fatty acids with the alkyl chain length from 6 to 26 carbon atoms and 0 to 4 double bonds have been identified in 26 industrial important plant oils.

Interactive Web-based Visualization of Atomic Position-time Series Data

NASA Astrophysics Data System (ADS)

Thapa, S.; Karki, B. B.

2017-12-01

Extracting and interpreting the information contained in large sets of time-varying three dimensional positional data for the constituent atoms of simulated material is a challenging task. We have recently implemented a web-based visualization system to analyze the position-time series data extracted from the local or remote hosts. It involves a pre-processing step for data reduction, which involves skipping uninteresting parts of the data uniformly (at full atomic configuration level) or non-uniformly (at atomic species level or individual atom level). Atomic configuration snapshot is rendered using the ball-stick representation and can be animated by rendering successive configurations. The entire atomic dynamics can be captured as the trajectories by rendering the atomic positions at all time steps together as points. The trajectories can be manipulated at both species and atomic levels so that we can focus on one or more trajectories of interest, and can be also superimposed with the instantaneous atomic structure. The implementation was done using WebGL and Three.js for graphical rendering, HTML5 and Javascript for GUI, and Elasticsearch and JSON for data storage and retrieval within the Grails Framework. We have applied our visualization system to the simulation datatsets for proton-bearing forsterite (Mg2SiO4) - an abundant mineral of Earths upper mantle. Visualization reveals that protons (hydrogen ions) incorporated as interstitials are much more mobile than protons substituting the host Mg and Si cation sites. The proton diffusion appears to be anisotropic with high mobility along the x-direction, showing limited discrete jumps in other two directions.

Surface Impact Simulations of Helium Nanodroplets

DTIC Science & Technology

2015-06-30

mechanical delocalization of the individual helium atoms in the droplet and the quan- tum statistical effects that accompany the interchange of identical...incorporates the effects of atomic delocaliza- tion by treating individual atoms as smeared-out probability distributions that move along classical...probability density distributions to give effec- tive interatomic potential energy curves that have zero-point averaging effects built into them [25

Coated armor system and process for making the same

DOEpatents

Chu, Henry S.; Lillo, Thomas M.; McHugh, Kevin M.

2010-11-23

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Armor systems including coated core materials

DOEpatents

Chu, Henry S [Idaho Falls, ID; Lillo, Thomas M [Idaho Falls, ID; McHugh, Kevin M [Idaho Falls, ID

2012-07-31

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Armor systems including coated core materials

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-10-08

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Synthesis of Nanocrystalline SnOx (x = 1–2) Thin Film Using a Chemical Bath Deposition Method with Improved Deposition Time, Temperature and pH

PubMed Central

Ebrahimiasl, Saeideh; Yunus, Wan Md. Zin Wan; Kassim, Anuar; Zainal, Zulkarnain

2011-01-01

Nanocrystalline SnOx (x = 1–2) thin films were prepared on glass substrates by a simple chemical bath deposition method. Triethanolamine was used as complexing agent to decrease time and temperature of deposition and shift the pH of the solution to the noncorrosive region. The films were characterized for composition, surface morphology, structure and optical properties. X-ray diffraction analysis confirms that SnOx thin films consist of a polycrystalline structure with an average grain size of 36 nm. Atomic force microscopy studies show a uniform grain distribution without pinholes. The elemental composition was evaluated by energy dispersive X-ray spectroscopy. The average O/Sn atomic percentage ratio is 1.72. Band gap energy and optical transition were determined from optical absorbance data. The film was found to exhibit direct and indirect transitions in the visible spectrum with band gap values of about 3.9 and 3.7 eV, respectively. The optical transmittance in the visible region is 82%. The SnOx nanocrystals exhibit an ultraviolet emission band centered at 392 nm in the vicinity of the band edge, which is attributed to the well-known exciton transition in SnOx. Photosensitivity was detected in the positive region under illumination with white light. PMID:22163690

Coherent manipulation of a solid-state artificial atom with few photons.

PubMed

Giesz, V; Somaschi, N; Hornecker, G; Grange, T; Reznychenko, B; De Santis, L; Demory, J; Gomez, C; Sagnes, I; Lemaître, A; Krebs, O; Lanzillotti-Kimura, N D; Lanco, L; Auffeves, A; Senellart, P

2016-06-17

In a quantum network based on atoms and photons, a single atom should control the photon state and, reciprocally, a single photon should allow the coherent manipulation of the atom. Both operations require controlling the atom environment and developing efficient atom-photon interfaces, for instance by coupling the natural or artificial atom to cavities. So far, much attention has been drown on manipulating the light field with atomic transitions, recently at the few-photon limit. Here we report on the reciprocal operation and demonstrate the coherent manipulation of an artificial atom by few photons. We study a quantum dot-cavity system with a record cooperativity of 13. Incident photons interact with the atom with probability 0.95, which radiates back in the cavity mode with probability 0.96. Inversion of the atomic transition is achieved for 3.8 photons on average, showing that our artificial atom performs as if fully isolated from the solid-state environment.

Line splitting and modified atomic decay of atoms coupled with N quantized cavity modes

NASA Astrophysics Data System (ADS)

Zhu, Yifu

1992-05-01

We study the interaction of a two-level atom with N non-degenerate quantized cavity modes including dissipations from atomic decay and cavity damps. In the strong coupling regime, the absorption or emission spectrum of weakly excited atom-cavity system possesses N + 1 spectral peaks whose linewidths are the weighted averages of atomic and cavity linewidths. The coupled system shows subnatural (supernatural) atomic decay behavior if the photon loss rates from the N cavity modes are smaller (larger) than the atomic decay rate. If N cavity modes are degenerate, they can be treated effectively as a single mode. In addition, we present numerical calculations for N = 2 to characterize the system evolution from the weak coupling to strong coupling limits.

Error assessment in molecular dynamics trajectories using computed NMR chemical shifts.

PubMed

Koes, David R; Vries, John K

2017-01-01

Accurate chemical shifts for the atoms in molecular mechanics (MD) trajectories can be obtained from quantum mechanical (QM) calculations that depend solely on the coordinates of the atoms in the localized regions surrounding atoms of interest. If these coordinates are correct and the sample size is adequate, the ensemble average of these chemical shifts should be equal to the chemical shifts obtained from NMR spectroscopy. If this is not the case, the coordinates must be incorrect. We have utilized this fact to quantify the errors associated with the backbone atoms in MD simulations of proteins. A library of regional conformers containing 169,499 members was constructed from 6 model proteins. The chemical shifts associated with the backbone atoms in each of these conformers was obtained from QM calculations using density functional theory at the B3LYP level with a 6-311+G(2d,p) basis set. Chemical shifts were assigned to each backbone atom in each MD simulation frame using a template matching approach. The ensemble average of these chemical shifts was compared to chemical shifts from NMR spectroscopy. A large systematic error was identified that affected the 1 H atoms of the peptide bonds involved in hydrogen bonding with water molecules or peptide backbone atoms. This error was highly sensitive to changes in electrostatic parameters. Smaller errors affecting the 13 C a and 15 N atoms were also detected. We believe these errors could be useful as metrics for comparing the force-fields and parameter sets used in MD simulation because they are directly tied to errors in atomic coordinates.

Raman Spectroscopy and Structure of MgSiO3 High Temperature C2/c Clinoenstatite

NASA Astrophysics Data System (ADS)

Kusu, R.; Yoshiasa, A.; Nishiyama, T.; Akihiko, N.; Maki, O.; Hiroshi, A.; Sugiyama, K.

2014-12-01

The high-temperature clinoenstatite (HT-CEn) is one of the important MgSiO3 pyroxene polymorph. The single-crystal of C2/c HT-CEn endmember is firstly synthesized by rapid pressure-temperature quenching from 15-16 GPa and 900-1900 °C [1]. No report that it is produced as single crystal or large domain had been made on the MgSiO3 endmember. The HT-CEn-type modifications were observed in Ca-poor Mg-Fe clinoenstatite and pigeonite and are always found to be unquenchable in rapid cooling. The high pressure and high temperature experiments of MgSiO3 composition were carried out with a Kawai-type multi-anvil apparatus. The samples were quenched by rapidly releasing the oil pressure load and/or by blow out of anvil cell gasket. The space group of C2/c is strictly determined by Rigaku RAPID Weissenberg photographs and synchrotron radiation. HT-CEn and HP-CEn have the greatly different beta angles of 109° and 101°, respectively. Raman spectra of HT-CEn and OEn single crystals were collected at ambient conditions. The unusual bonding distances frozen in the metastable structure. The observed average Mg1-O and Si-O distances in HT-CEn [1.997 and 1.620 Å, respectively] are shorter than those in HP-CEn at 7.9GPa. The average Mg2-O distance in HT-CEn [2.311 Å] is significantly longer than that in L-CEn, providing an abnormal larger distance for the Mg2 atom. The Mg2 polyhedron in HT-CEn is more irregular than that in HP-CEn. The Debye-Waller factor of atoms in HT-CEn have abnormally larger amplitude. The static irregularity of the atomic displacement caused by the transition is frozen in the metastable state. Almost all Raman peaks are broad owing to the large statistical positional arrangement of atoms in HT-CEn. The braod patterns have the common feature which were obserbed by the high temperature Raman spectroscopy for pyroxene. The peaks have been confirmed at 108, 259, 684, and 1097 cm-1. Peak positions for HT-CEn are different from those for protoenstatite under high temperature. HT-CEn may be found in natural rocks that had rapid quenching history such as a shock-metamorphosed meteorite. Especially the peaks of 108 and 684 cm-1 are clear and Raman spectrra can use for an identification. [1] A. Yoshiasa, A. Nakatsuka, M. Okube and T. Katsura, Acta Crystallographica Section B, 2013, 69, 541-546

NOVA SCIENCE UNIT 15, FUNDAMENTAL PARTICLES 4.

ERIC Educational Resources Information Center

1964

THE PRINCIPLES OF ATOMIC STRUCTURE WHICH ARE STRESSED ARE THAT ATOMS ARE MADE UP OF A NUCLEUS WITH A POSITIVE CHARGE, SURROUNDED BY ELECTRONS WITH A NEGATIVE CHARGE, AND THAT THERE IS NO CHANGE IN THE ATOM WHEN THE POSITIVE AND NEGATIVE CHARGES ARE EQUAL. EXPERIMENTS ILLUSTRATE THAT CURRENT ELECTRICITY IS ACTUALLY ELECTRONS IN MOTION, THAT THERE…

Cosmogenic Production of Be-7 and Be-10 in Water Targets

NASA Technical Reports Server (NTRS)

Nishiizumi, K.; Finkel, R. C.; Klein, J.; Kohl, C. P.

1996-01-01

We have measured Be-10(t(sub 1/2) = 1.5 x 10(exp 6) years) and Be-7 (t(sub 1/2) = 53.28 days) concentrations in water targets exposed for 1 to 2 years at Echo Lake, Colorado (elevation = 3246 m) and at La Jolla, California (140 m). Neutron monitor data were used to normalize the measured concentrations in order to calculate production rates equivalent to the cosmic ray flux averaged over four solar cycles (43 years). The Be-7 production rates thus obtained correspond to 6.03 +/- 0.07 x 10(exp -6) atom/g.O/s at Echo Lake and 5.06 +/- 0.20 x 10(exp -7) atom/g.O/ s at La Jolla. The Be-10 production rates correspond to 3.14 +/- 0.18 x 10(exp -6) atom/g.O/s at Echo Lake and 2.68 +/- 0.47 x 10(exp -7) atom/g.O/s at La Jolla. When compared with Be-10 production rates determined in Be-10-saturated rocks from the Antarctic and with theoretical calculations based on meteorite and lunar sample data, we find that the million-year average production rate is about 14 - 17% greater than the present production rate averaged over the last four solar cycles. Comparison with production rates determined by measuring glacially polished rocks from the Sierra Nevada in California indicates that average production (based on a revised 13,000-year deglaciation age and a geographic latitude correction) is a about 11% greater than the average over the last four solar cycles. The measured Be-10/Be-7 production ratio in oxygen is 0.52 +/- 0.03 at Echo Lake and 0.55 +/- 0.07 at La Jolla.

Element Specific Imaging Using Muonic X-rays

NASA Astrophysics Data System (ADS)

Hillier, Adrian; Ishida, Katsu; Seller, Paul; Veale, Matthew C.; Wilson, Matthew D.

The RIKEN-RAL facility provides a source of negative muons that can be used to non-destructively determine the elemental composition of bulk samples. A negative muon can replace an electron in an atom and subsequently transition to lower orbital positions. As with conventional X-ray fluorescence, an X-ray photon is emitted with a characteristic energy to enable the transition between orbitals of an atom. As the mass of a negative muon is much greater than that of an electron, a higher energy X-ray photon is emitted when the negative muon transitions between orbitals compared to conventional X-ray fluorescence. The higher energy muonic X-rays are able to escape large samples even when they are emitted from lower Z atoms, making muonic X-rays fluorescence a unique method to characterize the elemental content of a sample. In a typical experiment a section of a sample will be probed with negative muons with the muon momentum tuned to interact at a desired depth in the sample. A small number of single element high purity Ge detectors are positioned to capture up to one photon each from each of the forty muon pulses per second at the RIKEN-RAL facility. This can provide a high resolution and high dynamic range X-ray energy spectrum when collected for several hours but can only provide a spatial average or single point elemental distribution per collection. Here, an STFC developed CdTe detector with 80 × 80 energy resolving channels has been used to demonstrate the ability to image the elemental distribution of a test sample. A test sample of C, Al, and Fe2O3 was positioned close to the detector surface and each of the 250 µm pitch pixels recorded a muonic X-ray energy spectrum. Results are presented to show the principal of this new technique and potential improvements to provide higher resolution and larger area elemental imaging using muonic X-rays are discussed.

Method for oxidizing alkanes using novel porphyrins synthesized from dipyrromethanes and aldehydes

DOEpatents

Wijesekera, Tilak; Lyons, James E.; Ellis, Jr., Paul E.

1999-01-01

The invention comprises a method for the oxidation of alkanes to alcohols and for decomposition of hydroperoxides to alcohols utilizing new compositions of matter, which are metal complexes of porphyrins. Preferred complexes have hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. Other preferred complexes are ones in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also disclosed.

Method for hydroperoxide decomposition using novel porphyrins synthesized from dipyrromethanes and aldehydes

DOEpatents

Wijesekera, T.; Lyons, J.E.; Ellis, P.E. Jr.

1998-03-03

The invention comprises a method for the oxidation of alkanes to alcohols and for decomposition of hydroperoxides to alcohols utilizing new compositions of matter, which are metal complexes of porphyrins. Preferred complexes have hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. Other preferred complexes are ones in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also disclosed.

Method for hydroperoxide decomposition using novel porphyrins synthesized from dipyrromethanes and aldehydes

DOEpatents

Wijesekera, Tilak; Lyons, James E.; Ellis, Jr., Paul E.

1998-01-01

The invention comprises a method for the oxidation of alkanes to alcohols and for decomposition of hydroperoxides to alcohols utilizing new compositions of matter, which are metal complexes of porphyrins. Preferred complexes have hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. Other preferred complexes are ones in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also disclosed.

Single-shot imaging of trapped Fermi gas

NASA Astrophysics Data System (ADS)

Gajda, Mariusz; Mostowski, Jan; Sowiński, Tomasz; Załuska-Kotur, Magdalena

2016-07-01

Recently developed techniques allow for simultaneous measurements of the positions of all ultra-cold atoms in a trap with high resolution. Each such single-shot experiment detects one element of the quantum ensemble formed by the cloud of atoms. Repeated single-shot measurements can be used to determine all correlations between particle positions as opposed to standard measurements that determine particle density or two-particle correlations only. In this paper we discuss the possible outcomes of such single-shot measurements in the case of cloud of ultra-cold noninteracting Fermi atoms. We show that the Pauli exclusion principle alone leads to correlations between particle positions that originate from unexpected spatial structures formed by the atoms.

Methods of producing armor systems, and armor systems produced using such methods

DOEpatents

Chu, Henry S; Lillo, Thomas M; McHugh, Kevin M

2013-02-19

An armor system and method involves providing a core material and a stream of atomized coating material that comprises a liquid fraction and a solid fraction. An initial layer is deposited on the core material by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is less than the liquid fraction of the stream of atomized coating material on a weight basis. An outer layer is then deposited on the initial layer by positioning the core material in the stream of atomized coating material wherein the solid fraction of the stream of atomized coating material is greater than the liquid fraction of the stream of atomized coating material on a weight basis.

Importance of length and sequence order on magnesium binding to surface-bound oligonucleotides studied by second harmonic generation and atomic force microscopy.

PubMed

Holland, Joseph G; Geiger, Franz M

2012-06-07

The binding of magnesium ions to surface-bound single-stranded oligonucleotides was studied under aqueous conditions using second harmonic generation (SHG) and atomic force microscopy (AFM). The effect of strand length on the number of Mg(II) ions bound and their free binding energy was examined for 5-, 10-, 15-, and 20-mers of adenine and guanine at pH 7, 298 K, and 10 mM NaCl. The binding free energies for adenine and guanine sequences were calculated to be -32.1(4) and -35.6(2) kJ/mol, respectively, and invariant with strand length. Furthermore, the ion density for adenine oligonucleotides did not change as strand length increased, with an average value of 2(1) ions/strand. In sharp contrast, guanine oligonucleotides displayed a linear relationship between strand length and ion density, suggesting that cooperativity is important. This data gives predictive capabilities for mixed strands of various lengths, which we exploit for 20-mers of adenines and guanines. In addition, the role sequence order plays in strands of hetero-oligonucleotides was examined for 5'-A(10)G(10)-3', 5'-(AG)(10)-3', and 5'-G(10)A(10)-3' (here the -3' end is chemically modified to bind to the surface). Although the free energy of binding is the same for these three strands (averaged to be -33.3(4) kJ/mol), the total ion density increases when several guanine residues are close to the 3' end (and thus close to the solid support substrate). To further understand these results, we analyzed the height profiles of the functionalized surfaces with tapping-mode atomic force microscopy (AFM). When comparing the average surface height profiles of the oligonucleotide surfaces pre- and post- Mg(II) binding, a positive correlation was found between ion density and the subsequent height decrease following Mg(II) binding, which we attribute to reductions in Coulomb repulsion and strand collapse once a critical number of Mg(II) ions are bound to the strand.

[Application of AOTF in spectral analysis. 3. Application of AOTF in atomic emission spectral analysis].

PubMed

Chen, Ze-yong; Peng, Rong-fei; Zhang, Zhan-xia

2002-06-01

An atomic emission spectrometer based on acousto-optic tunable filter (AOTF) was self-constructed and was used to evaluate its practical use in atomic emission analysis. The AOTF used was of model TEAF5-0.36-0.52-S (Brimrose, USA) and the frequency of the direct digital RF synthesizer ranges from 100 MHz to 200 MHz. ICP and PMT were used as light source and detector respectively. The software, written in Visual C++ and running on the Windows 98 platform, is of an utility program system having two data banks and multiwindows. The wavelength calibration was performed with 14 emission lines of Ca, Y, Li, Eu, Sr and Ba using a tenth-order polynomial for line fitting method. The absolute error of the peak position was less than 0.1 nm, and the peak deviation was only 0.04 nm as the PMT varied from 337.5 V to 412.5 V. The scanning emission spectra and the calibration curves of Ba, Y, Eu, Sc and Sr are presented. Their average correlation coefficient was 0.9991 and their detection limits were in the range of 0.051 to 0.97 micrograms.mL-1 respectively. The detection limit can be improved under optimized operating conditions. However, the spectral resolution is only 2.1 nm at the wavelength of 488 nm. Evidently, this poor spectral resolution would restrict the application of AOTF in atomic emission spectral analysis, unless an enhancing techniques is integrated in it.

Positive and negative contribution to birefringence in a family of carbonates: A Born effective charges analysis

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

Jing, Qun; Yang, Guang; Hou, Juan

It is an important topic to investigate the birefringence and reveal the contribution from ions to birefringence because it plays an important role in nonlinear optical materials. In this paper, the birefringence of carbonates with coplanar CO{sub 3} groups were investigated using the first-principles method. The results show that the lead carbonates exhibit relative large birefringence. After detailed investigate the electronic structures, and Born effective charges, the authors find out that anisotropic electron distribution in the CO{sub 3} groups and Pb atoms give positive contribution, while the negative contribution was found from fluorine atoms, meanwhile the Ca, Mg, and Cdmore » atoms give very small contribution to birefringence. - Graphical abstract: Using the DFT and Born effective charges, the birefringence and the contribution of ions were investigated, the positive and negative contribution was found from Pb and F ions, respectively. - Highlights: • Optical properties and Born effective charges of carbonates are investigated. • Lead carbonates exhibit relative large birefringence. • Coplanar CO{sub 3} groups and Pb atoms give positive contribution. • F atoms give negative contribution. • Ca, Mg, and Cd atoms give very small contribution.« less

Revision of the Li13Si4 structure.

PubMed

Zeilinger, Michael; Fässler, Thomas F

2013-11-06

Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li-Si system is the phase Li13Si4 (trideca-lithium tetra-silicide), the structure of which has been determined previously [Frank et al. (1975 ▶). Z. Naturforsch. Teil B, 30, 10-13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i) the introduction of a split position for one Li site [occupancy ratio 0.838 (7):0.162 (7)], (ii) the anisotropic refinement of atomic displacement parameters for all atoms, and (iii) a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si-Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si-Si dumbbells at z = 0.5.

Electronegativity determination of individual surface atoms by atomic force microscopy.

PubMed

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-04-26

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale.

Electronegativity determination of individual surface atoms by atomic force microscopy

PubMed Central

Onoda, Jo; Ondráček, Martin; Jelínek, Pavel; Sugimoto, Yoshiaki

2017-01-01

Electronegativity is a fundamental concept in chemistry. Despite its importance, the experimental determination has been limited only to ensemble-averaged techniques. Here, we report a methodology to evaluate the electronegativity of individual surface atoms by atomic force microscopy. By measuring bond energies on the surface atoms using different tips, we find characteristic linear relations between the bond energies of different chemical species. We show that the linear relation can be rationalized by Pauling's equation for polar covalent bonds. This opens the possibility to characterize the electronegativity of individual surface atoms. Moreover, we demonstrate that the method is sensitive to variation of the electronegativity of given atomic species on a surface due to different chemical environments. Our findings open up ways of analysing surface chemical reactivity at the atomic scale. PMID:28443645

Superradiance for Atoms Trapped along a Photonic Crystal Waveguide

NASA Astrophysics Data System (ADS)

Goban, A.; Hung, C.-L.; Hood, J. D.; Yu, S.-P.; Muniz, J. A.; Painter, O.; Kimble, H. J.

2015-08-01

We report observations of superradiance for atoms trapped in the near field of a photonic crystal waveguide (PCW). By fabricating the PCW with a band edge near the D1 transition of atomic cesium, strong interaction is achieved between trapped atoms and guided-mode photons. Following short-pulse excitation, we record the decay of guided-mode emission and find a superradiant emission rate scaling as Γ¯SR∝N ¯Γ1 D for average atom number 0.19 ≲N ¯≲2.6 atoms, where Γ1 D/Γ'=1.0 ±0.1 is the peak single-atom radiative decay rate into the PCW guided mode, and Γ' is the radiative decay rate into all the other channels. These advances provide new tools for investigations of photon-mediated atom-atom interactions in the many-body regime.

CC, CS, and IOS generalized phenomenological cross sections for atom--diatom mixtures

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

Fitz, D.E.; Kouri, D.J.; Evans, D.

1981-05-01

Close coupled expressions for phenomenological cross sections which describe transport properties of atom--diatom mixtures are obtained in the total-J coupling scheme and are related to the bracket integrals of kinetic theory. Coupled states and infinite order sudden expressions for the generalized phenomenological cross sections using initial, final, and average l-labeling are also given. Particular care is taken to use a phase convention for the CS and IOS approximations which is consistent with the Arthurs--Dalgarno formalism and which gives the correct behavior of degeneracy averaged differential cross sections.

Corrigendum to “Atom probe tomography characterization of neutron irradiated surveillance samples from the R.E. Ginna reactor pressure vessel”

DOE PAGES

Edmondson, Philip D.; Miller, Michael K.; Powers, K. A.; ...

2017-03-24

In our recent paper entitled “Atom probe tomography characterization of neutron irradiated surveillance samples from the R. E. Ginna reactor pressure vessel”, we make reference to a table within the article as providing the average compositions of the precipitates, when in fact the bulk compositions were given. In this correction, we present the average precipitate compositions for the data presented in Ref. [1]. These correct compositions are provided for information and do not alter the conclusions of the original manuscript.

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

PubMed

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

2009-09-23

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

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

Dayeh, M. A.; Fuselier, S. A.; Funsten, H. O.

We present remote, continuous observations from the Interstellar Boundary Explorer of the terrestrial plasma sheet location back to -16 Earth radii (R E) in the magnetospheric tail using energetic neutral atom emissions. The time period studied includes two orbits near the winter and summer solstices, thus associated with large negative and positive dipole tilt, respectively. Continuous side-view images reveal a complex shape that is dominated mainly by large-scale warping due to the diurnal motion of the dipole axis. Superposed on the global warped geometry are short-time fluctuations in plasma sheet location that appear to be consistent with plasma sheet flappingmore » and possibly twisting due to changes in the interplanetary conditions. We conclude that the plasma sheet warping due to the diurnal motion dominates the average shape of the plasma sheet. Over short times, the position of the plasma sheet can be dominated by twisting and flapping.« less

Concentration of iodine-129 in surface seawater at subarctic and subtropical circulations in the Japan Sea

NASA Astrophysics Data System (ADS)

Suzuki, Takashi; Otosaka, Shigeyoshi; Togawa, Orihiko

2013-01-01

To investigate the migration of anthropogenic 129I in the environment, we measured 129I concentrations at both subarctic (above 40oN) and subtropical (below 40oN) circulations in the surface seawater of the Japan Sea. The averaged concentrations of stations 193, 194, 201, 206 and 210 above 200 m were (2.1 ± 0.3) × 1010 atoms/m3, (2.0 ± 0.2) × 1010 atoms/m3, (1.6 ± 0.3) × 1010 atoms/m3, (1.4 ± 0.3) × 1010 atoms/m3 and (1.7 ± 0.3) × 1010 atoms/m3, respectively. The averaged concentration at the subarctic circulation in the Japan Sea above 200 m (1.9 × 1010 atoms/m3) was higher than that in the subtropical circulation (1.5 × 1010 atoms/m3). This latitudinal distribution pattern of 129I is not consistent with those of bomb-derived radionuclides such as 14C, 90Sr and 137Cs. Taking into account latitudinal location and the total amount of releases from reprocessing plants, this discriminating latitudinal distribution of 129I in the Japan Sea would indicate that a significant amount of 129I originating from active reprocessing plants in Europe is supplied to the surface of the Japan Sea.

Deciphering chemical order/disorder and material properties at the single-atom level.

PubMed

Yang, Yongsoo; Chen, Chien-Chun; Scott, M C; Ophus, Colin; Xu, Rui; Pryor, Alan; Wu, Li; Sun, Fan; Theis, Wolfgang; Zhou, Jihan; Eisenbach, Markus; Kent, Paul R C; Sabirianov, Renat F; Zeng, Hao; Ercius, Peter; Miao, Jianwei

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure-property relationships at the fundamental level.

Equation-of-State Scaling Factors

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

Scannapieco, Anthony J.

2016-06-28

Equation-of-State scaling factors are needed when using a tabular EOS in which the user de ned material isotopic fractions di er from the actual isotopic fractions used by the table. Additionally, if a material is dynamically changing its isotopic structure, then an EOS scaling will again be needed, and will vary in time and location. The procedure that allows use of a table to obtain information about a similar material with average atomic mass Ms and average atomic number Zs is described below. The procedure is exact for a fully ionized ideal gas. However, if the atomic number is replacemore » by the e ective ionization state the procedure can be applied to partially ionized material as well, which extends the applicability of the scaling approximation continuously from low to high temperatures.« less

Controlling stray electric fields on an atom chip for experiments on Rydberg atoms

NASA Astrophysics Data System (ADS)

Davtyan, D.; Machluf, S.; Soudijn, M. L.; Naber, J. B.; van Druten, N. J.; van Linden van den Heuvell, H. B.; Spreeuw, R. J. C.

2018-02-01

Experiments handling Rydberg atoms near surfaces must necessarily deal with the high sensitivity of Rydberg atoms to (stray) electric fields that typically emanate from adsorbates on the surface. We demonstrate a method to modify and reduce the stray electric field by changing the adsorbate distribution. We use one of the Rydberg excitation lasers to locally affect the adsorbed dipole distribution. By adjusting the averaged exposure time we change the strength (with the minimal value less than 0.2 V /cm at 78 μ m from the chip) and even the sign of the perpendicular field component. This technique is a useful tool for experiments handling Rydberg atoms near surfaces, including atom chips.

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

PubMed

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

2017-01-01

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

Chlorine adsorption on the InAs (001) surface

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

Bakulin, A. V.; Eremeev, S. V.; Tereshchenko, O. E.

2011-01-15

Chlorine adsorption on the In-stabilized InAs(001) surface with {zeta}-(4 Multiplication-Sign 2) and {beta}3 Prime -(4 Multiplication-Sign 2) reconstructions and on the Ga-stabilized GaAs (001)-{zeta}-(4 Multiplication-Sign 2) surface has been studied within the electron density functional theory. The equilibrium structural parameters of these reconstructions, surface atom positions, bond lengths in dimers, and their changes upon chlorine adsorption are determined. The electronic characteristics of the clean surface and the surface with adsorbed chlorine are calculated. It is shown that the most energetically favorable positions for chlorine adsorption are top positions over dimerized indium or gallium atoms. The mechanism of chlorine binding withmore » In(Ga)-stabilized surface is explained. The interaction of chlorine atoms with dimerized surface atoms weakens surface atom bonds and controls the initial stage of surface etching.« less

[Study of characteristics of excited O atom generated in multi-needle-to-plate corona discharge by emission spectroscopy].

PubMed

Ge, Hui; Yan, Ling; Mi, Dong; Zhu, Yi-min; Zhang, Lu

2012-04-01

The emission spectra of O(3p 5 P --> 3s 5 S2(0) 777.4 nm) produced by multi-needle-to-plate negative corona discharge and positive streamer discharge in air were successfully recorded at one atmosphere. The influences of discharge power, electrode gap, content of N2 and relative humidity on the excited O atom production were investigated in negative corona discharge. Meanwhile, the distribution of relative density of excited O atom in discharge space was also studied in positive streamer discharge. The results indicate that, for negative corona discharge, the amount of O active atom increases with the increase in power, decreases with increased discharge gap. And with the increase in relative humidity and N2 content, its amount firstly increases and then decreases; whereas for positive corona discharge, the relative density of O active atom from needlepoint to plate firstly increases and then decreases.

Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

PubMed

Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

2013-10-28

We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

Neutron range spectrometer

DOEpatents

Manglos, Stephen H.

1989-06-06

A neutron range spectrometer and method for determining the neutron energy spectrum of a neutron emitting source are disclosed. Neutrons from the source are collimnated along a collimation axis and a position sensitive neutron counter is disposed in the path of the collimated neutron beam. The counter determines positions along the collimation axis of interactions between the neutrons in the neutron beam and a neutron-absorbing material in the counter. From the interaction positions, a computer analyzes the data and determines the neutron energy spectrum of the neutron beam. The counter is preferably shielded and a suitable neutron-absorbing material is He-3. The computer solves the following equation in the analysis: ##EQU1## where: N(x).DELTA.x=the number of neutron interactions measured between a position x and x+.DELTA.x, A.sub.i (E.sub.i).DELTA.E.sub.i =the number of incident neutrons with energy between E.sub.i and E.sub.i +.DELTA.E.sub.i, and C=C(E.sub.i)=N .sigma.(E.sub.i) where N=the number density of absorbing atoms in the position sensitive counter means and .sigma. (E.sub.i)=the average cross section of the absorbing interaction between E.sub.i and E.sub.i +.DELTA.E.sub.i.

Effects of trace elements on the crystal field parameters of Nd ions at the surface of Nd{sub 2}Fe{sub 14}B grains

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

Toga, Yuta; Suzuki, Tsuneaki; Sakuma, Akimasa, E-mail: sakuma@solid.apph.tohoku.ac.jp

2015-06-14

Using first-principles calculations, we investigate the positional dependence of trace elements such as O and Cu on the crystal field parameter A{sub 2}{sup 0}, proportional to the magnetic anisotropy constant K{sub u} of Nd ions placed at the surface of Nd{sub 2}Fe{sub 14}B grains. The results suggest the possibility that the A{sub 2}{sup 0} parameter of Nd ions at the (001) surface of Nd{sub 2}Fe{sub 14}B grains exhibits a negative value when the O or Cu atom is located near the surface, closer than its equilibrium position. At the (110) surface, however, O atoms located at the equilibrium position providemore » a negative A{sub 2}{sup 0}, while for Cu additions A{sub 2}{sup 0} remains positive regardless of Cu's position. Thus, Cu atoms are expected to maintain a positive local K{sub u} of surface Nd ions more frequently than O atoms when they approach the grain surfaces in the Nd-Fe-B grains.« less

Significance of structural changes in proteins: expected errors in refined protein structures.

PubMed Central

Stroud, R. M.; Fauman, E. B.

1995-01-01

A quantitative expression key to evaluating significant structural differences or induced shifts between any two protein structures is derived. Because crystallography leads to reports of a single (or sometimes dual) position for each atom, the significance of any structural change based on comparison of two structures depends critically on knowing the expected precision of each median atomic position reported, and on extracting it for each atom, from the information provided in the Protein Data Bank and in the publication. The differences between structures of protein molecules that should be identical, and that are normally distributed, indicating that they are not affected by crystal contacts, were analyzed with respect to many potential indicators of structure precision, so as to extract, essentially by "machine learning" principles, a generally applicable expression involving the highest correlates. Eighteen refined crystal structures from the Protein Data Bank, in which there are multiple molecules in the crystallographic asymmetric unit, were selected and compared. The thermal B factor, the connectivity of the atom, and the ratio of the number of reflections to the number of atoms used in refinement correlate best with the magnitude of the positional differences between regions of the structures that otherwise would be expected to be the same. These results are embodied in a six-parameter equation that can be applied to any crystallographically refined structure to estimate the expected uncertainty in position of each atom. Structure change in a macromolecule can thus be referenced to the expected uncertainty in atomic position as reflected in the variance between otherwise identical structures with the observed values of correlated parameters. PMID:8563637

Porphyrins

DOEpatents

Wijesekera, T.; Lyons, J.E.; Ellis, P.E. Jr.

1996-11-05

The invention comprises new compositions of matter, which are iron, manganese, cobalt or ruthenium complexes of porphyrins having hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. The invention also comprises new compositions of matter in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also provided. The novel compositions and others made according to the process of the invention are useful as hydrocarbon conversion catalysts; for example, for the oxidation of alkanes and the decomposition of hydroperoxides.

Porphyrins

DOEpatents

Wijesekera, Tilak; Lyons, James E.; Ellis, Jr., Paul E.

1996-01-01

The invention comprises new compositions of matter, which are iron, manganese, cobalt or ruthenium complexes of porphyrins having hydrogen, haloalkyl or haloaryl groups in meso positions, two of the opposed meso atoms or groups being hydrogen or haloaryl, and two of the opposed meso atoms or groups being hydrogen or haloalkyl, but not all four of the meso atoms or groups being hydrogen. The invention also comprises new compositions of matter in which all four of the meso positions are substituted with haloalkyl groups and the beta positions are substituted with halogen atoms. A new method of synthesizing porphyrinogens is also provided. The novel compositions and others made according to the process of the invention are useful as hydrocarbon conversion catalysts; for example, for the oxidation of alkanes and the decomposition of hydroperoxides.

Effect of surface roughness on substrate-tuned gold nanoparticle gap plasmon resonances.

PubMed

Lumdee, Chatdanai; Yun, Binfeng; Kik, Pieter G

2015-03-07

The effect of nanoscale surface roughness on the gap plasmon resonance of gold nanoparticles on thermally evaporated gold films is investigated experimentally and numerically. Single-particle scattering spectra obtained from 80 nm diameter gold particles on a gold film show significant particle-to-particle variation of the peak scattering wavelength of ±28 nm. The experimental results are compared with numerical simulations of gold nanoparticles positioned on representative rough gold surfaces, modeled based on atomic force microscopy measurements. The predicted spectral variation and average resonance wavelength show good agreement with the measured data. The study shows that nanometer scale surface roughness can significantly affect the performance of gap plasmon-based devices.

Mg I as a probe of the solar chromosphere - The atomic model

NASA Technical Reports Server (NTRS)

Mauas, Pablo J.; Avrett, Eugene H.; Loeser, Rudolf

1988-01-01

This paper presents a complete atomic model for Mg I line synthesis, where all the atomic parameters are based on recent experimental and theoretical data. It is shown how the computed profiles at 4571 A and 5173 A are influenced by the choice of these parameters and the number of levels included in the model atom. In addition, observed profiles of the 5173 A b2 line and theoretical profiles for comparison (based on a recent atmospheric model for the average quiet sun) are presented.

Peptide crystal simulations reveal hidden dynamics

PubMed Central

Janowski, Pawel A.; Cerutti, David S.; Holton, James; Case, David A.

2013-01-01

Molecular dynamics simulations of biomolecular crystals at atomic resolution have the potential to recover information on dynamics and heterogeneity hidden in the X-ray diffraction data. We present here 9.6 microseconds of dynamics in a small helical peptide crystal with 36 independent copies of the unit cell. The average simulation structure agrees with experiment to within 0.28 Å backbone and 0.42 Å all-atom rmsd; a model refined against the average simulation density agrees with the experimental structure to within 0.20 Å backbone and 0.33 Å all-atom rmsd. The R-factor between the experimental structure factors and those derived from this unrestrained simulation is 23% to 1.0 Å resolution. The B-factors for most heavy atoms agree well with experiment (Pearson correlation of 0.90), but B-factors obtained by refinement against the average simulation density underestimate the coordinate fluctuations in the underlying simulation where the simulation samples alternate conformations. A dynamic flow of water molecules through channels within the crystal lattice is observed, yet the average water density is in remarkable agreement with experiment. A minor population of unit cells is characterized by reduced water content, 310 helical propensity and a gauche(−) side-chain rotamer for one of the valine residues. Careful examination of the experimental data suggests that transitions of the helices are a simulation artifact, although there is indeed evidence for alternate valine conformers and variable water content. This study highlights the potential for crystal simulations to detect dynamics and heterogeneity in experimental diffraction data, as well as to validate computational chemistry methods. PMID:23631449

Revision of the Li13Si4 structure

PubMed Central

Zeilinger, Michael; Fässler, Thomas F.

2013-01-01

Besides Li17Si4, Li16.42Si4, and Li15Si4, another lithium-rich representative in the Li–Si system is the phase Li13Si4 (trideca­lithium tetra­silicide), the structure of which has been determined previously [Frank et al. (1975 ▶). Z. Naturforsch. Teil B, 30, 10–13]. A careful analysis of X-ray diffraction patterns of Li13Si4 revealed discrepancies between experimentally observed and calculated Bragg positions. Therefore, we redetermined the structure of Li13Si4 on the basis of single-crystal X-ray diffraction data. Compared to the previous structure report, decisive differences are (i) the introduction of a split position for one Li site [occupancy ratio 0.838 (7):0.162 (7)], (ii) the anisotropic refinement of atomic displacement parameters for all atoms, and (iii) a high accuracy of atom positions and unit-cell parameters. The asymmetric unit of Li13Si4 contains two Si and seven Li atoms. Except for one Li atom situated on a site with symmetry 2/m, all other atoms are on mirror planes. The structure consists of isolated Si atoms as well as Si–Si dumbbells surrounded by Li atoms. Each Si atom is either 12- or 13-coordinated. The isolated Si atoms are situated in the ab plane at z = 0 and are strictly separated from the Si–Si dumbbells at z = 0.5. PMID:24454148

High-Resolution Coarse-Grained Modeling Using Oriented Coarse-Grained Sites.

PubMed

Haxton, Thomas K

2015-03-10

We introduce a method to bring nearly atomistic resolution to coarse-grained models, and we apply the method to proteins. Using a small number of coarse-grained sites (about one per eight atoms) but assigning an independent three-dimensional orientation to each site, we preferentially integrate out stiff degrees of freedom (bond lengths and angles, as well as dihedral angles in rings) that are accurately approximated by their average values, while retaining soft degrees of freedom (unconstrained dihedral angles) mostly responsible for conformational variability. We demonstrate that our scheme retains nearly atomistic resolution by mapping all experimental protein configurations in the Protein Data Bank onto coarse-grained configurations and then analytically backmapping those configurations back to all-atom configurations. This roundtrip mapping throws away all information associated with the eliminated (stiff) degrees of freedom except for their average values, which we use to construct optimal backmapping functions. Despite the 4:1 reduction in the number of degrees of freedom, we find that heavy atoms move only 0.051 Å on average during the roundtrip mapping, while hydrogens move 0.179 Å on average, an unprecedented combination of efficiency and accuracy among coarse-grained protein models. We discuss the advantages of such a high-resolution model for parametrizing effective interactions and accurately calculating observables through direct or multiscale simulations.

The application of quasi-steady approximation in atomic kinetics in simulation of hohlraum radiation drive

NASA Astrophysics Data System (ADS)

Ren, Guoli; Pei, Wenbing; Lan, Ke; Li, Xin; Hohlraum Physics Team

2014-10-01

In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum-number (n-level) average atom model (AAM) in NLTE plasma description. The more sophisticated atomic kinetics description is better choice, but the in-line calculation consumes much more resource. By distinguishing the much more fast bound-bound atomic processes from the relative slow bound-free atomic processes, we found a method to built up a bound electron distribution (n-level or nl-level) using in-line n-level calculated plasma condition (such as temperature, density, average ionization degree). We name this method ``quasi-steady approximation.'' Using this method and the plasma condition calculated under n-level, we re-build the nl-level bound electron distribution (Pnl), and acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more-detailed frequency-dependant structures. Also we use this method in the benchmark gold sphere experiment, the constructed nl-level radiation drive resembles the experimental results and DCA results, while the n-level raditation does not.

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

Isotalo, Aarno

A method referred to as tally nuclides is presented for accurately and efficiently calculating the time-step averages and integrals of any quantities that are weighted sums of atomic densities with constant weights during the step. The method allows all such quantities to be calculated simultaneously as a part of a single depletion solution with existing depletion algorithms. Some examples of the results that can be extracted include step-average atomic densities and macroscopic reaction rates, the total number of fissions during the step, and the amount of energy released during the step. Furthermore, the method should be applicable with several depletionmore » algorithms, and the integrals or averages should be calculated with an accuracy comparable to that reached by the selected algorithm for end-of-step atomic densities. The accuracy of the method is demonstrated in depletion calculations using the Chebyshev rational approximation method. Here, we demonstrate how the ability to calculate energy release in depletion calculations can be used to determine the accuracy of the normalization in a constant-power burnup calculation during the calculation without a need for a reference solution.« less

Determination of total tin in geological materials by electrothermal atomic-absorption spectrophotometry using a tungsten-impregnated graphite furnace

USGS Publications Warehouse

Zhou, L.; Chao, T.T.; Meier, A.L.

1984-01-01

An electrothermal atomic-absorption spectrophotometric method is described for the determination of total tin in geological materials, with use of a tungsten-impregnated graphite furnace. The sample is decomposed by fusion with lithium metaborate and the melt is dissolved in 10% hydrochloric acid. Tin is then extracted into trioctylphosphine oxide-methyl isobutyl ketone prior to atomization. Impregnation of the furnace with a sodium tungstate solution increases the sensitivity of the determination and improves the precision of the results. The limits of determination are 0.5-20 ppm of tin in the sample. Higher tin values can be determined by dilution of the extract. Replicate analyses of eighteen geological reference samples with diverse matrices gave relative standard deviations ranging from 2.0 to 10.8% with an average of 4.6%. Average tin values for reference samples were in general agreement with, but more precise than, those reported by others. Apparent recoveries of tin added to various samples ranged from 95 to 111% with an average of 102%. ?? 1984.

Calculating Time-Integral Quantities in Depletion Calculations

DOE PAGES

Isotalo, Aarno

2016-06-02

A method referred to as tally nuclides is presented for accurately and efficiently calculating the time-step averages and integrals of any quantities that are weighted sums of atomic densities with constant weights during the step. The method allows all such quantities to be calculated simultaneously as a part of a single depletion solution with existing depletion algorithms. Some examples of the results that can be extracted include step-average atomic densities and macroscopic reaction rates, the total number of fissions during the step, and the amount of energy released during the step. Furthermore, the method should be applicable with several depletionmore » algorithms, and the integrals or averages should be calculated with an accuracy comparable to that reached by the selected algorithm for end-of-step atomic densities. The accuracy of the method is demonstrated in depletion calculations using the Chebyshev rational approximation method. Here, we demonstrate how the ability to calculate energy release in depletion calculations can be used to determine the accuracy of the normalization in a constant-power burnup calculation during the calculation without a need for a reference solution.« less

Energy dependence of the trapping of uranium atoms by aluminum oxide surfaces

NASA Technical Reports Server (NTRS)

Librecht, K. G.

1979-01-01

The energy dependence of the trapping probability for sputtered U-235 atoms striking an oxidized aluminum collector surface at energies between 1 eV and 184 eV was measured. At the lowest energies, approximately 10% of the uranium atoms are not trapped, while above 10 eV essentially all of them stick. Trapping probabilities averaged over the sputtered energy distribution for uranium incident on gold and mica are also presented.

Zn or O? An Atomic Level Comparison on Antibacterial Activities of Zinc Oxides.

PubMed

Yu, Fen; Fang, Xuan; Jia, Huimin; Liu, Miaoxing; Shi, Xiaotong; Xue, Chaowen; Chen, Tingtao; Wei, Zhipeng; Fang, Fang; Zhu, Hui; Xin, Hongbo; Feng, Jing; Wang, Xiaolei

2016-06-06

For the first time, the influence of different types of atoms (Zn and O) on the antibacterial activities of nanosized ZnO was quantitatively evaluated with the aid of a 3D-printing-manufactured evaluation system. Two different outermost atomic layers were manufactured separately by using an ALD (atomic layer deposition) method. Interestingly, we found that each outermost atomic layer exhibited certain differences against gram-positive or gram-negative bacterial species. Zinc atoms as outermost layer (ZnO-Zn) showed a more pronounced antibacterial effect towards gram-negative E. coli (Escherichia coli), whereas oxygen atoms (ZnO-O) showed a stronger antibacterial activity against gram-positive S. aureus (Staphylococcus aureus). A possible antibacterial mechanism has been comprehensively discussed from different perspectives, including Zn(2+) concentrations, oxygen vacancies, photocatalytic activities and the DNA structural characteristics of different bacterial species. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

On Defect Cluster Aggregation and Non-Reducibilty in Tin-Doped Indium Oxide

NASA Astrophysics Data System (ADS)

Warschkow, Oliver; Ellis, Donald E.; Gonzalez, Gabriela; Mason, Thomas O.

2003-03-01

The conductivity of tin-doped indium oxide (ITO), a transparent conductor, is critically dependent on the amount of tin-doping and oxygen partial pressure during preparation and annealing. Frank and Kostlin (Appl. Phys. A 27 (1982) 197-206) rationalized the carrier concentration dependence by postulating the formation of two types of neutral defect clusters at medium tin-doping levels: "Reducible" and "non-reducible" defect clusters; so named to indicate their ability to create carriers under reduction. According to Frank and Kostlin, both are composed of a single oxygen interstitial and two tin atoms substituting for indium, positioned in non-nearest and nearest coordination, respectively. This present work, seeking to distinguish reducible and non-reducible clusters by use of an atomistic model, finds only a weak correlation of oxygen interstitial binding energies with the relative positioning of dopants. Instead, the number of tin-dopants in the vicinity of the interstitial has a much larger effect on how strongly it is bound, a simple consequence of Coulomb interactions. We postulate that oxygen interstitials become non-reducible when clustered with three or more Sn_In. This occurs at higher doping levels as reducible clusters aggregate and share tin atoms. A simple probabilistic model, estimating the average number of clusters so aggregated, provides a qualitatively correct description of the carrier density in reduced ITO as a function of Sn doping level.

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

NASA Astrophysics Data System (ADS)

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

2012-01-01

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

The content of Ca, Cu, Fe, Mg and Mn and antioxidant activity of green coffee brews.

PubMed

Stelmach, Ewelina; Pohl, Pawel; Szymczycha-Madeja, Anna

2015-09-01

A simple and fast method of the analysis of green coffee infusions was developed to measure total concentrations of Ca, Cu, Fe, Mg and Mn by high resolution-continuum source flame atomic absorption spectrometry. The precision of the method was within 1-8%, while the accuracy was within -1% to 2%. The method was used to the analysis of infusions of twelve green coffees of different geographical origin. It was found that Ca and Mg were leached the easiest, i.e., on average 75% and 70%, respectively. As compared to the mug coffee preparation, the rate of the extraction of elements was increased when infusions were prepared using dripper or Turkish coffee preparation methods. Additionally, it was established that the antioxidant activity of green coffee infusions prepared using the mug coffee preparation was high, 75% on average, and positively correlated with the total content of phenolic compounds and the concentration of Ca in the brew. Copyright © 2015 Elsevier Ltd. All rights reserved.

Deciphering chemical order/disorder and material properties at the single-atom level

DOE PAGES

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.; ...

2017-02-01

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

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

Yang, Yongsoo; Chen, Chien-Chun; Scott, M. C.

Perfect crystals are rare in nature. Real materials often contain crystal defects and chemical order/disorder such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical order/disorder and crystal defects with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling ‘real’ materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily onmore » average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 iron and 16,627 platinum atoms in an iron-platinum nanoparticle, and correlate chemical order/disorder and crystal defects with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for DFT calculations of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. The work presented here combines 3D atomic structure determination of crystal defects with DFT calculations, which is expected to advance our understanding of structure–property relationships at the fundamental level.« less

Mechanisms of boron fiber strengthening by thermal treatment

NASA Technical Reports Server (NTRS)

Dicarlo, J. A.

1979-01-01

The fracture strain for boron on tungsten fibers can be improved by heat treatment under vacuum or argon environments. The mechanical basis for this improvement is thermally-induced axial contraction of the entire fiber, whereby strength-controlling core flaws are compressed and fiber fracture strain increased by the value of the contraction strain. By highly sensitive measurements of fiber density and volume, the physical mechanisms responsible for contraction under both environments was identified as boron atom diffusion out of the fiber sheath. The fiber contracts because the average volume of the resulting microvoid was determined to be only 0.26 + or - 0.09 the average atomic volume of the removed atom. The basic and practical implications of these results are discussed with particular emphasis on the theory, use, and limitations of heat-induced contraction as a simple cost-effective secondary processing method.

Water's role in the force-induced unfolding of ubiquitin.

PubMed

Li, Jingyuan; Fernandez, Julio M; Berne, B J

2010-11-09

In atomic force spectroscopic studies of the elastomeric protein ubiquitin, the β-strands 1-5 serve as the force clamp. Simulations show how the rupture force in the force-induced unfolding depends on the kinetics of water molecule insertion into positions where they can eventually form hydrogen bonding bridges with the backbone hydrogen bonds in the force-clamp region. The intrusion of water into this region is slowed down by the hydrophobic shielding effect of carbonaceous groups on the surface residues of β-strands 1-5, which thereby regulates water insertion prior to hydrogen bond breakage. The experiments show that the unfolding of the mechanically stressed protein is nonexponential due to static disorder. Our simulations show that different numbers and/or locations of bridging water molecules give rise to a long-lived distribution of transition states and static disorder. We find that slowing down the translational (not rotational) motions of the water molecules by increasing the mass of their oxygen atoms, which leaves the force field and thereby the equilibrium structure of the solvent unchanged, increases the average rupture force; however, the early stages of the force versus time behavior are very similar for our "normal" and fictitious "heavy" water models. Finally, we construct six mutant systems to regulate the hydrophobic shielding effect of the surface residues in the force-clamp region. The mutations in the two termini of β-sheets 1-5 are found to determine a preference for different unfolding pathways and change mutant's average rupture force.

Interactions of hydrogen with amorphous hafnium oxide

NASA Astrophysics Data System (ADS)

Kaviani, Moloud; Afanas'ev, Valeri V.; Shluger, Alexander L.

2017-02-01

We used density functional theory (DFT) calculations to study the interaction of hydrogen with amorphous hafnia (a -HfO2 ) using a hybrid exchange-correlation functional. Injection of atomic hydrogen, its diffusion towards electrodes, and ionization can be seen as key processes underlying charge instability of high-permittivity amorphous hafnia layers in many applications. Hydrogen in many wide band gap crystalline oxides exhibits negative-U behavior (+1 and -1 charged states are thermodynamically more stable than the neutral state) . Our results show that in a -HfO2 hydrogen is also negative-U, with charged states being the most thermodynamically stable at all Fermi level positions. However, metastable atomic hydrogen can share an electron with intrinsic electron trapping precursor sites [Phys. Rev. B 94, 020103 (2016)., 10.1103/PhysRevB.94.020103] forming a [etr -+O -H ] center, which is lower in energy on average by about 0.2 eV. These electron trapping sites can affect both the dynamics and thermodynamics of the interaction of hydrogen with a -HfO2 and the electrical behavior of amorphous hafnia films in CMOS devices.

Topological and morphological analysis of gamma rays irradiated chitosan-poly (vinyl alcohol) blends using atomic force microscopy

NASA Astrophysics Data System (ADS)

Bhatt, Rinkesh; Bisen, D. S.; Bajpai, R.; Bajpai, A. K.

2017-04-01

In the present communication, binary blends of poly (vinyl alcohol) (PVA) and chitosan (CS) were prepared by solution cast method and the roughness parameters of PVA, native CS and CS-PVA blend films were determined using atomic force microscopy (AFM). Moreover, the changes in the morphology of the samples were also investigated after irradiation of gamma rays at absorbed dose of 1 Mrad and 10 Mrad for the scanning areas of 5×5 μm2, 10×10 μm2 and 20×20 μm2. Amplitude, statistical and spatial parameters, including line, 3D and 2D image profiles of the experimental surfaces were examined and compared to un-irradiated samples. For gamma irradiated CS-PVA blends the larger waviness over the surface was found as compared to un-irradiated CS-PVA blends but the values of average roughness for both the films were found almost same. The coefficient of skewness was positive for gamma irradiated CS-PVA blends which revealed the presence of more peaks than valleys on the blend surfaces.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

PubMed

Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon

2014-09-01

High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.

Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight.

PubMed

Torres, A E; Fomine, S

2015-04-28

The electronic structure of graphene nanoribbons doped with a graphitic type of nitrogen atoms has been studied using B3LYP, B2PLYP and CAS methods. In all but one case the restricted B3LYP solutions were unstable and the CAS calculations provided evidence for the multiconfigurational nature of the ground state with contributions from two dominant configurations. The relative stability of the doped nanoribbons depends mostly on the mutual position of the dopant atoms and notably less on the position of nitrogen atoms within the nanoribbon. N-graphitic doping affects cationic states much more than anionic ones due the participation of the nitrogen atoms in the stabilization of the positive charge, resulting in a drop in ionization energies (IPs) for N-graphitic doped systems. Nitrogen atoms do not participate in the negative charge stabilization of anionic species and, therefore, the doping does not affect the electron affinities (EAs). The unrestricted B3LYP method is the method of choice for the calculation of IPs and EAs. Restricted B3LYP and B2PLYP produces unreliable results for both IPs and EAs while CAS strongly underestimates the electron affinities. This is also true for the reorganization energies where restricted B3LYP produces qualitatively incorrect results. Doping changes the reorganization energy of the nanoribbons; the hole reorganization energy is generally higher than the corresponding electron reorganization energy due to the participation of nitrogen atoms in the stabilization of the positive charge.

CS and IOS approximations for fine structure transitions in Na(/sup 2/P)--He(/sup 1/S) collisions

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

Fitz, D.E.; Kouri, D.J.

1980-11-15

The l-average CS and IOS approximations are extended to treat fine structure transitions in /sup 2/P atom--/sup 1/S atom scattering. Calculations of degeneracy averaged probabilities and differential cross sections for Na(/sup 2/P)+He(/sup 1/S) collisions in the CS and IOS methods agree well with the CC results. The present nonunitarized form of the CS approximation fails to properly predict all of the jm..-->..j'm' sections and in particular leads to a selection rule forbidding jm..-->..j--m transitions for j=half-odd integer values.

Effect of Solar Exposure on the Atomic Oxygen Erosion of Hubble Space Telescope Aluminized-Teflon Thermal Shields

NASA Astrophysics Data System (ADS)

Guo, Aobo; Ashmead, Claire C.; de Groh, Kim K.; Sechkar, Edward A.

When exposed to low Earth orbit (LEO) environment, external spacecraft materials degrade due to radiation, thermal cycling, micrometeoroid and debris impacts, and interaction with atomic oxygen (AO). Collisions between AO and spacecraft can result in oxidation of external spacecraft surface materials, which can lead to erosion and severe structural and/or optical properties deterioration. It is therefore essential to understand the AO erosion yield (Ey), the volume loss per incident oxygen atom (cm3/atom) of polymers to assure durability of spacecraft materials. The objective of this study was to determine whether solar radiation exposure can increase the rate of AO erosion of polymers in LEO. The material studied was a section of aluminized-Teflon® fluorinated ethylene propylene (Al-FEP) thermal shield exposed to space on the Hubble Space Telescope (HST) for 8.25 years. Retrieved samples were sectioned from the circular thermal shield and exposed to ground laboratory thermal energy AO. The results indicate that the average Ey of the solar facing HST Al-FEP was 1.9 × 10-24 cm3/atom, while the average Ey of the anti-solar HST Al-FEP was 1.5 × 10-24 cm3/atom. The Ey of the pristine samples was 1.6 to 1.7 × 10-24 cm3/atom. These results indicate that solar exposure affects the post-flight erosion rate of FEP in a plasma asher. Therefore, it likely affects the erosion rate while in LEO.

Effect of Solar Exposure on the Atomic Oxygen Erosion of Hubble Space Telescope Aluminized-Teflon Thermal Shields

NASA Technical Reports Server (NTRS)

Guo, Aobo; Ashmead, Claire C.; deGroh, Kim K.

2012-01-01

When exposed to low Earth orbital (LEO) environment, external spacecraft materials degrade due to radiation, thermal cycling, micrometeoroid and debris impacts, and atomic oxygen (AO) interaction. Collisions between AO and spacecraft can result in oxidation of external spacecraft surface materials, which can lead to erosion and severe structural and/or optical property deterioration. It is therefore essential to understand the AO erosion yield (Ey), the volume loss per incident oxygen atom (cu cm/atom), of polymers to assure durability of spacecraft materials. The objective of this study was to determine whether solar radiation exposure can increase the rate of AO erosion of polymers in LEO. The material studied was a section of aluminized-Teflon (DuPont) fluorinated ethylene propylene (Al-FEP) thermal shield exposed to space on the Hubble Space Telescope (HST) for 8.25 years. Retrieved samples were sectioned from the circular thermal shield and exposed to ground laboratory thermal energy AO. The results indicate that the average Ey of the solar facing HST Al-FEP was 1.9 10(exp -24)cu cm/atom, while the average Ey of the anti-solar HST Al-FEP was 1.5 10(exp -24)cu cm/atom. The Ey of the pristine samples was 1.6- 1.7 10(exp -24)cu cm/atom. These results indicate that solar exposure affects the post-flight erosion rate of FEP in a plasma asher. Therefore, it likely affects the erosion rate while in LEO.

Large Abundances of Polycyclic Aromatic Hydrocarbons in Titan's Upper Atmosphere

NASA Technical Reports Server (NTRS)

Lopez-Puertas, M.; Dinelli, B. M.; Adriani, A.; Funke, B.; Garcia-Comas, M.; Moriconi, M. L.; D'Aversa, E.; Boersma, C.; Allamandola, L. J.

2013-01-01

In this paper, we analyze the strong unidentified emission near 3.28 micron in Titan's upper daytime atmosphere recently discovered by Dinelli et al.We have studied it by using the NASA Ames PAH IR Spectroscopic Database. The polycyclic aromatic hydrocarbons (PAHs), after absorbing UV solar radiation, are able to emit strongly near 3.3 micron. By using current models for the redistribution of the absorbed UV energy, we have explained the observed spectral feature and have derived the vertical distribution of PAH abundances in Titan's upper atmosphere. PAHs have been found to be present in large concentrations, about (2-3) × 10(exp 4) particles / cubic cm. The identified PAHs have 9-96 carbons, with a concentration-weighted average of 34 carbons. The mean mass is approx 430 u; the mean area is about 0.53 sq. nm; they are formed by 10-11 rings on average, and about one-third of them contain nitrogen atoms. Recently, benzene together with light aromatic species as well as small concentrations of heavy positive and negative ions have been detected in Titan's upper atmosphere. We suggest that the large concentrations of PAHs found here are the neutral counterpart of those positive and negative ions, which hence supports the theory that the origin of Titan main haze layer is located in the upper atmosphere.

Getting the chemistry right: protonation, tautomers and the importance of H atoms in biological chemistry.

PubMed

Bax, Ben; Chung, Chun Wa; Edge, Colin

2017-02-01

There are more H atoms than any other type of atom in an X-ray crystal structure of a protein-ligand complex, but as H atoms only have one electron they diffract X-rays weakly and are `hard to see'. The positions of many H atoms can be inferred by our chemical knowledge, and such H atoms can be added with confidence in `riding positions'. For some chemical groups, however, there is more ambiguity over the possible hydrogen placements, for example hydroxyls and groups that can exist in multiple protonation states or tautomeric forms. This ambiguity is far from rare, since about 25% of drugs have more than one tautomeric form. This paper focuses on the most common, `prototropic', tautomers, which are isomers that readily interconvert by the exchange of an H atom accompanied by the switch of a single and an adjacent double bond. Hydrogen-exchange rates and different protonation states of compounds (e.g. buffers) are also briefly discussed. The difference in heavy (non-H) atom positions between two tautomers can be small, and careful refinement of all possible tautomers may single out the likely bound ligand tautomer. Experimental methods to determine H-atom positions, such as neutron crystallography, are often technically challenging. Therefore, chemical knowledge and computational approaches are frequently used in conjugation with experimental data to deduce the bound tautomer state. Proton movement is a key feature of many enzymatic reactions, so understanding the orchestration of hydrogen/proton motion is of critical importance to biological chemistry. For example, structural studies have suggested that, just as a chemist may use heat, some enzymes use directional movement to protonate specific O atoms on phosphates to catalyse phosphotransferase reactions. To inhibit `wriggly' enzymes that use movement to effect catalysis, it may be advantageous to have inhibitors that can maintain favourable contacts by adopting different tautomers as the enzyme `wriggles'.

Hydrogen positions in single nanocrystals revealed by electron diffraction

NASA Astrophysics Data System (ADS)

Palatinus, L.; Brázda, P.; Boullay, P.; Perez, O.; Klementová, M.; Petit, S.; Eigner, V.; Zaarour, M.; Mintova, S.

2017-01-01

The localization of hydrogen atoms is an essential part of crystal structure analysis, but it is difficult because of their small scattering power. We report the direct localization of hydrogen atoms in nanocrystalline materials, achieved using the recently developed approach of dynamical refinement of precession electron diffraction tomography data. We used this method to locate hydrogen atoms in both an organic (paracetamol) and an inorganic (framework cobalt aluminophosphate) material. The results demonstrate that the technique can reliably reveal fine structural details, including the positions of hydrogen atoms in single crystals with micro- to nanosized dimensions.

Position and Momentum Entanglement of Dipole-Dipole Interacting Atoms in Optical Lattices

NASA Astrophysics Data System (ADS)

Opatrný, T.; Kolář, M.; Kurizki, G.

We consider a possible realization of the position- and momentum-correlated atomic pairs that are confined to adjacent sites of two mutually shifted optical lattices and are entangled via laser-induced dipole-dipole interactions. The Einstein-Podolsky-Rosen (EPR) "paradox" [Einstein 1935] with translational variables is then modified by lattice-diffraction effects. We study a possible mechanism of creating such diatom entangled states by varying the effective mass of the atoms.

Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems.

PubMed

Zhang, W B; Liu, J; Lu, S H; Zhang, H; Wang, H; Wang, X D; Cao, Q P; Zhang, D X; Jiang, J Z

2017-08-04

The size effect on atomic structure of a Cu 64 Zr 36 amorphous system, including zero-dimensional small-size amorphous particles (SSAPs) and two-dimensional small-size amorphous films (SSAFs) together with bulk sample was investigated by molecular dynamics simulations. We revealed that sample size strongly affects local atomic structure in both Cu 64 Zr 36 SSAPs and SSAFs, which are composed of core and shell (surface) components. Compared with core component, the shell component of SSAPs has lower average coordination number and average bond length, higher degree of ordering, and lower packing density due to the segregation of Cu atoms on the shell of Cu 64 Zr 36 SSAPs. These atomic structure differences in SSAPs with various sizes result in different glass transition temperatures, in which the glass transition temperature for the shell component is found to be 577 K, which is much lower than 910 K for the core component. We further extended the size effect on the structure and glasses transition temperature to Cu 64 Zr 36 SSAFs, and revealed that the T g decreases when SSAFs becomes thinner due to the following factors: different dynamic motion (mean square displacement), different density of core and surface and Cu segregation on the surface of SSAFs. The obtained results here are different from the results for the size effect on atomic structure of nanometer-sized crystalline metallic alloys.

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

High-energy e- /e+ spectrometer via coherent interaction in a bent crystal

NASA Astrophysics Data System (ADS)

Bagli, Enrico; Guidi, Vincenzo; Howard, Alexander

2018-01-01

We propose a novel spectrometer based on the crystal channeling effect capable of discriminating between positive and negative particles well beyond the TeV energy scale. The atomic order of a crystalline structure generates an electrostatic field built up by all the atoms in the crystals, which confines charged particle trajectories between neighbouring atomic planes. Through such an interaction in a tiny curved crystal, the same dynamical action on the highest energy particles as that of a huge superconducting magnet is achieved. Depending on the charge sign, points of equilibrium of the oscillatory motion under channeling lie between or on atomic planes for positive and negative particles, respectively, forcing positive particles to stably oscillate far from the planes, while negative ones repeatedly cross them. The different interaction rate with atomic planes causes a tremendous discrepancy between the deflection efficiency of positive and negative particles under channeling. We suggest the use of interactions between charged particles and oriented bent crystals as a novel non-cryogenic passive charge spectrometer to aid the search for dark matter in the Universe in satellite-borne experiment. The limited angular acceptance makes this technique particularly suited for directional local sources of energetic charged particles.

Charge-free method of forming nanostructures on a substrate

DOEpatents

Hoffbauer; Mark , Akhadov; Elshan

2010-07-20

A charge-free method of forming a nanostructure at low temperatures on a substrate. A substrate that is reactive with one of atomic oxygen and nitrogen is provided. A flux of neutral atoms of least one of oxygen and nitrogen is generated within a laser-sustained-discharge plasma source and a collimated beam of energetic neutral atoms and molecules is directed from the plasma source onto a surface of the substrate to form the nanostructure. The energetic neutral atoms and molecules in the beam have an average kinetic energy in a range from about 1 eV to about 5 eV.

Cluster size dependence of high-order harmonic generation

NASA Astrophysics Data System (ADS)

Tao, Y.; Hagmeijer, R.; Bastiaens, H. M. J.; Goh, S. J.; van der Slot, P. J. M.; Biedron, S. G.; Milton, S. V.; Boller, K.-J.

2017-08-01

We investigate high-order harmonic generation (HHG) from noble gas clusters in a supersonic gas jet. To identify the contribution of harmonic generation from clusters versus that from gas monomers, we measure the high-order harmonic output over a broad range of the total atomic number density in the jet (from 3×1016 to 3 × 1018 {{cm}}-3) at two different reservoir temperatures (303 and 363 K). For the first time in the evaluation of the harmonic yield in such measurements, the variation of the liquid mass fraction, g, versus pressure and temperature is taken into consideration, which we determine, reliably and consistently, to be below 20% within our range of experimental parameters. By comparing the measured harmonic yield from a thin jet with the calculated corresponding yield from monomers alone, we find an increased emission of the harmonics when the average cluster size is less than 3000. Using g, under the assumption that the emission from monomers and clusters add up coherently, we calculate the ratio of the average single-atom response of an atom within a cluster to that of a monomer and find an enhancement of around 100 for very small average cluster size (∼200). We do not find any dependence of the cut-off frequency on the composition of the cluster jet. This implies that HHG in clusters is based on electrons that return to their parent ions and not to neighboring ions in the cluster. To fully employ the enhanced average single-atom response found for small average cluster sizes (∼200), the nozzle producing the cluster jet must provide a large liquid mass fraction at these small cluster sizes for increasing the harmonic yield. Moreover, cluster jets may allow for quasi-phase matching, as the higher mass of clusters allows for a higher density contrast in spatially structuring the nonlinear medium.

Technical Note: Effect of explicit M and N-shell atomic transitions on a low-energy x-ray source

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

Watson, Peter G. F., E-mail: peter.watson@mail.mcgill.ca; Seuntjens, Jan

Purpose: In EGSnrc, atomic transitions to and from the M and N-shells are treated in an average way by default. This approach is justified in which the energy difference between explicit and average M and N-shell binding energies is less than 1 keV, and for most applications can be considered negligible. However, for simulations of low energy x-ray sources on thin, high-Z targets, characteristic x-rays can make up a significant portion of the source spectra. As of release V4-2.4.0, EGSnrc has included an option to enable a more complete algorithm of all atomic transitions available in the EADL compilation. Inmore » this paper, the effect of M and N-shell averaging on the calculation of half-value layer (HVL) and relative depth dose (RDD) curve of a 50 kVp intraoperative x-ray tube with a thin gold target was investigated. Methods: A 50 kVp miniature x-ray source with a gold target (The INTRABEAM System, Carl Zeiss, Germany) was modeled with the EGSnrc user code cavity, both with and without M and N-shell averaging. From photon fluence spectra simulations, the source HVLs were determined analytically. The same source model was then used with egs-chamber to calculate RDD curves in water. Results: A 4% increase of HVL was reported when accounting for explicit M and N-shell transitions, and up to a 9% decrease in local relative dose for normalization at 3 mm depth in water. Conclusions: The EGSnrc default of using averaged M and N-shell binding energies has an observable effect on the HVL and RDD of a low energy x-ray source with high-Z target. For accurate modeling of this class of devices, explicit atomic transitions should be included.« less

Level-energy-dependent mean velocities of excited tungsten atoms sputtered by krypton-ion bombardment

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

Nogami, Keisuke; Sakai, Yasuhiro; Mineta, Shota

2015-11-15

Visible emission spectra were acquired from neutral atoms sputtered by 35–60 keV Kr{sup +} ions from a polycrystalline tungsten surface. Mean velocities of excited tungsten atoms in seven different 6p states were also obtained via the dependence of photon intensities on the distance from the surface. The average velocities parallel to the surface normal varied by factors of 2–4 for atoms in the different 6p energy levels. However, they were almost independent of the incident ion kinetic energy. The 6p-level energy dependence indicated that the velocities of the excited atoms were determined by inelastic processes that involve resonant charge exchange.

In-situ control system for atomization

DOEpatents

Anderson, I.E.; Figliola, R.S.; Terpstra, R.L.

1995-06-13

Melt atomizing apparatus comprising a melt supply orifice for supplying the melt for atomization and gas supply orifices proximate the melt supply orifice for supplying atomizing gas to atomize the melt as an atomization spray is disclosed. The apparatus includes a sensor, such as an optical and/or audio sensor, for providing atomization spray data, and a control unit responsive to the sensed atomization spray data for controlling at least one of the atomizing gas pressure and an actuator to adjust the relative position of the gas supply orifice and melt supply in a manner to achieve a desired atomization spray. 3 figs.

In-situ control system for atomization

DOEpatents

Anderson, Iver E.; Figliola, Richard S.; Terpstra, Robert L.

1995-06-13

Melt atomizing apparatus comprising a melt supply orifice for supplying the melt for atomization and gas supply orifices proximate the melt supply orifice for supplying atomizing gas to atomize the melt as an atomization spray. The apparatus includes a sensor, such as an optical and/or audio sensor, for providing atomization spray data, and a control unit responsive to the sensed atomization spray data for controlling at least one of the atomizing gas pressure and an actuator to adjust the relative position of the gas supply orifice and melt supply in a manner to achieve a desired atomization spray.

Atom Resolved Electron Microscpe Images of Polyvinylidene Fluoride Nanofibers for Water Desalination

NASA Astrophysics Data System (ADS)

Liu, Suqi; Reneker, Darrell

Ultra-thin nanofibers of polyvinylidene fluoride (PVDF), observed with an aberration corrected transmission electron microscope, in a through focus series of 50 images, revealed three-dimensional positions and motions of some molecular segments. The x,y positions of fluorine atoms in the PVDF segments were observed at high resolution as described in (DOI: 10.1039/c5nr01619c). The methods described in (DOI:10.1038/nature11074) were used to measure the positions of fluorine atoms along the observation direction of the microscope. PVDF is widely used to separate salt ions from water in reverse osmosis systems. The observed separation depends on the atomic scale positions and motions of segments of the PVDF molecules. Conformational changes and the associated changes in the directions of the dipole moments of PVDF segments distinguish the diffusion of dipolar water molecules from diffusion of salt ions to accomplish desalination. Authors thank Coalescence Filtration Nanofibers Consortium at The University of Akron for support.

Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice.

PubMed

Bondarenko, Natalya V; Nedolya, Anatoliy V

2017-12-01

The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential. The cluster included a carbon atom that drifted from an inside octahedral interstice to a tetrahedral interstice in [Formula: see text] direction and after that in <222> direction to the surface. In addition, one of 14 iron atoms was replaced by a nickel atom, the position of which was changing during simulation.The energy of the nanocluster was estimated at the different interatomic distances. As a result of simulation, the optimal interatomic distances of Fe-Ni-C nanocluster was chosen for the simulation, in which height of the potential barrier was maximal and face-centered cubic (FCC) nanocluster was the most stable.It is shown that there were three main positions of a nickel atom that significantly affected nanocluster's energy.The calculation results indicated that position of the carbon atom in the octahedral interstice was more energetically favorable than tetrahedral interstice in the case of FCC nanocluster. On the other side, the potential barrier was smaller in the direction [Formula: see text] than in the direction <022>.This indicates that there are two ways for carbon atom to drift to the surface of the nanocluster.

Characteristic expression of fukutin in gastric cancer among atomic bomb survivors.

PubMed

Pham, Trang T B; Oue, Naohide; Yamamoto, Manabu; Fujihara, Megumu; Ishida, Teruyoshi; Mukai, Shoichiro; Sakamoto, Naoya; Sentani, Kazuhiro; Yasui, Wataru

2017-02-01

Approximately 70 years have passed since the atomic bombs were dropped on Nagasaki and Hiroshima. To elucidate potential biomarkers and possible mechanisms of radiation-induced cancer, the expression of FKTN , which encodes fukutin protein and causes Fukuyama-type congenital muscular dystrophy, was analyzed in gastric cancer (GC) tissue samples from atomic bomb survivors. Expression of cluster of differentiation (CD) 10 was also evaluated, as it has previously been observed that positive fukutin expression was frequently noted in CD10-positive GC cases. In the first cohort from Hiroshima Red Cross Hospital and Atomic-Bomb Survivors Hospital (Hiroshima, Japan; n=92), 102 (53%) of the GC cases were positive for fukutin. Expression of fukutin was not associated with exposure status, but was associated with CD10 expression (P=0.0001). The second cohort was from Hiroshima University Hospital (Hiroshima, Japan; n=86), and these patients were also in the Life Span Study cohort, in which atomic bomb radiation doses were precisely estimated using the DS02 system. Expression of fukutin was detected in 58 (67%) of GC cases. GC cases positive for fukutin were observed more frequently in the low dose-exposed group than in the high dose-exposed group (P=0.0001). Further studies with a larger cohort, including precise radiation dose estimation, may aid in clarifying whether fukutin could serve as a potential biomarker to define radiation-induced GC in atomic-bomb survivors.

Characteristic expression of fukutin in gastric cancer among atomic bomb survivors

PubMed Central

Pham, Trang T.B.; Oue, Naohide; Yamamoto, Manabu; Fujihara, Megumu; Ishida, Teruyoshi; Mukai, Shoichiro; Sakamoto, Naoya; Sentani, Kazuhiro; Yasui, Wataru

2017-01-01

Approximately 70 years have passed since the atomic bombs were dropped on Nagasaki and Hiroshima. To elucidate potential biomarkers and possible mechanisms of radiation-induced cancer, the expression of FKTN, which encodes fukutin protein and causes Fukuyama-type congenital muscular dystrophy, was analyzed in gastric cancer (GC) tissue samples from atomic bomb survivors. Expression of cluster of differentiation (CD) 10 was also evaluated, as it has previously been observed that positive fukutin expression was frequently noted in CD10-positive GC cases. In the first cohort from Hiroshima Red Cross Hospital and Atomic-Bomb Survivors Hospital (Hiroshima, Japan; n=92), 102 (53%) of the GC cases were positive for fukutin. Expression of fukutin was not associated with exposure status, but was associated with CD10 expression (P=0.0001). The second cohort was from Hiroshima University Hospital (Hiroshima, Japan; n=86), and these patients were also in the Life Span Study cohort, in which atomic bomb radiation doses were precisely estimated using the DS02 system. Expression of fukutin was detected in 58 (67%) of GC cases. GC cases positive for fukutin were observed more frequently in the low dose-exposed group than in the high dose-exposed group (P=0.0001). Further studies with a larger cohort, including precise radiation dose estimation, may aid in clarifying whether fukutin could serve as a potential biomarker to define radiation-induced GC in atomic-bomb survivors. PMID:28356981

ACES microwave link requirements.

PubMed

Uhrich, P M; Guillernot, P; Aubry, P; Gonzalez, F; Salomon, C

2000-01-01

Atomic Clock Ensemble in Space (ACES) is a project of the European Space Agency on-board the future International Space Station (ISS). The payload consists mainly of two atomic frequency standards, one space hydrogen maser (SHM) prepared by the Observatoire de Neuchatel (Switzerland), and one cold atom caesium clock called PHARAO prepared by the CNES (France), with the participation of the BNM-LPTF, the ENS-LKB, and the CNRS-LHA. Because of the anticipated performances of these clocks on-board the ISS, the requirements of the links between the payload and the clocks on the Earth are at the limits of the known potential of the optical or microwave techniques. The microwave link (MWL) requirements are described in this paper. Taking into account the characteristics of the ISS orbit, and fixing an arbitrary limit to the additional noise brought to the clock readings by the MWL, the computation of the required stability leads to two kinds of requirements: the first one at the subpicosecond level over each single continuous pass of the ISS above any Earth station, and the second one at the level of one part in 10(16) and below over a one day or more averaging period. Moreover, the ISS orbit parameters should lead to a knowledge of the ACES clock position at the m level, and of the ACES clock speed at the mm/s level.

Primary radiation damage of Zr-0.5%Nb binary alloy: atomistic simulation by molecular dynamics method

NASA Astrophysics Data System (ADS)

Tikhonchev, M.; Svetukhin, V.; Kapustin, P.

2017-09-01

Ab initio calculations predict high positive binding energy (˜1 eV) between niobium atoms and self-interstitial configurations in hcp zirconium. It allows the expectation of increased niobium fraction in self-interstitials formed under neutron irradiation in atomic displacement cascades. In this paper, we report the results of molecular dynamics simulation of atomic displacement cascades in Zr-0.5%Nb binary alloy and pure Zr at the temperature of 300 K. Two sets of n-body interatomic potentials have been used for the Zr-Nb system. We consider a cascade energy range of 2-20 keV. Calculations show close estimations of the average number of produced Frenkel pairs in the alloy and pure Zr. A high fraction of Nb is observed in the self-interstitial configurations. Nb is mainly detected in single self-interstitial configurations, where its fraction reaches tens of percent, i.e. more than its tenfold concentration in the matrix. The basic mechanism of this phenomenon is the trapping of mobile self-interstitial configurations by niobium. The diffusion of pure zirconium and mixed zirconium-niobium self-interstitial configurations in the zirconium matrix at 300 K has been simulated. We observe a strong dependence of the estimated diffusion coefficients and fractions of Nb in self-interstitials produced in displacement cascades on the potential.

Semi-empirical scaling for ion-atom single charge exchange cross sections in the intermediate velocity regime

NASA Astrophysics Data System (ADS)

Friedman, B.; DuCharme, G.

2017-06-01

We present a semi-empirical scaling law for non-resonant ion-atom single charge exchange cross sections for collisions with velocities from {10}7 {{t}}{{o}} {10}9 {cm} {{{s}}}-1 and ions with positive charge q< 8. Non-resonant cross sections tend to have a velocity peak at collision velocities v≲ 1 {{a}}{{u}} with exponential decay around this peak. We construct a scaling formula for the location of this peak then choose a functional form for the cross section curve and scale it. The velocity at which the cross section peaks, v m, is proportional to the energy defect of the collision, {{Δ }}E, which we predict with the decay approximation. The value of the cross section maximum is proportional to the charge state q, inversely proportional to the target ionization energy I T, and inversely proportional to v m. For the shape of the cross section curve, we use a function that decays exponentially asymptotically at high and low velocities. We scale this function with parameters {v}{{m}},{I}{{T}},{Z}{{T}},{and} {Z}{{P}}, where the {Z}{{T},{{P}}} are the target and projectile atomic numbers. For the more than 100 cross section curves that we use to find the scaling rules, the scaling law predicts cross sections within a little over a factor of 2 on average.

Une surstructure de α-Ge, type diamant, induite par un dopage d’anti­moine

PubMed Central

Herrero, Adrian Gómez; Hammoudi, Lamia; Kars, Mohammed; Roisnel, Thierry; Otero-Diáz, L. Carlos

2017-01-01

Single crystals of anti­mony-doped germanium, Ge1–xSbx+0.01 (x ≃ 0.0625), were grown by chemical transport reaction. The alloy crystallizes as a superstructure of diamond-type α-Ge. All atoms in the asymmetric unit lie on special positions and are characterized by strong covalent bonds. The anti­mony atoms substitute for one germanium atom at full occupancy at Wyckoff position 4a (site symmetry -43m), and are also at an adjacent tetra­hedral inter­stitial site with partially occupation (16%) at position 4c (or 4d) (site symmetry -43m). The structural model does not show close Sb⋯Sb contacts, and suggests that the inter­stitial anti­mony atoms move between the two adjacent tetra­hedral sites. PMID:28529769

A quantum chemistry study on surface reactivity of pristine and carbon-substituted AlN nanotubes

NASA Astrophysics Data System (ADS)

Mahdaviani, Amir; Esrafili, Mehdi D.; Esrafili, Ali; Behzadi, Hadi

2013-09-01

A density functional theory investigation was performed to predict the surface reactivity of pristine and carbon-substituted (6,0) single-walled aluminum nitride nanotubes (AlNNTs). The properties determined include the electrostatic potentials VS(r) and average local ionization energies ĪS(r) on the surfaces of the investigated tubes. According to computed VS(r) results, the Al/N atoms in edge or cap regions show a different reactivity pattern than those at the middle portion of the tubes. Due to the carbon-substitution at the either Al or N sites of the tubes, the negative regions associated with nitrogen atoms are stronger than before. The prediction of surface reactivity and regioselectivity using average local ionization energies has been verified by atomic hydrogen chemisorption energies calculated for AlNNTs at the B3LYP/6-31 G* level. There is an acceptable correlation between the minima of ĪS(r) and the atomic hydrogen chemisorption energies, demonstrating that ĪS(r) provides an effective means for rapidly and economically assessing the relative reactivities of finite sized AlNNTs.

Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins.

PubMed

Nguyen, Bao Linh; Pettitt, B Montgomery

2015-04-14

The proximal distribution of water around proteins is a convenient method of quantifying solvation. We consider the effect of charged and sulfur-containing amino acid side-chain atoms on the proximal radial distribution function (pRDF) of water molecules around proteins using side-chain analogs. The pRDF represents the relative probability of finding any solvent molecule at a distance from the closest or surface perpendicular protein atom. We consider the near-neighbor distribution. Previously, pRDFs were shown to be universal descriptors of the water molecules around C, N, and O atom types across hundreds of globular proteins. Using averaged pRDFs, a solvent density around any globular protein can be reconstructed with controllable relative error. Solvent reconstruction using the additional information from charged amino acid side-chain atom types from both small models and protein averages reveals the effects of surface charge distribution on solvent density and improves the reconstruction errors relative to simulation. Solvent density reconstructions from the small-molecule models are as effective and less computationally demanding than reconstructions from full macromolecular models in reproducing preferred hydration sites and solvent density fluctuations.

Description of atomic burials in compact globular proteins by Fermi-Dirac probability distributions.

PubMed

Gomes, Antonio L C; de Rezende, Júlia R; Pereira de Araújo, Antônio F; Shakhnovich, Eugene I

2007-02-01

We perform a statistical analysis of atomic distributions as a function of the distance R from the molecular geometrical center in a nonredundant set of compact globular proteins. The number of atoms increases quadratically for small R, indicating a constant average density inside the core, reaches a maximum at a size-dependent distance R(max), and falls rapidly for larger R. The empirical curves turn out to be consistent with the volume increase of spherical concentric solid shells and a Fermi-Dirac distribution in which the distance R plays the role of an effective atomic energy epsilon(R) = R. The effective chemical potential mu governing the distribution increases with the number of residues, reflecting the size of the protein globule, while the temperature parameter beta decreases. Interestingly, betamu is not as strongly dependent on protein size and appears to be tuned to maintain approximately half of the atoms in the high density interior and the other half in the exterior region of rapidly decreasing density. A normalized size-independent distribution was obtained for the atomic probability as a function of the reduced distance, r = R/R(g), where R(g) is the radius of gyration. The global normalized Fermi distribution, F(r), can be reasonably decomposed in Fermi-like subdistributions for different atomic types tau, F(tau)(r), with Sigma(tau)F(tau)(r) = F(r), which depend on two additional parameters mu(tau) and h(tau). The chemical potential mu(tau) affects a scaling prefactor and depends on the overall frequency of the corresponding atomic type, while the maximum position of the subdistribution is determined by h(tau), which appears in a type-dependent atomic effective energy, epsilon(tau)(r) = h(tau)r, and is strongly correlated to available hydrophobicity scales. Better adjustments are obtained when the effective energy is not assumed to be necessarily linear, or epsilon(tau)*(r) = h(tau)*r(alpha,), in which case a correlation with hydrophobicity scales is found for the product alpha(tau)h(tau)*. These results indicate that compact globular proteins are consistent with a thermodynamic system governed by hydrophobic-like energy functions, with reduced distances from the geometrical center, reflecting atomic burials, and provide a conceptual framework for the eventual prediction from sequence of a few parameters from which whole atomic probability distributions and potentials of mean force can be reconstructed. Copyright 2006 Wiley-Liss, Inc.

Improved momentum-transfer theory for ion mobility. 1. Derivation of the fundamental equation.

PubMed

Siems, William F; Viehland, Larry A; Hill, Herbert H

2012-11-20

For the first time the fundamental ion mobility equation is derived by a bottom-up procedure, with N real atomic ion-atomic neutral collisions replaced by N repetitions of an average collision. Ion drift velocity is identified as the average of all pre- and postcollision velocities in the field direction. To facilitate velocity averaging, collisions are sorted into classes that "cool" and "heat" the ion. Averaging over scattering angles establishes mass-dependent relationships between pre- and postcollision velocities for the cooling and heating classes, and a combined expression for drift velocity is obtained by weighted addition according to relative frequencies of the cooling and heating encounters. At zero field this expression becomes identical to the fundamental low-field ion mobility equation. The bottom-up derivation identifies the low-field drift velocity as 3/4 of the average precollision ion velocity in the field direction and associates the passage from low-field to high-field conditions with the increasing dominance of "cooling" collisions over "heating" collisions. Most significantly, the analysis provides a direct path for generalization to fields of arbitrary strength.

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

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

Dave, Mudra R., E-mail: mdave-phy@yahoo.co.in; Sharma, A. C.

2015-06-24

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

Atomic structure data based on average-atom model for opacity calculations in astrophysical plasmas

NASA Astrophysics Data System (ADS)

Trzhaskovskaya, M. B.; Nikulin, V. K.

2018-03-01

Influence of the plasmas parameters on the electron structure of ions in astrophysical plasmas is studied on the basis of the average-atom model in the local thermodynamic equilibrium approximation. The relativistic Dirac-Slater method is used for the electron density estimation. The emphasis is on the investigation of an impact of the plasmas temperature and density on the ionization stages required for calculations of the plasmas opacities. The level population distributions and level energy spectra are calculated and analyzed for all ions with 6 ≤ Z ≤ 32 occurring in astrophysical plasmas. The plasma temperature range 2 - 200 eV and the density range 2 - 100 mg/cm3 are considered. The validity of the method used is supported by good agreement between our values of ionization stages for a number of ions, from oxygen up to uranium, and results obtained earlier by various methods among which are more complicated procedures.

The application of quasi-steady approximation in atomic kinetics in simulation of hohlraum radiation drive

NASA Astrophysics Data System (ADS)

Ren, Guoli; Pei, Wenbing; Lan, Ke; Gu, Peijun; Li, Xin; Institute of Applied Physics; Computional Mathematics Team

2011-10-01

In current routine 2D simulation of hohlraum physics, we adopt the principal-quantum- number(n-level) average atom model(AAM). However, the experimental frequency-dependant radiative drive differs from our n-level simulated drive, which reminds us the need of a more detailed atomic kinetics description. The orbital-quantum-number(nl-level) AAM is a natural consideration but the in-line calculation consumes much more resources. We use a new method to built up a nl-level bound electron distribution using in-line n-level calculated plasma condition (such as temperature, density, average ionization degree). We name this method ``quasi-steady approximation.'' Using the re-built nl-level bound electron distribution (Pnl) , we acquire a new hohlraum radiative drive by post-processing. Comparison with the n-level post-processed hohlraum drive shows that we get an almost identical radiation flux but with more-detailed frequency-dependant structures.

Mechanisms of boron fiber strengthening by thermal treatment

NASA Technical Reports Server (NTRS)

Dicarlo, J. A.

1979-01-01

The fracture strain for boron on tungsten fibers was studied for improvement by heat treatment under vacuum or argon environments. The mechanical basis for this improvement is thermally-induced axial contraction of the entire fiber, whereby strength-controlling core flaws are compressed and fiber fracture strain increased by the value of the contraction strain. By highly sensitive measurements of fiber density and volume, the physical mechanism responsible for contraction under both environments was identified as boron atom diffusion out of the fiber sheath. The fiber contracts because the average volume of the resulting microvoid was determined to be only 0.26 plus or minus 0.09 the average atomic volume of the removed atom. The basic and practical implications of these results are discussed with particular emphasis on the theory, use, and limitations of heat-induced contraction as a simple cost-effective secondary processing method.

Improving Signal-to-Noise Ratio in Scanning Transmission Electron Microscopy Energy-Dispersive X-Ray (STEM-EDX) Spectrum Images Using Single-Atomic-Column Cross-Correlation Averaging.

PubMed

Jeong, Jong Seok; Mkhoyan, K Andre

2016-06-01

Acquiring an atomic-resolution compositional map of crystalline specimens has become routine practice, thus opening possibilities for extracting subatomic information from such maps. A key challenge for achieving subatomic precision is the improvement of signal-to-noise ratio (SNR) of compositional maps. Here, we report a simple and reliable solution for achieving high-SNR energy-dispersive X-ray (EDX) spectroscopy spectrum images for individual atomic columns. The method is based on standard cross-correlation aided by averaging of single-column EDX maps with modifications in the reference image. It produces EDX maps with minimal specimen drift, beam drift, and scan distortions. Step-by-step procedures to determine a self-consistent reference map with a discussion on the reliability, stability, and limitations of the method are presented here.

Determination of interstitial oxygen atom position in U2N3+xOy by near edge structure study

NASA Astrophysics Data System (ADS)

Jiang, A. K.; Zhao, Y. W.; Long, Z.; Hu, Y.; Wang, X. F.; Yang, R. L.; Bao, H. L.; Zeng, R. G.; Liu, K. Z.

2018-06-01

The determination of interstitial oxygen atom site in U2N3+xOy film could facilitate the understanding of the oxidation mechanism of α-U2N3 and the effect of U2N3+xOy on anti-oxidation. By comparing the similarities and variances between N K edge and O K edge electron energy loss spectra (EELS) for oxidized α-U2N3 and UO2, the present work looks at the local structure of nitrogen and oxygen atoms in U2N3+xOy film, identifying the most possible position of interstitial O atom.

Finite-temperature stress calculations in atomic models using moments of position.

PubMed

Parthasarathy, Ranganathan; Misra, Anil; Ouyang, Lizhi

2018-07-04

Continuum modeling of finite temperature mechanical behavior of atomic systems requires refined description of atomic motions. In this paper, we identify additional kinematical quantities that are relevant for a more accurate continuum description as the system is subjected to step-wise loading. The presented formalism avoids the necessity for atomic trajectory mapping with deformation, provides the definitions of the kinematic variables and their conjugates in real space, and simplifies local work conjugacy. The total work done on an atom under deformation is decomposed into the work corresponding to changing its equilibrium position and work corresponding to changing its second moment about equilibrium position. Correspondingly, we define two kinematic variables: a deformation gradient tensor and a vibration tensor, and derive their stress conjugates, termed here as static and vibration stresses, respectively. The proposed approach is validated using MD simulation in NVT ensembles for fcc aluminum subjected to uniaxial extension. The observed evolution of second moments in the MD simulation with macroscopic deformation is not directly related to the transformation of atomic trajectories through the deformation gradient using generator functions. However, it is noteworthy that deformation leads to a change in the second moment of the trajectories. Correspondingly, the vibration part of the Piola stress becomes particularly significant at high temperature and high tensile strain as the crystal approaches the softening limit. In contrast to the eigenvectors of the deformation gradient, the eigenvectors of the vibration tensor show strong spatial heterogeneity in the vicinity of softening. More importantly, the elliptic distribution of local atomic density transitions to a dumbbell shape, before significant non-affinity in equilibrium positions has occurred.

Finite-temperature stress calculations in atomic models using moments of position

NASA Astrophysics Data System (ADS)

Parthasarathy, Ranganathan; Misra, Anil; Ouyang, Lizhi

2018-07-01

Continuum modeling of finite temperature mechanical behavior of atomic systems requires refined description of atomic motions. In this paper, we identify additional kinematical quantities that are relevant for a more accurate continuum description as the system is subjected to step-wise loading. The presented formalism avoids the necessity for atomic trajectory mapping with deformation, provides the definitions of the kinematic variables and their conjugates in real space, and simplifies local work conjugacy. The total work done on an atom under deformation is decomposed into the work corresponding to changing its equilibrium position and work corresponding to changing its second moment about equilibrium position. Correspondingly, we define two kinematic variables: a deformation gradient tensor and a vibration tensor, and derive their stress conjugates, termed here as static and vibration stresses, respectively. The proposed approach is validated using MD simulation in NVT ensembles for fcc aluminum subjected to uniaxial extension. The observed evolution of second moments in the MD simulation with macroscopic deformation is not directly related to the transformation of atomic trajectories through the deformation gradient using generator functions. However, it is noteworthy that deformation leads to a change in the second moment of the trajectories. Correspondingly, the vibration part of the Piola stress becomes particularly significant at high temperature and high tensile strain as the crystal approaches the softening limit. In contrast to the eigenvectors of the deformation gradient, the eigenvectors of the vibration tensor show strong spatial heterogeneity in the vicinity of softening. More importantly, the elliptic distribution of local atomic density transitions to a dumbbell shape, before significant non-affinity in equilibrium positions has occurred.

The origin of the superstructure in Bi2Sr2CaCu2O(8+delta) as revealed by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Kirk, M. D.; Nogami, J.; Baski, A. A.; Mitzi, D. B.; Kapitulnik, A.

1988-12-01

Real-space images with atomic resolution of the BiO plane of Bi2Sr2CaCu2O(8+delta) were obtained with a scanning tunneling microscope. Single-crystal samples were cleaved and imaged under ultrahigh vacuum conditions at room temperature. The images clearly show the one-dimensional incommensurate superstructure along the b-axis that is common to this phase. High-resolution images show the position of the Bi atoms, revelaing the structural nature of the superlattice. A missing row of Bi atoms occurs either every nine or ten atomic sites in both 110-line directions, accounting for the measured incommensurate periodicity of the superstructure. A model is proposed that includes missing rows of atoms, as well as displacements of the atomic positions along both the a- and c-axis directions.

The Origin of the Superstructure in Bi2Sr2CaCu2O8+dgr as Revealed by Scanning Tunneling Microscopy.

PubMed

Kirk, M D; Nogami, J; Baski, A A; Mitzi, D B; Kapitulnik, A; Geballe, T H; Quate, C F

1988-12-23

Real-space images with atomic resolution of the BiO plane of Bi(2)Sr(2)CaCu(2)O(8+delta) were obtained with a scanning tunneling microscope. Single-crystal samples were cleaved and imaged under ultrahigh vacuum conditions at room temperature. The images clearly show the one-dimensional incommensurate superstructure along the b-axis that is common to this phase. High-resolution images show the position of the Bi atoms, revealing the structural nature of the superlattice. A missing row of Bi atoms occurs either every nine or ten atomic sites in both (110) directions, accounting for the measured incommensurate periodicity of the superstructure. A model is proposed that includes missing rows of atoms, as well as displacements of the atomic positions along both the a- and c-axis directions.

Atomic spectroscopy with twisted photons: Separation of M 1 -E 2 mixed multipoles

NASA Astrophysics Data System (ADS)

Afanasev, Andrei; Carlson, Carl E.; Solyanik, Maria

2018-02-01

We analyze atomic photoexcitation into the discrete states by twisted photons, or photons carrying extra orbital angular momentum along their direction of propagation. From the angular momentum and parity considerations, we are able to relate twisted-photon photoexcitation amplitudes to their plane-wave analogs, independently of the details of the atomic wave functions. We analyze the photoabsorption cross sections of mixed-multipolarity E 2 -M 1 transitions in ionized atoms and found fundamental differences coming from the photon topology. Our theoretical analysis demonstrates that it is possible to extract the relative transition rates of different multipolar contributions by measuring the photoexcitation rate as a function of the atom's position (or impact parameter) with respect to the optical vortex center. The proposed technique for separation of multipoles can be implemented if the target's atom position is resolved with subwavelength accuracy; for example, with Paul traps. Numerical examples are presented for Boron-like highly charged ions.

Isotopic Shift of Atom-Dimer Efimov Resonances in K-Rb Mixtures: Critical Effect of Multichannel Feshbach Physics.

PubMed

Kato, K; Wang, Yujun; Kobayashi, J; Julienne, P S; Inouye, S

2017-04-21

Multichannel Efimov physics is investigated in ultracold heteronuclear admixtures of K and Rb atoms. We observe a shift in the scattering length where the first atom-dimer resonance appears in the ^{41}K-^{87}Rb system relative to the position of the previously observed atom-dimer resonance in the ^{40}K-^{87}Rb system. This shift is well explained by our calculations with a three-body model including van der Waals interactions, and, more importantly, multichannel spinor physics. With only minor differences in the atomic masses of the admixtures, the shift in the atom-dimer resonance positions can be cleanly ascribed to the isolated and overlapping Feshbach resonances in the ^{40}K-^{87}Rb and ^{41}K-^{87}Rb systems, respectively. Our study demonstrates the role of multichannel Feshbach physics in determining Efimov resonances in heteronuclear three-body systems.

Quantum entanglement and position-momentum entropic squeezing of a moving Lambda-type three-level atom interacting with a single-mode quantized field with intensity-dependent coupling

NASA Astrophysics Data System (ADS)

Faghihi, M. J.; Tavassoly, M. K.

2013-07-01

In this paper, we study the interaction between a moving Λ-type three-level atom and a single-mode cavity field in the presence of intensity-dependent atom-field coupling. After obtaining the state vector of the entire system explicitly, we study the nonclassical features of the system such as quantum entanglement, position-momentum entropic squeezing, quadrature squeezing and sub-Poissonian statistics. According to the obtained numerical results we illustrate that the squeezed period, the duration of entropy squeezing and the maximal squeezing can be controlled by choosing the appropriate nonlinearity function together with entering the atomic motion effect by the suitable selection of the field-mode structure parameter. Also, the atomic motion, as well as the nonlinearity function, leads to the oscillatory behaviour of the degree of entanglement between the atom and field.

Magnetism of a relaxed single atom vacancy in graphene

NASA Astrophysics Data System (ADS)

Wu, Yunyi; Hu, Yonghong; Xue, Li; Sun, Tieyu; Wang, Yu

2018-04-01

It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.

SFCHECK: a unified set of procedures for evaluating the quality of macromolecular structure-factor data and their agreement with the atomic model.

PubMed

Vaguine, A A; Richelle, J; Wodak, S J

1999-01-01

In this paper we present SFCHECK, a stand-alone software package that features a unified set of procedures for evaluating the structure-factor data obtained from X-ray diffraction experiments and for assessing the agreement of the atomic coordinates with these data. The evaluation is performed completely automatically, and produces a concise PostScript pictorial output similar to that of PROCHECK [Laskowski, MacArthur, Moss & Thornton (1993). J. Appl. Cryst. 26, 283-291], greatly facilitating visual inspection of the results. The required inputs are the structure-factor amplitudes and the atomic coordinates. Having those, the program summarizes relevant information on the deposited structure factors and evaluates their quality using criteria such as data completeness, structure-factor uncertainty and the optical resolution computed from the Patterson origin peak. The dependence of various parameters on the nominal resolution (d spacing) is also given. To evaluate the global agreement of the atomic model with the experimental data, the program recomputes the R factor, the correlation coefficient between observed and calculated structure-factor amplitudes and Rfree (when appropriate). In addition, it gives several estimates of the average error in the atomic coordinates. The local agreement between the model and the electron-density map is evaluated on a per-residue basis, considering separately the macromolecule backbone and side-chain atoms, as well as solvent atoms and heterogroups. Among the criteria are the normalized average atomic displacement, the local density correlation coefficient and the polymer chain connectivity. The possibility of computing these criteria using the omit-map procedure is also provided. The described software should be a valuable tool in monitoring the refinement procedure and in assessing structures deposited in databases.

Chirped-Pulse Millimeter-Wave Spectroscopy of Rydberg-Rydberg Transitions

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

Prozument, Kirill; Colombo, Anthony P.; Zhou Yan

2011-09-30

Transitions between Rydberg states of Ca atoms, in a pulsed, supersonic atomic beam, are directly detected by chirped-pulse millimeter-wave spectroscopy. Broadband, high-resolution spectra with accurate relative intensities are recorded instantly. Free induction decay (FID) of atoms, polarized by the chirped pulse, at their Rydberg-Rydberg transition frequencies, is heterodyne detected, averaged in the time domain, and Fourier transformed into the frequency domain. Millimeter-wave transient nutations are observed, and the possibility of FID evolving to superradiance is discussed.

Determination of atomic positions from time resolved high resolution transmission electron microscopy images.

PubMed

Hussaini, Zahra; Lin, Pin Ann; Natarajan, Bharath; Zhu, Wenhui; Sharma, Renu

2018-03-01

For many reaction processes, such as catalysis, phase transformations, nanomaterial synthesis etc., nanoscale observations at high spatial (sub-nanometer) and temporal (millisecond) resolution are required to characterize and comprehend the underlying factors that favor one reaction over another. The combination of such spatial and temporal resolution (up to 600 µs), while rich in information, produces a large number of snapshots, each of which must be analyzed to obtain the structural (and thereby chemical) information. Here we present a methodology for automated quantitative measurement of real-time atomic position fluctuations in a nanoparticle. We leverage a combination of several image processing algorithms to precisely identify the positions of the atomic columns in each image. A geometric model is then used to measure the time-evolution of distances and angles between neighboring atomic columns to identify different phases and quantify local structural fluctuations. We apply this technique to determine the atomic-level fluctuations in the relative fractions of metal and metal-carbide phases in a cobalt catalyst nanoparticle during single-walled carbon nanotube (SWCNT) growth. These measurements provided a means to obtain the number of carbon atoms incorporated into and released from the catalyst particle, thereby helping resolve carbon reaction pathways during SWCNT growth. Further we demonstrate the use of this technique to measure the reaction kinetics of iron oxide reduction. Apart from reducing the data analysis time, the statistical approach allows us to measure atomic distances with sub-pixel resolution. We show that this method can be applied universally to measure atomic positions with a precision of 0.01 nm from any set of atomic-resolution video images. With the advent of high time-resolution direct detection cameras, we anticipate such methods will be essential in addressing the metrology problem of quantifying large datasets of time-resolved images in future. Published by Elsevier B.V.

Atomic Manipulation on Metal Surfaces

NASA Astrophysics Data System (ADS)

Ternes, Markus; Lutz, Christopher P.; Heinrich, Andreas J.

Half a century ago, Nobel Laureate Richard Feynman asked in a now-famous lecture what would happen if we could precisely position individual atoms at will [R.P. Feynman, Eng. Sci. 23, 22 (1960)]. This dream became a reality some 30 years later when Eigler and Schweizer were the first to position individual Xe atoms at will with the probe tip of a low-temperature scanning tunneling microscope (STM) on a Ni surface [D.M. Eigler, E.K. Schweizer, Nature 344, 524 (1990)].

An ensemble pulsar time

NASA Technical Reports Server (NTRS)

Petit, Gerard; Thomas, Claudine; Tavella, Patrizia

1993-01-01

Millisecond pulsars are galactic objects that exhibit a very stable spinning period. Several tens of these celestial clocks have now been discovered, which opens the possibility that an average time scale may be deduced through a long-term stability algorithm. Such an ensemble average makes it possible to reduce the level of the instabilities originating from the pulsars or from other sources of noise, which are unknown but independent. The basis for such an algorithm is presented and applied to real pulsar data. It is shown that pulsar time could shortly become more stable than the present atomic time, for averaging times of a few years. Pulsar time can also be used as a flywheel to maintain the accuracy of atomic time in case of temporary failure of the primary standards, or to transfer the improved accuracy of future standards back to the present.

0.75 atoms improve the clock signal of 10,000 atoms

NASA Astrophysics Data System (ADS)

Kruse, I.; Lange, K.; Peise, J.; Lücke, B.; Pezzè, L.; Arlt, J.; Ertmer, W.; Lisdat, C.; Santos, L.; Smerzi, A.; Klempt, C.

2017-02-01

Since the pioneering work of Ramsey, atom interferometers are employed for precision metrology, in particular to measure time and to realize the second. In a classical interferometer, an ensemble of atoms is prepared in one of the two input states, whereas the second one is left empty. In this case, the vacuum noise restricts the precision of the interferometer to the standard quantum limit (SQL). Here, we propose and experimentally demonstrate a novel clock configuration that surpasses the SQL by squeezing the vacuum in the empty input state. We create a squeezed vacuum state containing an average of 0.75 atoms to improve the clock sensitivity of 10,000 atoms by 2.05 dB. The SQL poses a significant limitation for today's microwave fountain clocks, which serve as the main time reference. We evaluate the major technical limitations and challenges for devising a next generation of fountain clocks based on atomic squeezed vacuum.

Atomic and Molecular Systems in Intense Ultrashort Laser Pulses

NASA Astrophysics Data System (ADS)

Saenz, A.

2008-07-01

The full quantum mechanical treatment of atomic and molecular systems exposed to intense laser pulses is a so far unsolved challenge, even for systems as small as molecular hydrogen. Therefore, a number of simplified qualitative and quantitative models have been introduced in order to provide at least some interpretational tools for experimental data. The assessment of these models describing the molecular response is complicated, since a comparison to experiment requires often a number of averages to be performed. This includes in many cases averaging of different orientations of the molecule with respect to the laser field, focal volume effects, etc. Furthermore, the pulse shape and even the peak intensity is experimentally not known with very high precision; considering, e.g., the exponential intensity dependence of the ionization signal. Finally, experiments usually provide only relative yields. As a consequence of all these averagings and uncertainties, it is possible that different models may successfully explain some experimental results or features, although these models disagree substantially, if their predictions are compared before averaging. Therefore, fully quantum-mechanical approaches at least for small atomic and molecular systems are highly desirable and have been developed in our group. This includes efficient codes for solving the time-dependent Schrodinger equation of atomic hydrogen, helium or other effective one- or two-electron atoms as well as for the electronic motion in linear (effective) one-and two-electron diatomic molecules like H_2.Very recently, a code for larger molecular systems that adopts the so-called single-active electron approximation was also successfully implemented and applied. In the first part of this talk popular models describing intense laser-field ionization of atoms and their extensions to molecules are described. Then their validity is discussed on the basis of quantum-mechanical calculations. Finally, some peculiar molecular strong-field effects and the possibility of strong-field control mechanisms will be demonstrated. This includes phenomena like enhanced ionization and bond softening as well as the creation of vibrational wavepacket in the non-ionized electronic ground state of H_2 by creating a Schrodinger-cat state between the ionized and the non-ionized molecules. The latter, theoretically predicted phenomenon was very recently experimentally observed and lead to the real-time observation of the so far fastest molecular motion.

Local-feature analysis for automated coarse-graining of bulk-polymer molecular dynamics simulations.

PubMed

Xue, Y; Ludovice, P J; Grover, M A

2012-12-01

A method for automated coarse-graining of bulk polymers is presented, using the data-mining tool of local feature analysis. Most existing methods for polymer coarse-graining define superatoms based on their covalent bonding topology along the polymer backbone, but here superatoms are defined based only on their correlated motions, as observed in molecular dynamics simulations. Correlated atomic motions are identified in the simulation data using local feature analysis, between atoms in the same or in different polymer chains. Groups of highly correlated atoms constitute the superatoms in the coarse-graining scheme, and the positions of their seed coordinates are then projected forward in time. Based on only the seed positions, local feature analysis enables the full reconstruction of all atomic positions. This reconstruction suggests an iterative scheme to reduce the computation of the simulations to initialize another short molecular dynamic simulation, identify new superatoms, and again project forward in time.

Atom detection and photon production in a scalable, open, optical microcavity.

PubMed

Trupke, M; Goldwin, J; Darquié, B; Dutier, G; Eriksson, S; Ashmore, J; Hinds, E A

2007-08-10

A microfabricated Fabry-Perot optical resonator has been used for atom detection and photon production with less than 1 atom on average in the cavity mode. Our cavity design combines the intrinsic scalability of microfabrication processes with direct coupling of the cavity field to single-mode optical waveguides or fibers. The presence of the atom is seen through changes in both the intensity and the noise characteristics of probe light reflected from the cavity input mirror. An excitation laser passing transversely through the cavity triggers photon emission into the cavity mode and hence into the single-mode fiber. These are first steps toward building an optical microcavity network on an atom chip for applications in quantum information processing.

Quantum teleportation between distant matter qubits.

PubMed

Olmschenk, S; Matsukevich, D N; Maunz, P; Hayes, D; Duan, L-M; Monroe, C

2009-01-23

Quantum teleportation is the faithful transfer of quantum states between systems, relying on the prior establishment of entanglement and using only classical communication during the transmission. We report teleportation of quantum information between atomic quantum memories separated by about 1 meter. A quantum bit stored in a single trapped ytterbium ion (Yb+) is teleported to a second Yb+ atom with an average fidelity of 90% over a replete set of states. The teleportation protocol is based on the heralded entanglement of the atoms through interference and detection of photons emitted from each atom and guided through optical fibers. This scheme may be used for scalable quantum computation and quantum communication.

Charge-free low-temperature method of forming thin film-based nanoscale materials and structures on a substrate

DOEpatents

Hoffbauer, Mark [Los Alamos, NM; Mueller, Alex [Santa Fe, NM

2008-07-01

A method of forming a nanostructure at low temperatures. A substrate that is reactive with one of atomic oxygen and nitrogen is provided. A flux of neutral atoms of at least one of nitrogen and oxygen is generated within a laser-sustained-discharge plasma source and a collimated beam of energetic neutral atoms and molecules is directed from the plasma source onto a surface of the substrate to form the nanostructure. The energetic neutral atoms and molecules in the plasma have an average kinetic energy in a range from about 1 eV to about 5 eV.

Analytic treatment of charge cloud overlaps: an improvement of the tomographic atom probe efficiency

NASA Astrophysics Data System (ADS)

Bas, P.; Bostel, A.; Grancher, G.; Deconihout, B.; Blavette, D.

1996-03-01

Although reliable position and composition data are obtained with the Tomographic Atom Probe, the procedure of position calculation by charge centroiding fails when the detector receives two or more ions with close spaced positions and the same mass-to-charge ratio. As the charge clouds of the ions overlap, they form a unique charge pattern on the multianode detector. Only one atom is represented and its position is biased. In order to estimate real positions, we have developed a correction method. The spatial distribution of charges inside a cloud issued from one impact is modelled by a Gaussian law. The particular properties of the Gaussian enable the calculation of exact positions of the two impacts of the overlapped charge patterns and charges of corresponding clouds. The calculation may be generalized for more than two overlapped clouds. The method was tested on a plane-by-plane analysis of a fully ordered Cu 3Au alloy performed on a (100) pole.

Spatial Imaging of Strongly Interacting Rydberg Atoms

NASA Astrophysics Data System (ADS)

Thaicharoen, Nithiwadee

The strong interactions between Rydberg excitations can result in spatial correlations between the excitations. The ability to control the interaction strength and the correlations between Rydberg atoms is applicable in future technological implementations of quantum computation. In this thesis, I investigates how both the character of the Rydberg-Rydberg interactions and the details of the excitation process affect the nature of the spatial correlations and the evolution of those correlations in time. I first describes the experimental apparatus and methods used to perform high-magnification Rydberg-atom imaging, as well as three experiments in which these methods play an important role. The obtained Rydberg-atom positions reveal the correlations in the many-body Rydberg-atom system and their time dependence with sub-micron spatial resolution. In the first experiment, atoms are excited to a Rydberg state that experiences a repulsive van der Waals interaction. The Rydberg excitations are prepared with a well-defined initial separation, and the effect of van der Waals forces is observed by tracking the interatomic distance between the Rydberg atoms. The atom trajectories and thereby the interaction coefficient C6 are extracted from the pair correlation functions of the Rydberg atom positions. In the second experiment, the Rydberg atoms are prepared in a highly dipolar state by using adiabatic state transformation. The atom-pair kinetics that follow from the strong dipole-dipole interactions are observed. The pair correlation results provide the first direct visualization of the electric-dipole interaction and clearly exhibit its anisotropic nature. In both the first and the second experiment, results of semi-classical simulations of the atom-pair trajectories agree well with the experimental data. In the analysis, I use energy conservation and measurements of the initial positions and the terminal velocities of the atom pairs to extract the C6 and C 3 interaction coefficients. The final experiment demonstrates the ability to enhance or suppress the degree of spatial correlation in a system of Rydberg excitations, using a rotary-echo excitation process in concert with particular excitation laser detunings. The work in this thesis demonstrates an ability to control long-range interactions between Rydberg atoms, which paves the way towards preparing and studying increasingly complex many-body systems.

First-Order Quantum Phase Transition for Dicke Model Induced by Atom-Atom Interaction

NASA Astrophysics Data System (ADS)

Zhao, Xiu-Qin; Liu, Ni; Liang, Jiu-Qing

2017-05-01

In this article, we use the spin coherent state transformation and the ground state variational method to theoretically calculate the ground function. In order to consider the influence of the atom-atom interaction on the extended Dicke model’s ground state properties, the mean photon number, the scaled atomic population and the average ground energy are displayed. Using the self-consistent field theory to solve the atom-atom interaction, we discover the system undergoes a first-order quantum phase transition from the normal phase to the superradiant phase, but a famous Dicke-type second-order quantum phase transition without the atom-atom interaction. Meanwhile, the atom-atom interaction makes the phase transition point shift to the lower atom-photon collective coupling strength. Supported by the National Natural Science Foundation of China under Grant Nos. 11275118, 11404198, 91430109, 61505100, 51502189, and the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi Province (STIP) under Grant No. 2014102, and the Launch of the Scientific Research of Shanxi University under Grant No. 011151801004, and the National Fundamental Fund of Personnel Training under Grant No. J1103210. The Natural Science Foundation of Shanxi Province under Grant No. 2015011008

Resonance fluorescence based two- and three-dimensional atom localization

NASA Astrophysics Data System (ADS)

Wahab, Abdul; Rahmatullah; Qamar, Sajid

2016-06-01

Two- and three-dimensional atom localization in a two-level atom-field system via resonance fluorescence is suggested. For the two-dimensional localization, the atom interacts with two orthogonal standing-wave fields, whereas for the three-dimensional atom localization, the atom interacts with three orthogonal standing-wave fields. The effect of the detuning and phase shifts associated with the corresponding standing-wave fields is investigated. A precision enhancement in position measurement of the single atom can be noticed via the control of the detuning and phase shifts.

Shape of the terrestrial plasma sheet in the near-Earth magnetospheric tail as imaged by the Interstellar Boundary Explorer

DOE PAGES

Dayeh, M. A.; Fuselier, S. A.; Funsten, H. O.; ...

2015-04-11

We present remote, continuous observations from the Interstellar Boundary Explorer of the terrestrial plasma sheet location back to -16 Earth radii (R E) in the magnetospheric tail using energetic neutral atom emissions. The time period studied includes two orbits near the winter and summer solstices, thus associated with large negative and positive dipole tilt, respectively. Continuous side-view images reveal a complex shape that is dominated mainly by large-scale warping due to the diurnal motion of the dipole axis. Superposed on the global warped geometry are short-time fluctuations in plasma sheet location that appear to be consistent with plasma sheet flappingmore » and possibly twisting due to changes in the interplanetary conditions. We conclude that the plasma sheet warping due to the diurnal motion dominates the average shape of the plasma sheet. Over short times, the position of the plasma sheet can be dominated by twisting and flapping.« less

First international two-way satellite time and frequency transfer experiment employing dual pseudo-random noise codes.

PubMed

Tseng, Wen-Hung; Huang, Yi-Jiun; Gotoh, Tadahiro; Hobiger, Thomas; Fujieda, Miho; Aida, Masanori; Li, Tingyu; Lin, Shinn-Yan; Lin, Huang-Tien; Feng, Kai-Ming

2012-03-01

Two-way satellite time and frequency transfer (TWSTFT) is one of the main techniques used to compare atomic time scales over long distances. To both improve the precision of TWSTFT and decrease the satellite link fee, a new software-defined modem with dual pseudo-random noise (DPN) codes has been developed. In this paper, we demonstrate the first international DPN-based TWSTFT experiment over a period of 6 months. The results of DPN exhibit excellent performance, which is competitive with the Global Positioning System (GPS) precise point positioning (PPP) technique in the short-term and consistent with the conventional TWSTFT in the long-term. Time deviations of less than 75 ps are achieved for averaging times from 1 s to 1 d. Moreover, the DPN data has less diurnal variation than that of the conventional TWSTFT. Because the DPN-based system has advantages of higher precision and lower bandwidth cost, it is one of the most promising methods to improve international time-transfer links.

GMI-IPS: Python Processing Software for Aircraft Campaigns

NASA Technical Reports Server (NTRS)

Damon, M. R.; Strode, S. A.; Steenrod, S. D.; Prather, M. J.

2018-01-01

NASA's Atmospheric Tomography Mission (ATom) seeks to understand the impact of anthropogenic air pollution on gases in the Earth's atmosphere. Four flight campaigns are being deployed on a seasonal basis to establish a continuous global-scale data set intended to improve the representation of chemically reactive gases in global atmospheric chemistry models. The Global Modeling Initiative (GMI), is creating chemical transport simulations on a global scale for each of the ATom flight campaigns. To meet the computational demands required to translate the GMI simulation data to grids associated with the flights from the ATom campaigns, the GMI ICARTT Processing Software (GMI-IPS) has been developed and is providing key functionality for data processing and analysis in this ongoing effort. The GMI-IPS is written in Python and provides computational kernels for data interpolation and visualization tasks on GMI simulation data. A key feature of the GMI-IPS, is its ability to read ICARTT files, a text-based file format for airborne instrument data, and extract the required flight information that defines regional and temporal grid parameters associated with an ATom flight. Perhaps most importantly, the GMI-IPS creates ICARTT files containing GMI simulated data, which are used in collaboration with ATom instrument teams and other modeling groups. The initial main task of the GMI-IPS is to interpolate GMI model data to the finer temporal resolution (1-10 seconds) of a given flight. The model data includes basic fields such as temperature and pressure, but the main focus of this effort is to provide species concentrations of chemical gases for ATom flights. The software, which uses parallel computation techniques for data intensive tasks, linearly interpolates each of the model fields to the time resolution of the flight. The temporally interpolated data is then saved to disk, and is used to create additional derived quantities. In order to translate the GMI model data to the spatial grid of the flight path as defined by the pressure, latitude, and longitude points at each flight time record, a weighted average is then calculated from the nearest neighbors in two dimensions (latitude, longitude). Using SciPya's Regular Grid Interpolator, interpolation functions are generated for the GMI model grid and the calculated weighted averages. The flight path points are then extracted from the ATom ICARTT instrument file, and are sent to the multi-dimensional interpolating functions to generate GMI field quantities along the spatial path of the flight. The interpolated field quantities are then written to a ICARTT data file, which is stored for further manipulation. The GMI-IPS is aware of a generic ATom ICARTT header format, containing basic information for all flight campaigns. The GMI-IPS includes logic to edit metadata for the derived field quantities, as well as modify the generic header data such as processing dates and associated instrument files. The ICARTT interpolated data is then appended to the modified header data, and the ICARTT processing is complete for the given flight and ready for collaboration. The output ICARTT data adheres to the ICARTT file format standards V1.1. The visualization component of the GMI-IPS uses Matplotlib extensively and has several functions ranging in complexity. First, it creates a model background curtain for the flight (time versus model eta levels) with the interpolated flight data superimposed on the curtain. Secondly, it creates a time-series plot of the interpolated flight data. Lastly, the visualization component creates averaged 2D model slices (longitude versus latitude) with overlaid flight track circles at key pressure levels. The GMI-IPS consists of a handful of classes and supporting functionality that have been generalized to be compatible with any ICARTT file that adheres to the base class definition. The base class represents a generic ICARTT entry, only defining a single time entry and 3D spatial positioning parameters. Other classes inherit from this base class; several classes for input ICARTT instrument files, which contain the necessary flight positioning information as a basis for data processing, as well as other classes for output ICARTT files, which contain the interpolated model data. Utility classes provide functionality for routine procedures such as: comparing field names among ICARTT files, reading ICARTT entries from a data file and storing them in data structures, and returning a reduced spatial grid based on a collection of ICARTT entries. Although the GMI-IPS is compatible with GMI model data, it can be adapted with reasonable effort for any simulation that creates Hierarchical Data Format (HDF) files. The same can be said of its adaptability to ICARTT files outside of the context of the ATom mission. The GMI-IPS contains just under 30,000 lines of code, eight classes, and a dozen drivers and utility programs. It is maintained with GIT source code management and has been used to deliver processed GMI model data for the ATom campaigns that have taken place to date.

Understanding the atomic-level Green-Kubo stress correlation function for a liquid through phonons in a model crystal

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2014-11-01

In order to gain insight into the connection between the vibrational dynamics and the atomic-level Green-Kubo stress correlation function in liquids, we consider this connection in a model crystal instead. Of course, vibrational dynamics in liquids and crystals are quite different and it is not expected that the results obtained on a model crystal should be valid for liquids. However, these considerations provide a benchmark to which the results of the previous molecular dynamics simulations can be compared. Thus, assuming that vibrations are plane waves, we derive analytical expressions for the atomic-level stress correlation functions in the classical limit and analyze them. These results provide, in particular, a recipe for analysis of the atomic-level stress correlation functions in Fourier space and extraction of the wave-vector and frequency-dependent information. We also evaluate the energies of the atomic-level stresses. The energies obtained are significantly smaller than the energies previously determined in molecular dynamics simulations of several model liquids. This result suggests that the average energies of the atomic-level stresses in liquids and glasses are largely determined by the structural disorder. We discuss this result in the context of equipartition of the atomic-level stress energies. Analysis of the previously published data suggests that it is possible to speak about configurational and vibrational contributions to the average energies of the atomic-level stresses in a glass state. However, this separation in a liquid state is problematic. We also introduce and briefly consider the atomic-level transverse current correlation function. Finally, we address the broadening of the peaks in the pair distribution function with increase of distance. We find that the peaks' broadening (by ≈40 % ) occurs due to the transverse vibrational modes, while contribution from the longitudinal modes does not change with distance.

Three-dimensional atom localization via electromagnetically induced transparency in a three-level atomic system.

PubMed

Wang, Zhiping; Cao, Dewei; Yu, Benli

2016-05-01

We present a new scheme for three-dimensional (3D) atom localization in a three-level atomic system via measuring the absorption of a weak probe field. Owing to the space-dependent atom-field interaction, the position probability distribution of the atom can be directly determined by measuring the probe absorption. It is found that, by properly varying the parameters of the system, the probability of finding the atom in 3D space can be almost 100%. Our scheme opens a promising way to achieve high-precision and high-efficiency 3D atom localization, which provides some potential applications in laser cooling or atom nano-lithography via atom localization.

Conduction of molecular electronic devices: qualitative insights through atom-atom polarizabilities.

PubMed

Stuyver, T; Fias, S; De Proft, F; Fowler, P W; Geerlings, P

2015-03-07

The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based on the atom-atom polarizability.

10 CFR 170.20 - Average cost per professional staff-hour.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 2 2012-01-01 2012-01-01 false Average cost per professional staff-hour. 170.20 Section 170.20 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) FEES FOR FACILITIES, MATERIALS, IMPORT AND EXPORT LICENSES, AND OTHER REGULATORY SERVICES UNDER THE ATOMIC ENERGY ACT OF 1954, AS AMENDED General...

The Rubidium Atomic Clock and Basic Research

DTIC Science & Technology

2007-12-10

from orbiting GPS (global positioning system) satellites. Thankfully, you make it home without an exciting but har- rowing story to tell family...the vapor-cell atomic clock, -i\\till is elec- tronically tied to an atomic resonance, thereby transferring the stability of atomic structure to the...are applied to the resonance cell, there is a net transfer of atoms from F = 1 back into F = 2 and a decrease in transmitted light intensity. The

Atomic-scale evidence for displacive disorder in bismuth zinc niobate pyrochlore.

PubMed

Jia, Chun-Lin; Jin, Lei; Chen, Yue-Hua; Urban, Knut W; Wang, Hong

2018-05-30

Pyrochlores characterized by the chemical formula A 2 B 2 O 7 form an extended class of materials with interesting physical and chemical properties. The compound Bi 1.5 ZnNb 1.5 O 7 is prototypical. Its excellent dielectric properties make it attractive, e.g. for capacitors, tunable microwave devices and electric-energy storage equipment. Bi 1.5 ZnNb 1.5 O 7 shows an intriguing frequency-dispersive dielectric relaxation at 50 K ≤ T ≤ 250 K, which has been studied intensively but is still not fully understood. In this first study on a pyrochlore by atomic-resolution transmission electron microscopy we observe the Bi atoms on A sites since, due to their low nuclear charge, the contribution of Zn atoms to the contrast of these sites is negligible. We find in our [1¯00]and [112] oriented images that the position of the atomic intensity maxima do not coincide with the projected Wyckoff positions of the basic pyrochlore lattice. This supplies atomic-scale evidence for displacive disorder on split A-type sites. The Bi atoms are sessile, only occasionally we observe in time sequences of images jumps between individual split-site positions. The apertaining jump rate of the order of 0.1-1 Hz is by ten orders of magnitude lower than the values derived in the literature from Arrhenius plots of the low-temperature dielectric relaxation data. It is argued that these jumps are radiation induced. Therefore our observations are ruling out a contribution of Bi-atom jumps to low-temperature dielectric A sites-related relaxation. It is suggested that this relaxation is mediated by jumps of Zn atoms. Copyright © 2018. Published by Elsevier B.V.

Influence of UV irradiation on hydroxypropyl methylcellulose polymer films

NASA Astrophysics Data System (ADS)

Rao, B. Lakshmeesha; Shivananda, C. S.; Shetty, G. Rajesha; Harish, K. V.; Madhukumar, R.; Sangappa, Y.

2018-05-01

Hydroxypropyl Methylcellulose (HPMC) biopolymer films were prepared by solution casting technique and effects of UV irradiation on the structural and optical properties of the polymer films were analysed using X-ray Diffraction and UV-Visible studies. From XRD data, the microcrystalline parameters (crystallite size (LXRD) and crystallinity (Xc)) were calculated and found to be decreasing with UV irradiation due to photo-degradation process. From the UV-Vis absorption data, the optical bandgap (Eg), average numbers of carbon atoms per conjugation length (N) of the polymer chain and the refractive index (n) at 550 nm (average wavelength of visible light) of virgin and UV irradiated HPMC films were calculated. With increase in UV exposure time, the optical bandgap energy (Eg) increases, and hence average number of carbon atoms per conjugation length (N) decreases, supports the photo-degradation of HPMC polymer films. The refractive index of the HPMC films decreases after UV irradiation, due to photo-degradation induced chain rearrangements.

Compton scattering study of electron momentum distribution in lithium fluoride using 662 keV gamma radiations

NASA Astrophysics Data System (ADS)

Vijayakumar, R.; Shivaramu; Ramamurthy, N.; Ford, M. J.

2008-12-01

Here we report the first ever 137Cs Compton spectroscopy study of lithium fluoride. The spherical average Compton profiles of lithium fluoride are deduced from Compton scattering measurements on poly crystalline sample at gamma ray energy of 662 keV. To compare the experimental data, we have computed the spherical average Compton profiles using self-consistent Hartree-Fock wave functions employed on linear combination of atomic orbital (HF-LCAO) approximation. The directional Compton profiles and their anisotropic effects are also calculated using the same HF-LCAO approximation. The experimental spherical average profiles are found to be in good agreement with the corresponding HF-LCAO calculations and in qualitative agreement with Hartree-Fock free atom values. The present experimental isotropic and calculated directional profiles are also compared with the available experimental isotropic and directional Compton profiles using 59.54 and 159 keV γ-rays.

Machine Learning Estimation of Atom Condensed Fukui Functions.

PubMed

Zhang, Qingyou; Zheng, Fangfang; Zhao, Tanfeng; Qu, Xiaohui; Aires-de-Sousa, João

2016-02-01

To enable the fast estimation of atom condensed Fukui functions, machine learning algorithms were trained with databases of DFT pre-calculated values for ca. 23,000 atoms in organic molecules. The problem was approached as the ranking of atom types with the Bradley-Terry (BT) model, and as the regression of the Fukui function. Random Forests (RF) were trained to predict the condensed Fukui function, to rank atoms in a molecule, and to classify atoms as high/low Fukui function. Atomic descriptors were based on counts of atom types in spheres around the kernel atom. The BT coefficients assigned to atom types enabled the identification (93-94 % accuracy) of the atom with the highest Fukui function in pairs of atoms in the same molecule with differences ≥0.1. In whole molecules, the atom with the top Fukui function could be recognized in ca. 50 % of the cases and, on the average, about 3 of the top 4 atoms could be recognized in a shortlist of 4. Regression RF yielded predictions for test sets with R(2) =0.68-0.69, improving the ability of BT coefficients to rank atoms in a molecule. Atom classification (as high/low Fukui function) was obtained with RF with sensitivity of 55-61 % and specificity of 94-95 %. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dynamics of a single-atom electron pump.

PubMed

van der Heijden, J; Tettamanzi, G C; Rogge, S

2017-03-15

Single-electron pumps based on isolated impurity atoms have recently been experimentally demonstrated. In these devices the Coulomb potential of an atom creates a localised electron state with a large charging energy and considerable orbital level spacings, enabling robust charge capturing processes. In contrast to the frequently used gate-defined quantum dot pumps, which experience a strongly time-dependent potential, the confinement potential in these single-atom pumps is hardly affected by the periodic driving of the system. Here we describe the behaviour and performance of an atomic, single parameter, electron pump. This is done by considering the loading, isolating and unloading of one electron at the time, on a phosphorous atom embedded in a silicon double gate transistor. The most important feature of the atom pump is its very isolated ground state, which is populated through the fast loading of much higher lying excited states and a subsequent fast relaxation process. This leads to a substantial increase in pumping accuracy, and is opposed to the adverse role of excited states observed for quantum dot pumps due to non-adiabatic excitations. The pumping performance is investigated as a function of dopant position, revealing a pumping behaviour robust against the expected variability in atomic position.

Dynamics of a single-atom electron pump

PubMed Central

van der Heijden, J.; Tettamanzi, G. C.; Rogge, S.

2017-01-01

Single-electron pumps based on isolated impurity atoms have recently been experimentally demonstrated. In these devices the Coulomb potential of an atom creates a localised electron state with a large charging energy and considerable orbital level spacings, enabling robust charge capturing processes. In contrast to the frequently used gate-defined quantum dot pumps, which experience a strongly time-dependent potential, the confinement potential in these single-atom pumps is hardly affected by the periodic driving of the system. Here we describe the behaviour and performance of an atomic, single parameter, electron pump. This is done by considering the loading, isolating and unloading of one electron at the time, on a phosphorous atom embedded in a silicon double gate transistor. The most important feature of the atom pump is its very isolated ground state, which is populated through the fast loading of much higher lying excited states and a subsequent fast relaxation process. This leads to a substantial increase in pumping accuracy, and is opposed to the adverse role of excited states observed for quantum dot pumps due to non-adiabatic excitations. The pumping performance is investigated as a function of dopant position, revealing a pumping behaviour robust against the expected variability in atomic position. PMID:28295055

Charge Compensation and Electrostatic Transferability in Three Entropy Stabilized Oxides: Results from Density Functional Theory Calculations

DTIC Science & Technology

2016-09-06

displacements from ideal lattice sites, along with reduction of a few Co and Ni cations. Addition of Li to J14 reduces the lattice constant, consistent...associated with the atoms as well as in displacements of atoms from their ideal lattice sites. II. SYNTHESIS OF THE J141Sc COMPOSITION Berardan et al...Plotted in Figure 6 are the average atom displacements for the three large systems as a function of element type. For J14 (open bars), the dis

A Molecular Dynamics of Cold Neutral Atoms Captured by Carbon Nanotube Under Electric Field and Thermal Effect as a Selective Atoms Sensor.

PubMed

Santos, Elson C; Neto, Abel F G; Maneschy, Carlos E; Chen, James; Ramalho, Teodorico C; Neto, A M J C

2015-05-01

Here we analyzed several physical behaviors through computational simulation of systems consisting of a zig-zag type carbon nanotube and relaxed cold atoms (Rb, Au, Si and Ar). These atoms were chosen due to their different chemical properties. The atoms individually were relaxed on the outside of the nanotube during the simulations. Each system was found under the influence of a uniform electric field parallel to the carbon nanotube and under the thermal effect of the initial temperature at the simulations. Because of the electric field, the cold atoms orbited the carbon nanotube while increasing the initial temperature allowed the variation of the radius of the orbiting atoms. We calculated the following quantities: kinetic energy, potential energy and total energy and in situ temperature, molar entropy variation and average radius of the orbit of the atoms. Our data suggest that only the action of electric field is enough to generate the attractive potential and this system could be used as a selected atoms sensor.

Atomic resolved phase map of monolayer MoS2 retrieved by spherical aberration-corrected transport of intensity equation.

PubMed

Zhang, Xiaobin; Oshima, Yoshifumi

2016-10-01

An atomic resolution phase map, which enables us to observe charge distribution or magnetic properties at an atomic scale, has been pointed out to be retrieved by transport of intensity equation (TIE) when taking two atomic-resolved transmission electron microscope (TEM) images of small defocus difference. In this work, we firstly obtained the atomic-resolved phase maps of an exfoliated molybdenum disulfide sheet using spherical aberration-corrected transmission electron microscope. We successfully observed 60° grain boundary of mechanically exfoliated monolayer molybdenum disulfide sheet. The relative phase shift of a single molybdenum atomic column to the column consisting of two sulfur atoms was obtained to be about 0.01 rad on average, which was about half lower than the simulated TIE phase map, indicating that the individual atomic sites can be distinguished qualitatively. The appropriate condition for retrieving atomic-resolved TIE phase maps was briefly discussed. © The Author 2016. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Nanoprecipitates and Their Strengthening Behavior in Al-Mg-Si Alloy During the Aging Process

NASA Astrophysics Data System (ADS)

Li, Hui; Liu, Wenqing

2017-04-01

The different nanoprecipitates formed in a 6061 aluminum alloy during aging at 453 K (180 °C), with or without 168 hours of pre-natural aging (NA), and the age-hardening response of the alloy were investigated by atom probe tomography (APT) and hardness testing. A hardness plateau developed between 2 and 8 hours in both the artificial aging (AA) and artificial aging with pre-natural aging (NAAA) samples. The hardness of NAAA samples was lower than that of AA samples when artificially aged for the same time. A 168-hour NA led to the formation of solute atom clusters in the matrix. The NA accelerated the precipitation kinetics of the following AA. The solute atom clusters gave the highest hardness increment per unit volume fraction. The β″ precipitates were dominant in the samples at the hardness plateau. The average normalized Mg:Si ratios of the solute atom clusters and GP zones were near 1. The average Mg:Si ratio of β″ precipitates increased from 1.3 to 1.5 upon aging for 2 hours. The microstructural evolution of samples with or without NA and its influence on the strengthening effects are discussed based on the experimental results.

Portable atomic frequency standard based on coherent population trapping

NASA Astrophysics Data System (ADS)

Shi, Fan; Yang, Renfu; Nian, Feng; Zhang, Zhenwei; Cui, Yongshun; Zhao, Huan; Wang, Nuanrang; Feng, Keming

2015-05-01

In this work, a portable atomic frequency standard based on coherent population trapping is designed and demonstrated. To achieve a portable prototype, in the system, a single transverse mode 795nm VCSEL modulated by a 3.4GHz RF source is used as a pump laser which generates coherent light fields. The pump beams pass through a vapor cell containing atom gas and buffer gas. This vapor cell is surrounded by a magnetic shield and placed inside a solenoid which applies a longitudinal magnetic field to lift the Zeeman energy levels' degeneracy and to separate the resonance signal, which has no first-order magnetic field dependence, from the field-dependent resonances. The electrical control system comprises two control loops. The first one locks the laser wavelength to the minimum of the absorption spectrum; the second one locks the modulation frequency and output standard frequency. Furthermore, we designed the micro physical package and realized the locking of a coherent population trapping atomic frequency standard portable prototype successfully. The short-term frequency stability of the whole system is measured to be 6×10-11 for averaging times of 1s, and reaches 5×10-12 at an averaging time of 1000s.

Thermal nanostructure: An order parameter multiscale ensemble approach

NASA Astrophysics Data System (ADS)

Cheluvaraja, S.; Ortoleva, P.

2010-02-01

Deductive all-atom multiscale techniques imply that many nanosystems can be understood in terms of the slow dynamics of order parameters that coevolve with the quasiequilibrium probability density for rapidly fluctuating atomic configurations. The result of this multiscale analysis is a set of stochastic equations for the order parameters whose dynamics is driven by thermal-average forces. We present an efficient algorithm for sampling atomistic configurations in viruses and other supramillion atom nanosystems. This algorithm allows for sampling of a wide range of configurations without creating an excess of high-energy, improbable ones. It is implemented and used to calculate thermal-average forces. These forces are then used to search the free-energy landscape of a nanosystem for deep minima. The methodology is applied to thermal structures of Cowpea chlorotic mottle virus capsid. The method has wide applicability to other nanosystems whose properties are described by the CHARMM or other interatomic force field. Our implementation, denoted SIMNANOWORLD™, achieves calibration-free nanosystem modeling. Essential atomic-scale detail is preserved via a quasiequilibrium probability density while overall character is provided via predicted values of order parameters. Applications from virology to the computer-aided design of nanocapsules for delivery of therapeutic agents and of vaccines for nonenveloped viruses are envisioned.

Effects of Acids, Bases, and Heteroatoms on Proximal Radial Distribution Functions for Proteins

PubMed Central

Nguyen, Bao Linh; Pettitt, B. Montgomery

2015-01-01

The proximal distribution of water around proteins is a convenient method of quantifying solvation. We consider the effect of charged and sulfur-containing amino acid side-chain atoms on the proximal radial distribution function (pRDF) of water molecules around proteins using side-chain analogs. The pRDF represents the relative probability of finding any solvent molecule at a distance from the closest or surface perpendicular protein atom. We consider the near-neighbor distribution. Previously, pRDFs were shown to be universal descriptors of the water molecules around C, N, and O atom types across hundreds of globular proteins. Using averaged pRDFs, a solvent density around any globular protein can be reconstructed with controllable relative error. Solvent reconstruction using the additional information from charged amino acid side-chain atom types from both small models and protein averages reveals the effects of surface charge distribution on solvent density and improves the reconstruction errors relative to simulation. Solvent density reconstructions from the small-molecule models are as effective and less computationally demanding than reconstructions from full macromolecular models in reproducing preferred hydration sites and solvent density fluctuations. PMID:26388706

The global characteristics of atmosphere emissions in the lower thermosphere and their aeronomic implications. [OGO-4 airglow photometric observations of oxygen

NASA Technical Reports Server (NTRS)

Reed, E. I.; Chandra, S.

1974-01-01

The green line of atomic oxygen and the Herzberg bands of molecular oxygen as observed from the OGO-4 airglow photometer are discussed in terms of their spatial and temporal distributions and their relation to the atomic oxygen content in the lower thermosphere. Daily maps of the distribution of emissions show considerable structure (cells, patches, and bands) with appreciable daily changes. When data are averaged over periods of several days in length, the resulting patterns have occasional tendencies to follow geomagnetic parallels. The Seasonal variations are characterized by maxima in both the Northern and Southern Hemispheres in October, with the Northern Hemisphere having substantially higher emission rates. Formulae are derived relating the vertical column emission rates of the green line and the Herzberg bands to the atomic oxygen peak density. Global averages for the time period for these data (August 1967 to January 1968), when converted to maximum atomic oxygen densities near 95 km, have a range of 2.0 x 10 to the 11th power/cu cm 2.7 x 10 to the 11th power/cu cm.

Radial and azimuthal distribution of Io's oxygen neutral cloud observed by Hisaki/EXCEED

NASA Astrophysics Data System (ADS)

Koga, R.; Tsuchiya, F.; Kagitani, M.; Sakanoi, T.; Yoneda, M.; Yoshikawa, I.; Yoshioka, K.; Murakami, G.; Yamazaki, A.; Kimura, T.; Smith, H. T.

2017-12-01

We report the spatial distributions of oxygen neural cloud surrounding Jupiter's moon Io and along Io's orbit observed by the HISAKI satellite. Atomic oxygen and sulfur in Io's atmosphere escape from the exobase and move to corona (< 5.8 Io radii, the boundary where Jupiter's gravity begins to dominate) and neutral clouds (> 5.8 Io radii) mainly due to atmospheric sputtering. Io plasma torus is formed by ionization of these atoms by electron impact and charge exchange processes. It is essential to examine the dominant source of Io plasma torus, particularly in the vicinity of Io (<5.8 Io radii; atmosphere and corona) or the region away from Io (>5.8 Io radii; extended neutral clouds). The spatial distribution of oxygen and sulfur neutral clouds is important to understand the source. The extreme ultraviolet spectrometer called EXCEED (Extreme Ultraviolet Spectroscope for Exospheric Dynamics) installed on the Hisaki satellite observed Io plasma torus continuously in 2014-2015, and we carried out the monitoring of the distribution of atomic oxygen emission at 130.4 nm. The emission averaged over the distance range of 4.5-6.5 Jovian radii on the dawn and dusk sides strongly depends on the Io phase angle (IPA), and has a emission peak between IPA of 60-90 degrees on the dawn side, and between 240-270 degrees on the dusk side, respectively. It also shows the asymmetry with respect to Io's position: the intensity averaged for IPA 60-90 degrees (13.3 Rayleighs (R)) is 1.2 times greater than that for IPA 90-120 degrees (11.1 R) on the dawn side. The similar tendency is found on the dusk side. Weak atomic oxygen emission (4 R) uniformly distributes in every IPA. We also examined the radial distribution of the oxygen neutral cloud during the same period and found the emission peak near Io's orbit with decreasing the intensity toward 8.0 Jupiter radii. The results show the high density component of the oxygen neutral cloud is concentrated around Io and extends mainly toward leading side of Io. In addition, the low density neutrals uniformly exist along Io's orbit. Both components extend radially outward up to 8 Jovian radii with decreasing the density. In the presentation, we give the estimation of spatial distribution of oxygen neutral density and the oxygen ion source rate in the Io plasma torus.

5 CFR 352.401 - Purpose.

Code of Federal Regulations, 2014 CFR

2014-01-01

... of Presidential Appointees and Elected Officers by the International Atomic Energy Agency § 352.401 Purpose. The purpose of this subpart is to implement section 6(b) of the International Atomic Energy... officers who leave their positions and within 90 days enter employment with the International Atomic Energy...

5 CFR 352.401 - Purpose.

Code of Federal Regulations, 2013 CFR

2013-01-01

... of Presidential Appointees and Elected Officers by the International Atomic Energy Agency § 352.401 Purpose. The purpose of this subpart is to implement section 6(b) of the International Atomic Energy... officers who leave their positions and within 90 days enter employment with the International Atomic Energy...

5 CFR 352.401 - Purpose.

Code of Federal Regulations, 2010 CFR

2010-01-01

... of Presidential Appointees and Elected Officers by the International Atomic Energy Agency § 352.401 Purpose. The purpose of this subpart is to implement section 6(b) of the International Atomic Energy... officers who leave their positions and within 90 days enter employment with the International Atomic Energy...

5 CFR 352.401 - Purpose.

Code of Federal Regulations, 2012 CFR

2012-01-01

... of Presidential Appointees and Elected Officers by the International Atomic Energy Agency § 352.401 Purpose. The purpose of this subpart is to implement section 6(b) of the International Atomic Energy... officers who leave their positions and within 90 days enter employment with the International Atomic Energy...

5 CFR 352.401 - Purpose.

Code of Federal Regulations, 2011 CFR

2011-01-01

... of Presidential Appointees and Elected Officers by the International Atomic Energy Agency § 352.401 Purpose. The purpose of this subpart is to implement section 6(b) of the International Atomic Energy... officers who leave their positions and within 90 days enter employment with the International Atomic Energy...

Electron density studies of methyl cellobioside

USDA-ARS?s Scientific Manuscript database

Experimental X-ray diffraction crystallography determines the variations in electron density that result from the periodic array of atoms in a crystal. Normally, the positions and type of atom are determined from the electron density based on an approximation that the atoms are spherical. However, t...

Fast Atom Bombardment Mass Spectrometry.

ERIC Educational Resources Information Center

Rinehart, Kenneth L., Jr.

1982-01-01

Discusses reactions and characteristics of fast atom bombardment (FAB) mass spectroscopy in which samples are ionized in a condensed state by bombardment with xenon or argon atoms, yielding positive/negative secondary ions. Includes applications of FAB to structural problems and considers future developments using the technique. (Author/JN)

Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase

PubMed Central

2013-01-01

Background Hydrogen atoms represent about half of the total number of atoms in proteins and are often involved in substrate recognition and catalysis. Unfortunately, X-ray protein crystallography at usual resolution fails to access directly their positioning, mainly because light atoms display weak contributions to diffraction. However, sub-Ångstrom diffraction data, careful modeling and a proper refinement strategy can allow the positioning of a significant part of hydrogen atoms. Results A comprehensive study on the X-ray structure of the diisopropyl-fluorophosphatase (DFPase) was performed, and the hydrogen atoms were modeled, including those of solvent molecules. This model was compared to the available neutron structure of DFPase, and differences in the protein and the active site solvation were noticed. Conclusions A further examination of the DFPase X-ray structure provides substantial evidence about the presence of an activated water molecule that may constitute an interesting piece of information as regard to the enzymatic hydrolysis mechanism. PMID:23915572

Two-photon absorption laser-induced fluorescence of atomic oxygen in the afterglow of pulsed positive corona discharge

NASA Astrophysics Data System (ADS)

Ono, Ryo; Takezawa, Kei; Oda, Tetsuji

2009-08-01

Atomic oxygen is measured in the afterglow of pulsed positive corona discharge using time-resolved two-photon absorption laser-induced fluorescence. The discharge occurs in a 14 mm point-to-plane gap in dry air. After the discharge pulse, the atomic oxygen density decreases at a rate of 5×104 s-1. Simultaneously, ozone density increases at almost the same rate, where the ozone density is measured using laser absorption method. This agreement between the increasing rate of atomic oxygen and decreasing rate of ozone proves that ozone is mainly produced by the well-known three-body reaction, O+O2+M→O3+M. No other process for ozone production such as O2(v)+O2→O3+O is observed. The spatial distribution of atomic oxygen density is in agreement with that of the secondary streamer luminous intensity. This agreement indicates that atomic oxygen is mainly produced in the secondary streamer channels, not in the primary streamer channels.

A RELATION BETWEEN THE WARM NEUTRAL AND IONIZED MEDIA OBSERVED IN THE CANADIAN GALACTIC PLANE SURVEY

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

Foster, T.; Kothes, R.; Brown, J. C., E-mail: Tyler.Foster@nrc-cnrc.gc.ca

2013-08-10

We report on a comparison between 21 cm rotation measure (RM) and the optically thin atomic hydrogen column density (N{sub H{sub I}}({tau} {yields} 0)) measured toward unresolved extragalactic sources in the Galactic plane of the northern sky. H I column densities integrated to the Galactic edge are measured immediately surrounding each of nearly 2000 sources in 1 arcmin 21 cm line data, and are compared to RMs observed from polarized emission of each source. RM data are binned in column density bins 4 Multiplication-Sign 10{sup 20} cm{sup -2} wide, and one observes a strong relationship between the number of hydrogenmore » atoms in a 1 cm{sup 2} column through the plane and the mean RM along the same line of sight and path length. The relationship is linear over one order of magnitude (from 0.8 to 14 Multiplication-Sign 10{sup 21} atoms cm{sup -2}) of column densities, with a constant RM/N{sub H{sub I}}{approx} -23.2 {+-} 2.3 rad m{sup -2}/10{sup 21} atoms cm{sup -2}, and a positive RM of 45.0 {+-} 13.8 rad m{sup -2} in the presence of no atomic hydrogen. This slope is used to calculate a mean volume-averaged magnetic field in the second quadrant of (B{sub Parallel-To }) {approx}1.0 {+-} 0.1 {mu}G directed away from the Sun, assuming an ionization fraction of 8% (consistent with the warm-neutral medium; WNM). The remarkable consistency between this field and (B) = 1.2 {mu}G found with the same RM sources and a Galactic model of dispersion measures (DMs) suggests that electrons in the partially ionized WNM are mainly responsible for pulsar DMs, and thus the partially ionized WNM is the dominant form of the magneto-ionic interstellar medium.« less

Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

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

Riedl, H., E-mail: helmut.riedl@tuwien.ac.at; Zálešák, J.; Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben

2015-09-28

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required tomore » implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.« less

Coherent single-atom superradiance

NASA Astrophysics Data System (ADS)

Kim, Junki; Yang, Daeho; Oh, Seung-hoon; An, Kyungwon

2018-02-01

Superradiance is a quantum phenomenon emerging in macroscopic systems whereby correlated single atoms cooperatively emit photons. Demonstration of controlled collective atom-field interactions has resulted from the ability to directly imprint correlations with an atomic ensemble. Here we report cavity-mediated coherent single-atom superradiance: Single atoms with predefined correlation traverse a high–quality factor cavity one by one, emitting photons cooperatively with the N atoms that have already gone through the cavity (N represents the number of atoms). Enhanced collective photoemission of N-squared dependence was observed even when the intracavity atom number was less than unity. The correlation among single atoms was achieved by nanometer-precision position control and phase-aligned state manipulation of atoms by using a nanohole-array aperture. Our results demonstrate a platform for phase-controlled atom-field interactions.

Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model.

PubMed

Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E

2014-11-14

Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

Electron momentum densities in disordered muffin-tin alloys

NASA Astrophysics Data System (ADS)

Bansil, A.; Rao, R. S.; Mijnarends, P. E.; Schwartz, L.

1981-04-01

The application of average t-matrix (ATA) and coherent potential (CPA) approximations to the calculation of average electron momentum density ρ(p-->) in random muffin-tin alloys AxB1-x is considered. The necessary equations for the general matrix elements of the operators describing scattering by the CPA atom and also by an A or B atom embedded in the effective medium are derived. Various versions of the ATA for ρ(p-->) are discussed. Several ρ(p-->) curves calculated on the basis of the CPA and ATA in CuxNi1-x are presented. These results are used to delineate the effects on ρ(p-->) of self-consistency in the treatment of disorder.

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

Stuyver, T.; Fias, S., E-mail: sfias@vub.ac.be; De Proft, F.

The atom-atom polarizability and the transmission probability at the Fermi level, as obtained through the source-and-sink-potential method for every possible configuration of contacts simultaneously, are compared for polycyclic aromatic compounds. This comparison leads to the conjecture that a positive atom-atom polarizability is a necessary condition for transmission to take place in alternant hydrocarbons without non-bonding orbitals and that the relative transmission probability for different configurations of the contacts can be predicted by analyzing the corresponding atom-atom polarizability. A theoretical link between the two considered properties is derived, leading to a mathematical explanation for the observed trends for transmission based onmore » the atom-atom polarizability.« less

Cross-sectional scanning tunneling microscopy of antiphase boundaries in epitaxially grown GaP layers on Si(001)

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

Prohl, Christopher; Lenz, Andrea, E-mail: alenz@physik.tu-berlin.de; Döscher, Henning

2016-05-15

In a fundamental cross-sectional scanning tunneling microscopy investigation on epitaxially grown GaP layers on a Si(001) substrate, differently oriented antiphase boundaries are studied. They can be identified by a specific contrast and by surface step edges starting/ending at the position of an antiphase boundary. Moreover, a change in the atomic position of P and Ga atoms along the direction of growth is observed in agreement with the structure model of antiphase boundaries in the GaP lattice. This investigation opens the perspective to reveal the orientation and position of the antiphase boundaries at the atomic scale due to the excellent surfacemore » sensitivity of this method.« less

Improvement of an Atomic Clock using Squeezed Vacuum

NASA Astrophysics Data System (ADS)

Kruse, I.; Lange, K.; Peise, J.; Lücke, B.; Pezzè, L.; Arlt, J.; Ertmer, W.; Lisdat, C.; Santos, L.; Smerzi, A.; Klempt, C.

2016-09-01

Since the pioneering work of Ramsey, atom interferometers are employed for precision metrology, in particular to measure time and to realize the second. In a classical interferometer, an ensemble of atoms is prepared in one of the two input states, whereas the second one is left empty. In this case, the vacuum noise restricts the precision of the interferometer to the standard quantum limit (SQL). Here, we propose and experimentally demonstrate a novel clock configuration that surpasses the SQL by squeezing the vacuum in the empty input state. We create a squeezed vacuum state containing an average of 0.75 atoms to improve the clock sensitivity of 10000 atoms by 2.05-0.37 +0 .34 dB . The SQL poses a significant limitation for today's microwave fountain clocks, which serve as the main time reference. We evaluate the major technical limitations and challenges for devising a next generation of fountain clocks based on atomic squeezed vacuum.

Atomic Spectra Bibliography Databases at NIST

NASA Astrophysics Data System (ADS)

Kramida, Alexander

2010-03-01

NIST's Atomic Spectroscopy Data Center maintains three online Bibliographic Databases (BD) [http://physics.nist.gov/PhysRefData/ASBib1/index.html]: -- Atomic Energy Levels and Spectra (AEL BD), Atomic Transition Probability (ATP BD), and Atomic Spectral Line Broadening (ALB BD). This year marks new releases of these BDs -- AEL BD v.2.0, ATP BD v.9.0, and ALB DB v.3.0. These releases incorporate significant improvements in the quantity and quality of bibliographic data since the previous versions published first in 2006. The total number of papers in the three DBs grew from 20,000 to 30,000. The data search is now made easier, and the returned content is enriched with direct links to online journal articles and universal Digital Object Identifiers. Statistics show a nearly constant flow of new publications on atomic spectroscopy, about 600 new papers published each year since 1968. New papers are inserted in our BDs every two weeks on average.

On ionizing shock waves

NASA Astrophysics Data System (ADS)

Kaniel, A.; Igra, O.; Ben-Dor, G.; Mond, M.

The flow field in the ionizing relaxation zone developed behind a normal shock wave in an electrically neutral, homogeneous, two temperature mixture of thermally ideal gases (molecules, atoms, ions, electrons) was numerically solved. The heat transfer between the electron gas and the other components was taken into account while all the other transport phenomena (molecular, turbulent and radiative) were neglected in the relaxation zone, since it is dominated by inelastic collisions. The threshold cross sections measured by Specht (1981), for excitation of argon by electron collisions, were used. The calculated results show good agreement with the results of the shock tube experiments presented by Glass and Liu (1978), especially in the electron avalanche region. A critical examination was made of the common assumptions regarding the average energy with which electrons are produced by atom-atom collisions and the relative effectiveness of atom-atom collisions (versus electron-atom collisions) in ionizing excited argon.

Research on Spectroscopy, Opacity, and Atmospheres

NASA Technical Reports Server (NTRS)

Kurucz, Robert L.; Oliversen, Ronald (Technical Monitor)

2003-01-01

For planetary and telluric atmosphere projects the solar irradiance spectrum is required as the input at the top of the atmosphere. It has never been observed. People ask me to compute it. I can compute it theoretically using both known and predicted lines and get agreement averaged over a nanometer but there is no way to predict the resolved spectrum when only half the lines are known. In other stars the situation is worse because the signal-to-noise and resolution of the observations are worse. Logically one has to know a priori what is in the spectrum in order to interpret it; there is not enough information in the observed spectrum itself (qualifiers are given). Basically we need a list of all the energy levels of all atoms and molecules that matter. From that list can be generated all the lines. With the energy levels and line positions known, one can measure gf values, lifetimes, damping, or one can determine a theoretical or semiempirical Hamiltonian whose eigenvalues and eigenvectors produce a good match to the observed data, and that can then be used to generate additional radiative and collisional data for atoms or molecules.

Non-classical light generated by quantum-noise-driven cavity optomechanics.

PubMed

Brooks, Daniel W C; Botter, Thierry; Schreppler, Sydney; Purdy, Thomas P; Brahms, Nathan; Stamper-Kurn, Dan M

2012-08-23

Optomechanical systems, in which light drives and is affected by the motion of a massive object, will comprise a new framework for nonlinear quantum optics, with applications ranging from the storage and transduction of quantum information to enhanced detection sensitivity in gravitational wave detectors. However, quantum optical effects in optomechanical systems have remained obscure, because their detection requires the object’s motion to be dominated by vacuum fluctuations in the optical radiation pressure; so far, direct observations have been stymied by technical and thermal noise. Here we report an implementation of cavity optomechanics using ultracold atoms in which the collective atomic motion is dominantly driven by quantum fluctuations in radiation pressure. The back-action of this motion onto the cavity light field produces ponderomotive squeezing. We detect this quantum phenomenon by measuring sub-shot-noise optical squeezing. Furthermore, the system acts as a low-power, high-gain, nonlinear parametric amplifier for optical fluctuations, demonstrating a gain of 20 dB with a pump corresponding to an average of only seven intracavity photons. These findings may pave the way for low-power quantum optical devices, surpassing quantum limits on position and force sensing, and the control and measurement of motion in quantum gases.

Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes.

PubMed

Liu, Kexi; Lei, Yinkai; Wang, Guofeng

2013-11-28

Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O2 adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N4 chelation, as well as the molecular and electronic structures for the O2 adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O2 on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d(z(2)), d(xy), d(xz), and d(yz)) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O2 adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

Investigation of amorphization energies for heavy ion implants into silicon carbide at depths far beyond the projected ranges

NASA Astrophysics Data System (ADS)

Friedland, E.

2017-01-01

At ion energies with inelastic stopping powers less than a few keV/nm, radiation damage is thought to be due to atomic displacements by elastic collisions only. However, it is well known that inelastic processes and non-linear effects due to defect interaction within collision cascades can significantly increase or decrease damage efficiencies. The importance of these processes changes significantly along the ion trajectory and becomes negligible at some distance beyond the projected range, where damage is mainly caused by slowly moving secondary recoils. Hence, in this region amorphization energies should become independent of the ion type and only reflect the properties of the target lattice. To investigate this, damage profiles were obtained from α-particle channeling spectra of 6H-SiC wafers implanted at room temperature with ions in the mass range 84 ⩽ M ⩽ 133, employing the computer code DICADA. An average amorphization dose of (0.7 ± 0.2) dpa and critical damage energy of (17 ± 6) eV/atom are obtained from TRIM simulations at the experimentally observed boundary positions of the amorphous zones.

From atoms to steps: The microscopic origins of crystal evolution

NASA Astrophysics Data System (ADS)

Patrone, Paul N.; Einstein, T. L.; Margetis, Dionisios

2014-07-01

The Burton-Cabrera-Frank (BCF) theory of crystal growth has been successful in describing a wide range of phenomena in surface physics. Typical crystal surfaces are slightly misoriented with respect to a facet plane; thus, the BCF theory views such systems as composed of staircase-like structures of steps separating terraces. Adsorbed atoms (adatoms), which are represented by a continuous density, diffuse on terraces, and steps move by absorbing or emitting these adatoms. Here we shed light on the microscopic origins of the BCF theory by deriving a simple, one-dimensional (1D) version of the theory from an atomistic, kinetic restricted solid-on-solid (KRSOS) model without external material deposition. We define the time-dependent adatom density and step position as appropriate ensemble averages in the KRSOS model, thereby exposing the non-equilibrium statistical mechanics origins of the BCF theory. Our analysis reveals that the BCF theory is valid in a low adatom-density regime, much in the same way that an ideal gas approximation applies to dilute gasses. We find conditions under which the surface remains in a low-density regime and discuss the microscopic origin of corrections to the BCF model.

The H + OCS hot atom reaction - CO state distributions and translational energy from time-resolved infrared absorption spectroscopy

NASA Technical Reports Server (NTRS)

Nickolaisen, Scott L.; Cartland, Harry E.

1993-01-01

Time-resolved infrared diode laser spectroscopy has been used to probe CO internal and translational excitation from the reaction of hot H atoms with OCS. Product distributions should be strongly biased toward the maximum 1.4 eV collision energy obtained from 278 nm pulsed photolysis of HI. Rotations and vibrations are both colder than predicted by statistical density of states theory, as evidenced by large positive surprisal parameters. The bias against rotation is stronger than that against vibration, with measurable population as high as v = 4. The average CO internal excitation is 1920/cm, accounting for only 13 percent of the available energy. Of the energy balance, time-resolved sub-Doppler line shape measurements show that more than 38 percent appears as relative translation of the separating CO and SH fragments. Studies of the relaxation kinetics indicate that some rotational energy transfer occurs on the time scale of our measurements, but the distributions do not relax sufficiently to alter our conclusions. Vibrational distributions are nascent, though vibrational relaxation of excited CO is unusually fast in the OCS bath, with rates approaching 3 percent of gas kinetic for v = 1.

Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation.

PubMed

Tang, Ping-Han; Wu, Ten-Ming; Yen, Tsung-Wen; Lai, S K; Hsu, P J

2011-09-07

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I(j) which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) exhibit features that may be used to deduce T(m), which turns out to agree very well with those inferred from the power spectral density and specific heat. © 2011 American Institute of Physics

Comment on “Atomic mass compilation 2012” by B. Pfeiffer, K. Venkataramaniah, U. Czok, C. Scheidenberger

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

Audi, G., E-mail: amdc.audi@gmail.com; Blaum, K.; Block, M.

In order to avoid errors and confusion that may arise from the recent publication of a paper entitled “Atomic Mass Compilation 2012”, we explain the important difference between a compilation and an evaluation; the former is a necessary but insufficient condition for the latter. The simple list of averaged mass values offered by the “Atomic Mass Compilation” uses none of the numerous links and correlations present in the large body of input data that are carefully maintained within the “Atomic Mass Evaluation”. As such, the mere compilation can only produce results of inferior accuracy. Illustrative examples are given.

Atomic and molecular emissions in the middle ultraviolet dayglow

NASA Astrophysics Data System (ADS)

Bucsela, Eric J.; Cleary, David D.; Dymond, Kenneth F.; McCoy, Robert P.

1998-12-01

Dayglow spectra in the middle ultraviolet, obtained during a sounding rocket flight from White Sands Missile Range in 1992, have been analyzed to determine the altitude distributions of thermospheric atomic and molecular species and to address a number of problems related to airglow excitation mechanisms. Among the atomic and molecular profiles retrieved are the N2 second positive, N2 Vegard-Kaplan and NO gamma band systems, and the OI 297.2 nm, OII 247.0 nm, and NII 214.3 nm emissions. A self-consistent study of the emission profiles was conducted by comparing observed intensities with one another and to forward models. Model photoelectron and photon fluxes were generated by the field line interhemispheric plasma model (FLIP) and two solar flux models. Neutral densities were obtained from mass-spectrometer/incoherent scatter (MSIS)-90. The results from the data analysis suggest that the major species' densities are within 40% of MSIS values. Evidence for the accuracy of the modeled densities and fluxes is seen in the close agreement between the calculated and observed intensities of the N2 second positive emission. Analysis of the OI 297.2 nm emission shows that the reaction N2(A)+O is the dominant source of O(1S) in the daytime thermosphere. The data imply that the vibrationally averaged yield of O(1S) from the reaction is 0.43+/-0.12, which is smaller than the laboratory value measured for the N2(A,v'=0) level. The cause of a disagreement between model and data for the Vegard-Kaplan emission is unclear, but the discrepancy can be eliminated if the N2(A)+O quenching coefficient or the A state lifetime is increased by a factor between 2 and 4. The observed intensity of OII 247.0 nm is greater than expected by a factor of 2, implying possible inadequacies in the EUVAC and/or EUV91 solar models used in the analysis.

Spatially confined synthesis of SiOx nano-rod with size-controlled Si quantum dots in nano-porous anodic aluminum oxide membrane.

PubMed

Pai, Yi-Hao; Lin, Gong-Ru

2011-01-17

By depositing Si-rich SiOx nano-rod in nano-porous anodic aluminum oxide (AAO) membrane using PECVD, the spatially confined synthesis of Si quantum-dots (Si-QDs) with ultra-bright photoluminescence spectra are demonstrated after low-temperature annealing. Spatially confined SiOx nano-rod in nano-porous AAO membrane greatly increases the density of nucleated positions for Si-QD precursors, which essentially impedes the route of thermally diffused Si atoms and confines the degree of atomic self-aggregation. The diffusion controlled growth mechanism is employed to determine the activation energy of 6.284 kJ mole(-1) and diffusion length of 2.84 nm for SiO1.5 nano-rod in nano-porous AAO membrane. HRTEM results verify that the reduced geometric dimension of the SiOx host matrix effectively constrain the buried Si-QD size at even lower annealing temperature. The spatially confined synthesis of Si-QD essentially contributes the intense PL with its spectral linewidth shrinking from 210 to 140 nm and its peak intensity enhancing by two orders of magnitude, corresponding to the reduction on both the average Si-QD size and its standard deviation from 2.6 to 2.0 nm and from 25% to 12.5%, respectively. The red-shifted PL wavelength of the Si-QD reveals an inverse exponential trend with increasing temperature of annealing, which is in good agree with the Si-QD size simulation via the atomic diffusion theory.

A study of the degree of fluorination in regioregular poly(3-hexylthiophene)

DOE PAGES

Blaskovits, J. Terence; Bura, Thomas; Beaupre, Serge; ...

2016-12-27

Here, we systematically varied the degree of fluorination along the backbone of a series of highly regioregular 3-hexylthiophene-based polymers, P3HT-50F, P3HT-33F and P3HT-25F, in which 50%, 33% and 25% of the thiophene units within the polymer chain contain fluorine atoms in the available 4-position. These materials were homopolymerized using the Kumada catalyst transfer polycondensation method from a set of mono-fluorinated bi-, ter- and quarterthiophenes, to ensure high polymer regioregularity and evenly-spaced fluorine atoms along the conjugated thiophene backbone. The monomers were obtained from a synthetic route consisting of iterative Migita-Stille couplings of fluorinated and non-fluorinated 3- hexylthiophenes. The effect ofmore » the fluorine atoms on both polymer structure and properties is presented, with supporting quantum mechanical calculations that rationalize the intrinsic conformation preferences of the three P3HT derivatives. P3HT-50F (M¯ n = 34 kg/mol, 98.5% rr), P3HT-33F (M¯ n = 46 kg/mol, 98% rr) and P3HT-25F (M¯ n = 53 kg/mol, 95% rr) displayed HOMO levels of -5.34, -5.26 and -5.24 eV, bandgaps of 1.98, 1.98 and 1.97 eV, and average field-effect transistor hole mobilities of 4.5 × 10 -3, 2.7 × 10 -2, and 1.2 × 10 -2 cm 2 V -1s -1, respectively.« less

Semi-empirical scaling for ion–atom single charge exchange cross sections in the intermediate velocity regime

DOE PAGES

Friedman, B.; DuCharme, G.

2017-05-11

We present a semi-empirical scaling law for non-resonant ion–atom single charge exchange cross sections for collisions with velocities frommore » $${10}^{7}\\,{\\rm{t}}{\\rm{o}}\\,{10}^{9}\\,\\mathrm{cm}\\,{{\\rm{s}}}^{-1}$$ and ions with positive charge $$q\\lt 8$$. Non-resonant cross sections tend to have a velocity peak at collision velocities $$v\\lesssim 1\\ {\\rm{a}}{\\rm{u}}$$ with exponential decay around this peak. We construct a scaling formula for the location of this peak then choose a functional form for the cross section curve and scale it. The velocity at which the cross section peaks, v m, is proportional to the energy defect of the collision, $${\\rm{\\Delta }}E$$, which we predict with the decay approximation. The value of the cross section maximum is proportional to the charge state q, inversely proportional to the target ionization energy I T, and inversely proportional to v m. For the shape of the cross section curve, we use a function that decays exponentially asymptotically at high and low velocities. We scale this function with parameters $${v}_{{\\rm{m}}},{I}_{{\\rm{T}}},{Z}_{{\\rm{T}}},\\mathrm{and}\\ {Z}_{{\\rm{P}}}$$, where the $${Z}_{{\\rm{T}},{\\rm{P}}}$$ are the target and projectile atomic numbers. In conclusion, for the more than 100 cross section curves that we use to find the scaling rules, the scaling law predicts cross sections within a little over a factor of 2 on average.« less

A gadolinium(III) complex of a carboxylic-phosphorus acid derivative of diethylenetriamine covalently bound to inulin, a potential macromolecular MRI contrast agent.

PubMed

Lebdusková, Petra; Kotek, Jan; Hermann, Petr; Vander Elst, Luce; Muller, Robert N; Lukes, Ivan; Peters, Joop A

2004-01-01

A novel conjugate of a polysaccharide and a Gd(III) chelate with potential as contrast agent for magnetic resonance imaging (MRI) was synthesized. The structure of the chelate was derived from H5DTPA by replacing the central pendant arm by a phosphinic acid functional group, which was covalently bound to the polysaccharide inulin. On the average, each monosaccharide unit of the inulin was attached to approximately one (0.9) chelate moiety. The average molecular weight is 23110 and the average number of Gd3+ ions per molecule is 24. The ligand binds the Gd3+ ion in an octadentate fashion via three nitrogen atoms, four carboxylate oxygen atoms, and one P-O oxygen atom, and its first coordination sphere is completed by a water molecule. This compound shows promising properties for application as a contrast agent for MRI thanks to a favorable residence lifetime of this water molecule (170 ns at 298 K), a relatively long rotational correlation time (866 ps at 298 K), and the presence of two water molecules in the second coordination sphere of the Gd3+ ion. Furthermore, its stability toward transmetalation with Zn(II) is as high as that of the clinically used [Gd(DTPA)(H2O)]2-.

A Free-Energy Approach for All-Atom Protein Simulation

PubMed Central

Verma, Abhinav; Wenzel, Wolfgang

2009-01-01

All-atom free-energy methods offer a promising alternative to kinetic molecular mechanics simulations of protein folding and association. Here we report an accurate, transferable all-atom biophysical force field (PFF02) that stabilizes the native conformation of a wide range of proteins as the global optimum of the free-energy landscape. For 32 proteins of the ROSETTA decoy set and six proteins that we have previously folded with PFF01, we find near-native conformations with an average backbone RMSD of 2.14 Å to the native conformation and an average Z-score of −3.46 to the corresponding decoy set. We used nonequilibrium sampling techniques starting from completely extended conformations to exhaustively sample the energy surface of three nonhomologous hairpin-peptides, a three-stranded β-sheet, the all-helical 40 amino-acid HIV accessory protein, and a zinc-finger ββα motif, and find near-native conformations for the minimal energy for each protein. Using a massively parallel evolutionary algorithm, we also obtain a near-native low-energy conformation for the 54 amino-acid engrailed homeodomain. Our force field thus stabilized near-native conformations for a total of 20 proteins of all structure classes with an average RMSD of only 3.06 Å to their respective experimental conformations. PMID:19413955

A free-energy approach for all-atom protein simulation.

PubMed

Verma, Abhinav; Wenzel, Wolfgang

2009-05-06

All-atom free-energy methods offer a promising alternative to kinetic molecular mechanics simulations of protein folding and association. Here we report an accurate, transferable all-atom biophysical force field (PFF02) that stabilizes the native conformation of a wide range of proteins as the global optimum of the free-energy landscape. For 32 proteins of the ROSETTA decoy set and six proteins that we have previously folded with PFF01, we find near-native conformations with an average backbone RMSD of 2.14 A to the native conformation and an average Z-score of -3.46 to the corresponding decoy set. We used nonequilibrium sampling techniques starting from completely extended conformations to exhaustively sample the energy surface of three nonhomologous hairpin-peptides, a three-stranded beta-sheet, the all-helical 40 amino-acid HIV accessory protein, and a zinc-finger beta beta alpha motif, and find near-native conformations for the minimal energy for each protein. Using a massively parallel evolutionary algorithm, we also obtain a near-native low-energy conformation for the 54 amino-acid engrailed homeodomain. Our force field thus stabilized near-native conformations for a total of 20 proteins of all structure classes with an average RMSD of only 3.06 A to their respective experimental conformations.

Helium trapping in aluminium near the critical dose on blister formation

NASA Astrophysics Data System (ADS)

Fukahori, T.; Kanda, Y.; Mori, K.; Tobimatsu, H.

1985-08-01

Blistering and flaking caused by energetic He ions emitted from the plasma in fusion reactors possibly contribute to first-wall erosion. In order to study their characteristics, the numbers of He atoms trapped in He-ion-irradiated Al samples have been measured by a He atom measurement system and every sample has been observed by a scanning electron microscope. The samples have been prepared from a polycrystalline plate and irradiated with 20 keV He ions at room temperature. The saw-tooth like variation of the trapped He atoms with the dose has three edges corresponding to the blistering, flaking and double flaking, respectively. The critical doses for the three events are found to be 4 × 10 21, 7 × 10 21, 12 × 10 21 He atoms m -2, respectively. The average number of He atoms included in an event is 5.4 × 10 10 He atoms in the case of the blistering and 2.1 × 10 11 He atoms in the case of flaking.

As-Run Physics Analysis for the UCSB-1 Experiment in the Advanced Test Reactor

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

Nielsen, Joseph Wayne

2015-09-01

The University of California Santa Barbara (UCSB) -1 experiment was irradiated in the A-10 position of the ATR. The experiment was irradiated during cycles 145A, 145B, 146A, and 146B. Capsule 6A was removed from the test train following Cycle 145A and replaced with Capsule 6B. This report documents the as-run physics analysis in support of Post-Irradiation Examination (PIE) of the test. This report documents the as-run fluence and displacements per atom (DPA) for each capsule of the experiment based on as-run operating history of the ATR. Average as-run heating rates for each capsule are also presented in this report tomore » support the thermal analysis.« less

The forward rainbow scattering of low energy protons by a graphene sheet

NASA Astrophysics Data System (ADS)

Ćosić, M.; Petrović, S.; Nešković, N.

2018-05-01

This article studies the rainbow scattering of 5-keV protons by the single sheet of free-standing graphene and its possible use as a tool for investigation of the ion-graphene interaction. The proton-graphene interaction potential was constructed by using the Doyle-Turner, ZBL, and Molière proton-carbon interaction potentials. The thermal motion of carbon atoms was included by averaging the potentials according to the Debye model. Proton trajectories were obtained by numerical solution of the corresponding Newton equations of motion. They were used to obtain the mapping of the proton initial positions to their scattering angles. Morphological properties of the introduced mapping including its multiplicity and the rainbow singularities were used to explain important features of the obtained angular distributions of transmitted protons.

Multipolar electrostatics based on the Kriging machine learning method: an application to serine.

PubMed

Yuan, Yongna; Mills, Matthew J L; Popelier, Paul L A

2014-04-01

A multipolar, polarizable electrostatic method for future use in a novel force field is described. Quantum Chemical Topology (QCT) is used to partition the electron density of a chemical system into atoms, then the machine learning method Kriging is used to build models that relate the multipole moments of the atoms to the positions of their surrounding nuclei. The pilot system serine is used to study both the influence of the level of theory and the set of data generator methods used. The latter consists of: (i) sampling of protein structures deposited in the Protein Data Bank (PDB), or (ii) normal mode distortion along either (a) Cartesian coordinates, or (b) redundant internal coordinates. Wavefunctions for the sampled geometries were obtained at the HF/6-31G(d,p), B3LYP/apc-1, and MP2/cc-pVDZ levels of theory, prior to calculation of the atomic multipole moments by volume integration. The average absolute error (over an independent test set of conformations) in the total atom-atom electrostatic interaction energy of serine, using Kriging models built with the three data generator methods is 11.3 kJ mol⁻¹ (PDB), 8.2 kJ mol⁻¹ (Cartesian distortion), and 10.1 kJ mol⁻¹ (redundant internal distortion) at the HF/6-31G(d,p) level. At the B3LYP/apc-1 level, the respective errors are 7.7 kJ mol⁻¹, 6.7 kJ mol⁻¹, and 4.9 kJ mol⁻¹, while at the MP2/cc-pVDZ level they are 6.5 kJ mol⁻¹, 5.3 kJ mol⁻¹, and 4.0 kJ mol⁻¹. The ranges of geometries generated by the redundant internal coordinate distortion and by extraction from the PDB are much wider than the range generated by Cartesian distortion. The atomic multipole moment and electrostatic interaction energy predictions for the B3LYP/apc-1 and MP2/cc-pVDZ levels are similar, and both are better than the corresponding predictions at the HF/6-31G(d,p) level.

Density functional study of hypophosphite adsorption on Ni (1 1 1) and Cu (1 1 1) surfaces

NASA Astrophysics Data System (ADS)

Zeng, Yue; Liu, Shubin; Ou, Lihui; Yi, Jianlong; Yu, Shanci; Wang, Huixian; Xiao, Xiaoming

2006-02-01

Surface structures and electronic properties of hypophosphite, H 2PO 2-, molecularly adsorbed on Ni(1 1 1) and Cu(1 1 1) surfaces are investigated in this work by density functional theory at B3LYP/6-31++g(d, p) level. We employ a four-metal-atom cluster as the simplified model for the surface and have fully optimized the geometry and orientation of H 2PO 2- on the metal cluster. Six stable orientations have been discovered on both Ni (1 1 1) and Cu (1 1 1) surfaces. The most stable orientation of H 2PO 2- was found to have its two oxygen atoms interact the surface with two P sbnd O bonds pointing downward. Results of the Mulliken population analysis showed that the back donation from 3d orbitals of the transition metal substrate to the unfilled 3d orbital of the phosphorus atom in H 2PO 2- and 4s orbital's acceptance of electron donation from one lone pair of the oxygen atom in H 2PO 2- play very important roles in the H 2PO 2- adsorption on the transition metals. The averaged electron configuration of Ni in Ni 4 cluster is 4s 0.634p 0.023d 9.35 and that of Cu in Cu 4 cluster is 4s 1.004p 0.033d 9.97. Because of this subtle difference of electron configuration, the adsorption energy is larger on the Ni surface than on the Cu surface. The amount of charge transfers due to above two donations is larger from H 2PO 2- to the Ni surface than to the Cu surface, leading to a more positively charged P atom in Ni nH 2PO 2- than in Cu nH 2PO 2-. These results indicate that the phosphorus atom in Ni nH 2PO 2- complex is easier to be attacked by a nucleophile such as OH - and subsequent oxidation of H 2PO 2- can take place more favorably on Ni substrate than on Cu substrate.

Mechanistic aspects of hydrogen abstraction for phenolic antioxidants. Electronic structure and topological electron density analysis.

PubMed

Singh, Nakul; O'Malley, Patrick J; Popelier, Paul L A

2005-02-21

Density functional calculations using the B3LYP functional are used to provide insight into the hydrogen abstraction mechanism of phenolic antioxidants. The energy profiles for 13 ortho, meta, para and di-methyl substituted phenols with hydroperoxyl radical have been determined. An excellent correlation between the enthalpy (DeltaH) and activation energy (DeltaEa) was found, obeying the Evans-Polanyi rule. The effects of hydrogen bonding on DeltaEa are also discussed. Electron donating groups at the ortho and para positions are able to lower the activation energy for hydrogen abstraction. The highly electron withdrawing fluoro substituent increases the activation energies relative to phenol at the meta position but not at the para position. The electron density is studied using the atoms in molecules (AIM) approach. Atomic and bond properties are extracted to describe the hydrogen atom abstraction mechanism. It is found that on going from reactants to transition state, the hydrogen atom experiences a loss in volume, electronic population and dipole moment. These features suggest that the phenol hydroperoxyl reactions proceed according to a proton coupled electron transfer (PCET) as opposed to a hydrogen atom transfer (HAT) mechanism.

Interactions of atomic hydrogen with amorphous SiO2

NASA Astrophysics Data System (ADS)

Yue, Yunliang; Wang, Jianwei; Zhang, Yuqi; Song, Yu; Zuo, Xu

2018-03-01

Dozens of models are investigated by the first-principles calculations to simulate the interactions of an atomic hydrogen with a defect-free random network of amorphous SiO2 (a-SiO2) and oxygen vacancies. A wide variety of stable configurations are discovered due to the disorder of a-SiO2, and their structures, charges, magnetic moments, spin densities, and density of states are calculated. The atomic hydrogen interacts with the defect-free a-SiO2 in positively or negatively charged state, and produces the structures absent in crystalline SiO2. It passivates the neutral oxygen vacancies and generates two neutral hydrogenated E‧ centers with different Si dangling bond projections. Electron spin resonance parameters, including Fermi contacts, and g-tensors, are calculated for these centers. The atomic hydrogen interacts with the positive oxygen vacancies in dimer configuration, and generate four different positive hydrogenated defects, two of which are puckered like the Eγ‧ centers. This research helps to understand the interactions between an atomic hydrogen, and defect-free a-SiO2 and oxygen vacancies, which may generate the hydrogen-complexed defects that play a key role in the degeneration of silicon/silica-based microelectronic devices.

Biochemical thermodynamics: applications of Mathematica.

PubMed

Alberty, Robert A

2006-01-01

The most efficient way to store thermodynamic data on enzyme-catalyzed reactions is to use matrices of species properties. Since equilibrium in enzyme-catalyzed reactions is reached at specified pH values, the thermodynamics of the reactions is discussed in terms of transformed thermodynamic properties. These transformed thermodynamic properties are complicated functions of temperature, pH, and ionic strength that can be calculated from the matrices of species values. The most important of these transformed thermodynamic properties is the standard transformed Gibbs energy of formation of a reactant (sum of species). It is the most important because when this function of temperature, pH, and ionic strength is known, all the other standard transformed properties can be calculated by taking partial derivatives. The species database in this package contains data matrices for 199 reactants. For 94 of these reactants, standard enthalpies of formation of species are known, and so standard transformed Gibbs energies, standard transformed enthalpies, standard transformed entropies, and average numbers of hydrogen atoms can be calculated as functions of temperature, pH, and ionic strength. For reactions between these 94 reactants, the changes in these properties can be calculated over a range of temperatures, pHs, and ionic strengths, and so can apparent equilibrium constants. For the other 105 reactants, only standard transformed Gibbs energies of formation and average numbers of hydrogen atoms at 298.15 K can be calculated. The loading of this package provides functions of pH and ionic strength at 298.15 K for standard transformed Gibbs energies of formation and average numbers of hydrogen atoms for 199 reactants. It also provides functions of temperature, pH, and ionic strength for the standard transformed Gibbs energies of formation, standard transformed enthalpies of formation, standard transformed entropies of formation, and average numbers of hydrogen atoms for 94 reactants. Thus loading this package makes available 774 mathematical functions for these properties. These functions can be added and subtracted to obtain changes in these properties in biochemical reactions and apparent equilibrium constants.

Synthesis of composite TiN/Ni3N/a-Si3N4 thin films using the plasma focus device

NASA Astrophysics Data System (ADS)

Adeel Umar, Zeshan; Ahmad, Riaz; Khan, Ijaz Ahmad; Hussain, Tousif; Hussnain, Ali; Khalid, Nida; Awais, Ali; Ali, T.

2013-12-01

Composite films of TiN/Ni3N/a-Si3N4 were synthesized using the Mather-type plasma focus device with varying numbers of focus deposition shots (5, 15, and 25) at 0° and 10° angular positions. The composition and structural analysis of these films were analyzed by using Rutherford backscattering (RBS) and X-ray diffraction (XRD). Scanning electron microscope and atomic force microscope were used to study the surface morphology of films. XRD patterns confirm the formation of composite TiN/Ni3N/a-Si3N4 films. The crystallite size of TiN (200) plane is 11 and 22 nm, respectively, at 0° and 10° angular positions for same 25 focus deposition shots. Impurity levels and thickness were measured using RBS. Scanning electron microscopy results show the formation of net-like structures for multiple focus shots (5, 15, and 25) at angular positions of 0° and 10°. The average surface roughness of the deposited films increases with increasing focus shots. The roughness of the film decreases at higher angle 10° and the films obtained are smoother as compared with the films deposited at 0° angular positions.

Theory of Reactions at a Solid Surface.

DTIC Science & Technology

1983-03-01

vibrational and rotational motions of X2 and X are separable even at small distances away from the surface, and that the lattice vibra- tions do not...volume of the clean surface, and o(X) is the reaction cross section of X atoms with lattice atoms M. Rearranging Eq. (28), we ,can write d[n(M) - an(R...positions of only a small number, n, of local surface atoms. We designate these as the "primary lattice atoms". The remaining N-n solid atoms serve

Manipulating Neutral Atoms in Chip-Based Magnetic Traps

NASA Technical Reports Server (NTRS)

Aveline, David; Thompson, Robert; Lundblad, Nathan; Maleki, Lute; Yu, Nan; Kohel, James

2009-01-01

Several techniques for manipulating neutral atoms (more precisely, ultracold clouds of neutral atoms) in chip-based magnetic traps and atomic waveguides have been demonstrated. Such traps and waveguides are promising components of future quantum sensors that would offer sensitivities much greater than those of conventional sensors. Potential applications include gyroscopy and basic research in physical phenomena that involve gravitational and/or electromagnetic fields. The developed techniques make it possible to control atoms with greater versatility and dexterity than were previously possible and, hence, can be expected to contribute to the value of chip-based magnetic traps and atomic waveguides. The basic principle of these techniques is to control gradient magnetic fields with suitable timing so as to alter a trap to exert position-, velocity-, and/or time-dependent forces on atoms in the trap to obtain desired effects. The trap magnetic fields are generated by controlled electric currents flowing in both macroscopic off-chip electromagnet coils and microscopic wires on the surface of the chip. The methods are best explained in terms of examples. Rather than simply allowing atoms to expand freely into an atomic waveguide, one can give them a controllable push by switching on an externally generated or a chip-based gradient magnetic field. This push can increase the speed of the atoms, typically from about 5 to about 20 cm/s. Applying a non-linear magnetic-field gradient exerts different forces on atoms in different positions a phenomenon that one can exploit by introducing a delay between releasing atoms into the waveguide and turning on the magnetic field.

Local structure and polarization resistance of Ce doped SrMnO{sub 3} using extended x-ray fine structure analysis

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

Ryu, Jiseung; Lee, Heesoo, E-mail: heesoo@pusan.ac.kr

2014-09-15

Changes to the local structure of Sr and Mn atoms in Sr{sub 1−x}Ce{sub x}MnO{sub 3} (SCM) according to increasing Ce content and the effect of the structural change on the polarization resistance of SCM were investigated. The reduction of manganese was confirmed by the absorption edge shift of the Mn K-edge toward lower energies. The noise of oscillation in extended X-ray absorption fine structure k{sup 3}χ data at Mn K-edge reveals the distortion of the local structure of Mn atoms, and the peak that indicates the bonding length of Mn-O, Sr/Ce, and -Mn decreased with the addition of Ce contentmore » in Fourier transformations of the Mn K-edge. The distortion of the local structure at Mn atoms was affected by the reduced manganese ions having larger ionic radii than Mn{sup 4+}. Meanwhile, few distortions of local atomic structures of Sr atoms occurred, and the average nearest neighboring distances of Sr-O and Sr-Mn are ∼2.13 Å and ∼2.95 Å, respectively. The average bonding lengths of the Ce-O and Ce-Mn increased because the ionic radius of substituted Ce ion with 12 coordination number is smaller than that of Sr ion, which leads the reduction of Mn ions and the distortion of local structure at the substituted A-site. Therefore, we reasoned that the distortion of the local atomic structure at Mn atoms in MnO{sub 6} and Ce atoms in A-site is one of the causes for interrupting oxygen ion transfers as a geometric factor, which results in an increase in the polarization resistance of SCM within the Ce composition range from 10 mol. % to 30 mol. %.« less

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O₂ and O Adsorption: A First-Principles Investigation.

PubMed

Chu, Minmin; Liu, Xin; Sui, Yanhui; Luo, Jie; Meng, Changgong

2015-10-27

Taking the adsorption of CO, NO, O₂ and O as probes, we investigated the electronic structure of transition metal atoms (TM, TM = Fe, Co, Ni, Cu and Zn) embedded in graphene by first-principles-based calculations. We showed that these TM atoms can be effectively stabilized on monovacancy defects on graphene by forming plausible interactions with the C atoms associated with dangling bonds. These interactions not only give rise to high energy barriers for the diffusion and aggregation of the embedded TM atoms to withstand the interference of reaction environments, but also shift the energy levels of TM-d states and regulate the reactivity of the embedded TM atoms. The adsorption of CO, NO, O₂ and O correlates well with the weight averaged energy level of TM-d states, showing the crucial role of interfacial TM-C interactions on manipulating the reactivity of embedded TM atoms. These findings pave the way for the developments of effective monodispersed atomic TM composites with high stability and desired performance for gas sensing and catalytic applications.

Local structure and oxide-ion conduction mechanism in apatite-type lanthanum silicates.

PubMed

Masson, Olivier; Berghout, Abid; Béchade, Emilie; Jouin, Jenny; Thomas, Philippe; Asaka, Toru; Fukuda, Koichiro

2017-01-01

The local structure of apatite-type lanthanum silicates of general formula La 9.33+x (SiO 4 ) 6 O 2+3x/2 has been investigated by combining the atomic pair distribution function (PDF) method, conventional X-ray and neutron powder diffraction (NPD) data and density functional theory (DFT) calculations. DFT was used to build structure models with stable positions of excess oxide ions within the conduction channel. Two stable interstitial positions were obtained in accordance with literature, the first one located at the very periphery of the conduction channel, neighbouring the SiO 4 tetrahedral units, and the second one closer to the channel axis. The corresponding PDFs and average structures were then calculated and tested against experimental PDFs obtained by X-ray total scattering and NPD Rietveld refinements results gathered from literature. It was shown that of the two stable interstitial positions obtained with DFT only the second one located within the channel is consistent with experimental data. This result consolidates one of the two main conduction mechanisms along the c-axis reported in the literature, namely the one involving cooperative movement of O4 and Oi ions.

Local structure and oxide-ion conduction mechanism in apatite-type lanthanum silicates

PubMed Central

Masson, Olivier; Berghout, Abid; Béchade, Emilie; Jouin, Jenny; Thomas, Philippe; Asaka, Toru; Fukuda, Koichiro

2017-01-01

Abstract The local structure of apatite-type lanthanum silicates of general formula La9.33+x(SiO4)6O2+3x/2 has been investigated by combining the atomic pair distribution function (PDF) method, conventional X-ray and neutron powder diffraction (NPD) data and density functional theory (DFT) calculations. DFT was used to build structure models with stable positions of excess oxide ions within the conduction channel. Two stable interstitial positions were obtained in accordance with literature, the first one located at the very periphery of the conduction channel, neighbouring the SiO4 tetrahedral units, and the second one closer to the channel axis. The corresponding PDFs and average structures were then calculated and tested against experimental PDFs obtained by X-ray total scattering and NPD Rietveld refinements results gathered from literature. It was shown that of the two stable interstitial positions obtained with DFT only the second one located within the channel is consistent with experimental data. This result consolidates one of the two main conduction mechanisms along the c-axis reported in the literature, namely the one involving cooperative movement of O4 and Oi ions. PMID:28970872

Local structure and oxide-ion conduction mechanism in apatite-type lanthanum silicates

NASA Astrophysics Data System (ADS)

Masson, Olivier; Berghout, Abid; Béchade, Emilie; Jouin, Jenny; Thomas, Philippe; Asaka, Toru; Fukuda, Koichiro

2017-12-01

The local structure of apatite-type lanthanum silicates of general formula La9.33+x(SiO4)6O2+3x/2 has been investigated by combining the atomic pair distribution function (PDF) method, conventional X-ray and neutron powder diffraction (NPD) data and density functional theory (DFT) calculations. DFT was used to build structure models with stable positions of excess oxide ions within the conduction channel. Two stable interstitial positions were obtained in accordance with literature, the first one located at the very periphery of the conduction channel, neighbouring the SiO4 tetrahedral units, and the second one closer to the channel axis. The corresponding PDFs and average structures were then calculated and tested against experimental PDFs obtained by X-ray total scattering and NPD Rietveld refinements results gathered from literature. It was shown that of the two stable interstitial positions obtained with DFT only the second one located within the channel is consistent with experimental data. This result consolidates one of the two main conduction mechanisms along the c-axis reported in the literature, namely the one involving cooperative movement of O4 and Oi ions.

Fullrmc, a rigid body Reverse Monte Carlo modeling package enabled with machine learning and artificial intelligence.

PubMed

Aoun, Bachir

2016-05-05

A new Reverse Monte Carlo (RMC) package "fullrmc" for atomic or rigid body and molecular, amorphous, or crystalline materials is presented. fullrmc main purpose is to provide a fully modular, fast and flexible software, thoroughly documented, complex molecules enabled, written in a modern programming language (python, cython, C and C++ when performance is needed) and complying to modern programming practices. fullrmc approach in solving an atomic or molecular structure is different from existing RMC algorithms and software. In a nutshell, traditional RMC methods and software randomly adjust atom positions until the whole system has the greatest consistency with a set of experimental data. In contrast, fullrmc applies smart moves endorsed with reinforcement machine learning to groups of atoms. While fullrmc allows running traditional RMC modeling, the uniqueness of this approach resides in its ability to customize grouping atoms in any convenient way with no additional programming efforts and to apply smart and more physically meaningful moves to the defined groups of atoms. In addition, fullrmc provides a unique way with almost no additional computational cost to recur a group's selection, allowing the system to go out of local minimas by refining a group's position or exploring through and beyond not allowed positions and energy barriers the unrestricted three dimensional space around a group. © 2016 Wiley Periodicals, Inc.

Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence

DOE PAGES

Aoun, Bachir

2016-01-22

Here, a new Reverse Monte Carlo (RMC) package ‘fullrmc’ for atomic or rigid body and molecular, amorphous or crystalline materials is presented. fullrmc main purpose is to provide a fully modular, fast and flexible software, thoroughly documented, complex molecules enabled, written in a modern programming language (python, cython ,C and C++ when performance is needed) and complying to modern programming practices. fullrmc approach in solving an atomic or molecular structure is different from existing RMC algorithms and software. In a nutshell, traditional RMC methods and software randomly adjust atom positions until the whole system has the greatest consistency with amore » set of experimental data. In contrast, fullrmc applies smart moves endorsed with reinforcement machine learning to groups of atoms. While fullrmc allows running traditional RMC modelling, the uniqueness of this approach resides in its ability to customize grouping atoms in any convenient way with no additional programming efforts and to apply smart and more physically meaningful moves to the defined groups of atoms. Also fullrmc provides a unique way with almost no additional computational cost to recur a group’s selection, allowing the system to go out of local minimas by refining a group’s position or exploring through and beyond not allowed positions and energy barriers the unrestricted three dimensional space around a group.« less

Fullrmc, a rigid body reverse monte carlo modeling package enabled with machine learning and artificial intelligence

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

Aoun, Bachir

Here, a new Reverse Monte Carlo (RMC) package ‘fullrmc’ for atomic or rigid body and molecular, amorphous or crystalline materials is presented. fullrmc main purpose is to provide a fully modular, fast and flexible software, thoroughly documented, complex molecules enabled, written in a modern programming language (python, cython ,C and C++ when performance is needed) and complying to modern programming practices. fullrmc approach in solving an atomic or molecular structure is different from existing RMC algorithms and software. In a nutshell, traditional RMC methods and software randomly adjust atom positions until the whole system has the greatest consistency with amore » set of experimental data. In contrast, fullrmc applies smart moves endorsed with reinforcement machine learning to groups of atoms. While fullrmc allows running traditional RMC modelling, the uniqueness of this approach resides in its ability to customize grouping atoms in any convenient way with no additional programming efforts and to apply smart and more physically meaningful moves to the defined groups of atoms. Also fullrmc provides a unique way with almost no additional computational cost to recur a group’s selection, allowing the system to go out of local minimas by refining a group’s position or exploring through and beyond not allowed positions and energy barriers the unrestricted three dimensional space around a group.« less

Elemental and Isotopic Tomography at Single-Atom-Scale in 4.0 and 2.4 Ga Zircons

NASA Astrophysics Data System (ADS)

Valley, J. W.; Reinhard, D. A.; Snoeyenbos, D.; Lawrence, D.; Martin, I.; Kelly, T. F.; Ushikubo, T.; Strickland, A.; Cavosie, A. J.

2012-12-01

Atom probe tomography can determine identity (mass/charge ratio) and 3-D position of individual atoms in minerals such as zircon. These data provide unique information for understanding the thermal history and mechanisms of mineral reaction and exchange, including radiation damage. Nine needle-shaped specimens ~100 nm in diameter (at the apex) were sampled from 2 zircons by FIB and analyzed with a local-electrode atom probe (LEAP), CAMECA LEAP 4000X HR. The LEAP uses pulsed-laser heating to field evaporate the tip of a zircon needle and accelerates the ions into a position-sensitive TOF-MS. With due care for complex isobaric interferences (molecules, multiple ionizations) and background correction, it is possible to individually identify up to 10E8 atoms/needle (36% detection efficiency) by mass/charge (MRP ~ 1000@ m/n=16Da) and position (X-Y-Z coordinates on 0.2 nm scale) (Kelly & Larson 2012). The 3-D distribution of Pb and Y differ at atom-scale in the 2 zircons. Zircon #1 (4007 Ma, Jack Hills, W. Australia, Cavosie 2005, Ushikubo et al. 2008, Bouvier et al. 2011) is homogeneous in Pb and Y. In contrast, incompatible elements, including Pb and Y, are concentrated in equant 5-10 nm dia. domains, spaced ~50 nm apart in zircon #2 (2438 Ma, Albion-Raft R-Grouse Ck core complex, Utah, Strickland et al. 2011). U is homogeneously distributed in both zircons. The analyzed domains suffered 4-8 x 10E15 α-decay events/mg due to U and Th decay and yet both zircons yield >97% concordant U-Pb ages by SIMS, suggesting annealing of radiation damage during the life of the zircons. The 207-Pb/206-Pb ratios for these nm-scale domains, as measured by LEAP, average 0.17 for the 2.4 Ga Zrc2 (3 needles) and 0.43 for the 4.0 Ga Zrc1 (5 needles). These ratios are less precise (±40% 2σ) due to ultra-small sample size, but are in excellent agreement with values measured by SIMS, 0.1684 and 0.4269, respectively. Thus Pb in both zircons is radiogenic. The Pb-Y-rich domains and lack of correlation with U in Zrc2 is best explained by diffusion of Pb and other incompatible elements (Y, REEs) into 5-10 nm domains that were damaged by α-recoil and may have been metamict as the result of single U- or Th-decay chains. Diffusion distances of ~20 nm for these elements in crystalline zircon require temperatures above 700 C for ~10 myrs (Cherniak 2010). This is consistent with the known history of Zrc2, as a xenocrystic 2.4 Ga zircon in a 29 Ma granodiorite phase of a long-lived, extension-related plutonic suite that experienced high-grade regional metamorphism. In contrast, the absence of enriched domains in Zrc1 suggests that this zircon did not experience similar high-grade metamorphism before or after its deposition within the ~3 Ga Jack Hills metaconglomerate.

A novel high capacity positive electrode material with tunnel-type structure for aqueous sodium-ion batteries

DOE PAGES

Wang, Yuesheng; Mu, Linqin; Liu, Jue; ...

2015-08-06

In this study, aqueous sodium-ion batteries have shown desired properties of high safety characteristics and low-cost for large-scale energy storage applications such as smart grid, because of the abundant sodium resources as well as the inherently safer aqueous electrolytes. Among various Na insertion electrode materials, tunnel-type Na 0.44MnO 2 has been widely investigated as a positive electrode for aqueous sodium-ion batteries. However, the low achievable capacity hinders its practical applications. Here we report a novel sodium rich tunnel-type positive material with a nominal composition of Na 0.66[Mn 0.66Ti 0.34]O 2. The tunnel-type structure of Na 0.44MnO 2 obtained for thismore » compound was confirmed by XRD and atomic-scale STEM/EELS. When cycled as positive electrode in full cells using NaTi 2(PO 4) 3/C as negative electrode in 1M Na 2SO 4 aqueous electrolyte, this material shows the highest capacity of 76 mAh g -1 among the Na insertion oxides with an average operating voltage of 1.2 V at a current rate of 2C. These results demonstrate that Na 0.66[Mn 0.66Ti 0.34]O 2 is a promising positive electrode material for rechargeable aqueous sodium-ion batteries.« less

Evidence for a novel chemisorption bond: Formate (HCO/sub 2/) on Cu(100)

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

Stoehr, J.; Outka, D.A.; Madix, R.J.

1985-03-25

Surface extended-x-ray-absorption fine-structure measurements reveal that formate (HCO/sub 2/) groups on Cu(100) chemisorb via the two oxygen atoms in adjacent fourfold hollow sites with an average O-Cu nearest-neighbor bond length of 2.38 +- 0.03 A. This distance is sig- nificantly (approx.0.4 A) longer than typical O-Cu bonds in bulk compounds and all known surface complexes. The unusually large O-Cu distance is attributed to a steric effect involving the C atom in HCO/sub 2/ and the nearest-neighbor Cu surface atoms.

Highly Conductive One-Dimensional Manganese Oxide Wires by Coating with Graphene Oxides

NASA Astrophysics Data System (ADS)

Tojo, Tomohiro; Shinohara, Masaki; Fujisawa, Kazunori; Muramatsu, Hiroyuki; Hayashi, Takuya; Ahm Kim, Yoong; Endo, Morinobu

2012-10-01

Through coating with graphene oxides, we have developed a chemical route to the bulk production of long, thin manganese oxide (MnO2) nanowires that have high electrical conductivity. The average diameter of these hybrid nanowires is about 25 nm, and their average length is about 800 nm. The high electrical conductivity of these nanowires (ca. 189.51+/-4.51 µS) is ascribed to the homogeneous coating with conductive graphene oxides as well as the presence of non-bonding manganese atoms. The growth mechanism of the nanowires is theoretically supported by the initiation of morphological conversion from graphene oxide to wrapped structures through the formation of covalent bonds between manganese and oxygen atoms at the graphene oxide edge.

Mass energy-absorption coefficients and average atomic energy-absorption cross-sections for amino acids in the energy range 0.122-1.330 MeV

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

More, Chaitali V., E-mail: chaitalimore89@gmail.com; Lokhande, Rajkumar M.; Pawar, Pravina P., E-mail: pravinapawar4@gmail.com

Mass attenuation coefficients of amino acids such as n-acetyl-l-tryptophan, n-acetyl-l-tyrosine and d-tryptophan were measured in the energy range 0.122-1.330 MeV. NaI (Tl) scintillation detection system was used to detect gamma rays with a resolution of 8.2% at 0.662 MeV. The measured attenuation coefficient values were then used to determine the mass energy-absorption coefficients (σ{sub a,en}) and average atomic energy-absorption cross sections (μ{sub en}/ρ) of the amino acids. Theoretical values were calculated based on XCOM data. Theoretical and experimental values are found to be in good agreement.

Atomic-scale phase composition through multivariate statistical analysis of atom probe tomography data.

PubMed

Keenan, Michael R; Smentkowski, Vincent S; Ulfig, Robert M; Oltman, Edward; Larson, David J; Kelly, Thomas F

2011-06-01

We demonstrate for the first time that multivariate statistical analysis techniques can be applied to atom probe tomography data to estimate the chemical composition of a sample at the full spatial resolution of the atom probe in three dimensions. Whereas the raw atom probe data provide the specific identity of an atom at a precise location, the multivariate results can be interpreted in terms of the probabilities that an atom representing a particular chemical phase is situated there. When aggregated to the size scale of a single atom (∼0.2 nm), atom probe spectral-image datasets are huge and extremely sparse. In fact, the average spectrum will have somewhat less than one total count per spectrum due to imperfect detection efficiency. These conditions, under which the variance in the data is completely dominated by counting noise, test the limits of multivariate analysis, and an extensive discussion of how to extract the chemical information is presented. Efficient numerical approaches to performing principal component analysis (PCA) on these datasets, which may number hundreds of millions of individual spectra, are put forward, and it is shown that PCA can be computed in a few seconds on a typical laptop computer.

Structural investigations in helium charged titanium films using grazing incidence XRD and EXAFS spectroscopy

NASA Astrophysics Data System (ADS)

Wan, Chubin; Zhou, Xiaosong; Wang, Yuting; Li, Shina; Ju, Xin; Peng, Shuming

2014-01-01

The crystal structure and local atomic arrangements surrounding Ti atoms were determined for He-charged hexagonal close-packed (hcp) Ti films and measured at glancing angles by synchrotron radiation X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy, respectively. The charged specimens were prepared by direct current magnetron sputtering with a He/Ar mixture. He atoms with a relatively medium concentration (He/Ti atomic ratio as high as 17 at.%) were incorporated evenly in the deposited films. XRD results showed the changes in the peak intensities in Ti films with different He contents. EXAFS Fourier Transform analysis indicated that the average Ti-Ti distance decreased significantly, and proved the existence of phase transition.

40 CFR 766.27 - Congeners and LOQs for which quantitation is required.

Code of Federal Regulations, 2014 CFR

2014-07-01

... substances containing predominantly chlorine atoms, only congeners totally chlorinated at the numbered positions need be quantified; for chemical substances containing predominantly bromine atoms, only congeners...

40 CFR 766.27 - Congeners and LOQs for which quantitation is required.

Code of Federal Regulations, 2011 CFR

2011-07-01

... substances containing predominantly chlorine atoms, only congeners totally chlorinated at the numbered positions need be quantified; for chemical substances containing predominantly bromine atoms, only congeners...

40 CFR 766.27 - Congeners and LOQs for which quantitation is required.

Code of Federal Regulations, 2013 CFR

2013-07-01

... substances containing predominantly chlorine atoms, only congeners totally chlorinated at the numbered positions need be quantified; for chemical substances containing predominantly bromine atoms, only congeners...

40 CFR 766.27 - Congeners and LOQs for which quantitation is required.

Code of Federal Regulations, 2012 CFR

2012-07-01

... substances containing predominantly chlorine atoms, only congeners totally chlorinated at the numbered positions need be quantified; for chemical substances containing predominantly bromine atoms, only congeners...

40 CFR 766.27 - Congeners and LOQs for which quantitation is required.

Code of Federal Regulations, 2010 CFR

2010-07-01

... substances containing predominantly chlorine atoms, only congeners totally chlorinated at the numbered positions need be quantified; for chemical substances containing predominantly bromine atoms, only congeners...

Precise determination of cosmogenic Ne in CREU-1 quartz standard, using the Helix-MC Plus mass spectrometer

NASA Astrophysics Data System (ADS)

Hamilton, D.; Honda, M.; Zhang, X.; Phillips, D.; Matchan, E.

2017-12-01

The Helix-MC Plus multi-collector noble gas mass spectrometer at the Australian National University is uniquely equipped with three high mass resolution collectors on H2, Axial and L2 positions. Their mass resolution and mass resolving power are as high as 1,800 and 8,000, respectively. The Helix-MC Plus can totally separate 20Ne+ from 40Ar++ isobaric interference and also partially separate 21Ne+ from 20NeH+ and 22Ne+ from 12C16O2++. By adjusting collector positions, we are able to measure interference-free Ne isotope intensities and have re-determined the 21Ne abundance in air [1]. Analyses by Honda et al. [1] demonstrated that 20Ne1H contributes approximately 2% to previously determined atmospheric 21Ne values [2], and a new atmospheric 21Ne/20Ne ratio of 0.002906 was calculated. Using the Helix-MC Plus mass spectrometer, we measured Ne abundances in the CREU-1 quartz standard [3] and determined cosmogenic concentrations by subtraction of atmospheric Ne with the new atmospheric 21Ne/20Ne value. The average concentration of cosmogenic 21Ne determined from four repeated analyses is 338 ± 12 × 106 atom/g (2σ). This compares with the average concentration of 348 ± 10 × 106 atom/g (2σ) from 45 analyses determined by several laboratories [3], where Ne isotope analyses were undertaken by conventional low resolution mass spectrometers and atmospheric Ne was subtracted using the conventional atmospheric 21Ne/20Ne [2]. On this basis, for a sample with abundant cosmogenic Ne, like CREU-1 quartz, previously measured by low mass resolution mass spectrometers are likely valid and their geological implications are unaffected. However, for low 21Ne concentration samples, combining new generation of mass spectrometers as well as the new atmospheric ratio may have significance for cosmogenic 21Ne surface exposure dating. References: [1] Honda M., et. al., International Journal of Mass Spectrometry, 387, 1 (2015). [2] Eberhardt P., et. al., Zeitschrift fur Naturforschung, 20a, 623 (1965). [3] Vermeesch P., et. al., Quaternary Geochronology, 26, 20 (2015).

Polycyclic Aromatic Hydrocarbon Far-infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Boersma, C.; Bauschlicher, C. W., Jr.; Ricca, A.; Mattioda, A. L.; Peeters, E.; Tielens, A. G. G. M.; Allamandola, L. J.

2011-03-01

The far-IR characteristics of astrophysically relevant polycyclic aromatic hydrocarbons (PAHs) averaging in size around 100 carbon atoms have been studied using the theoretical spectra in the NASA Ames PAH IR Spectroscopic Database. These spectra were calculated using density functional theory. Selections of PAH species are made, grouped together by common characteristics or trends, such as size, shape, charge, and composition, and their far-IR spectra compared. The out-of-plane modes involving the entire molecule are explored in detail, astronomical relevance is assessed, and an observing strategy is discussed. It is shown that PAHs produce richer far-IR spectra with increasing size. PAHs also produce richer far-IR spectra with increasing number of irregularities. However, series of irregular-shaped PAHs with the same compact core have common "Jumping-Jack" modes that "pile up" at specific frequencies in their average spectrum. For the PAHs studied here, around 100 carbon atoms in size, this band falls near 50 μm. PAH charge and nitrogen inclusion affect band intensities but have little effect on far-IR band positions. Detailed analysis of the two-dimensional, out-of-plane bending "drumhead" modes in the coronene and pyrene "families" and the one-dimensional, out-of-plane bending "bar" modes in the acene "family" show that these molecular vibrations can be treated as classical vibrating sheets and bars of graphene, respectively. The analysis also shows that the peak position of these modes is very sensitive to the area of the emitting PAH and does not depend on the particular geometry. Thus, these longest wavelength PAH bands could provide a unique handle on the size of the largest species in the interstellar PAH family. However, these bands are weak. Observing highly excited regions showing the mid-IR bands in which the emission from classical dust peaks at short wavelengths offers the best chance of detecting PAH emission in the far-IR. For these regions sensitivity is not an issue, spectral contrast is maximized and the PAH population is only comprised of highly stable, compact symmetric PAHs, such as the members of the pyrene and coronene "families" discussed in detail here.

Symmetry analysis of the behavior of the family R6M23 compounds upon hydrogenation

NASA Astrophysics Data System (ADS)

Kuna, Agnieszka; Sikora, Wiesława

2011-06-01

Symmetry analysis was applied in this work to discuss the behavior of the family R6M23 compounds upon hydrogenation (deuteration), where different structural transformations and magnetic properties, depending on the type of R and M atoms and hydrogen (deuterium) concentrations, have been found. The crystallographic structure of these compounds is described by the Fm3m space group and contain 116 atoms per unit cell occupying the positions 24e(R), 4b, 24d, 32f1 and 32f2(M). Additionally in the elementary cell, there could be up to 100 atoms of hydrogen (or deuterium) occupying the interstitial positions 4a, 32f3, 96j1 and 96k1. The symmetry analysis in the frame of the theory of space groups and their representation gives the opportunity to find all possible transformations from high symmetry parent structure to the structures with symmetry belonging to one of its subgroups. For a given transformation it indicates possible displacements of atoms from initial positions in the parent structure, ordering of hydrogen over interstitial sites and also ordering of magnetic moments, described by the smallest possible number of free parameters. The analysis was carried out by means of the MODY computer program for vectors k = (0; 0; 0) and k = (0; 0; 1) describing the changes of translational symmetry and all positions occupied by the R, M and D atoms.

Nonequilibrium forces between atoms and dielectrics mediated by a quantum field

NASA Astrophysics Data System (ADS)

Behunin, Ryan O.; Hu, Bei-Lok

2011-07-01

In this paper we give a first principles microphysics derivation of the nonequilibrium forces between an atom, treated as a three-dimensional harmonic oscillator, and a bulk dielectric medium modeled as a continuous lattice of oscillators coupled to a reservoir. We assume no direct interaction between the atom and the medium but there exist mutual influences transmitted via a common electromagnetic field. By employing concepts and techniques of open quantum systems we introduce coarse-graining to the physical variables—the medium, the quantum field, and the atom’s internal degrees of freedom, in that order—to extract their averaged effects from the lowest tier progressively to the top tier. The first tier of coarse-graining provides the averaged effect of the medium upon the field, quantified by a complex permittivity (in the frequency domain) describing the response of the dielectric to the field in addition to its back action on the field through a stochastic forcing term. The last tier of coarse-graining over the atom’s internal degrees of freedom results in an equation of motion for the atom’s center of mass from which we can derive the force on the atom. Our nonequilibrium formulation provides a fully dynamical description of the atom’s motion including back-action effects from all other relevant variables concerned. In the long-time limit we recover the known results for the atom-dielectric force when the combined system is in equilibrium or in a nonequilibrium stationary state.

Factors determining the average atomic volumes in intermetallic compounds.

PubMed

Pauling, L

1987-07-01

In formation of an intermetallic compound from the elementary metals there is usually a contraction in volume. Electron transfer leading to the charge states M(+) and M(-) with increase in valence and decrease in volume explains the more than 2-fold range in contraction for different compounds in the same binary system. In a more thorough analysis, the better packing of atoms of different sizes also needs to be considered.

Modification of structural and magnetic properties of soft magnetic multi-component metallic glass by 80 MeV 16O6+ ion irradiation

NASA Astrophysics Data System (ADS)

Kane, S. N.; Shah, M.; Satalkar, M.; Gehlot, K.; Kulriya, P. K.; Avasthi, D. K.; Sinha, A. K.; Modak, S. S.; Ghodke, N. L.; Reddy, V. R.; Varga, L. K.

2016-07-01

Effect of 80 MeV 16O6+ ion irradiation in amorphous Fe77P8Si3C5Al2Ga1B4 alloy is reported. Electronic energy loss induced modifications in the structural and, magnetic properties were monitored by synchrotron X-ray diffraction (SXRD), Mössbauer and, magnetic measurements. Broad amorphous hump seen in SXRD patterns reveals the amorphous nature of the studied specimens. Mössbauer measurements suggest that: (a) alignment of atomic spins within ribbon plane, (b) changes in average hyperfine field suggests radiation-induced decrease in the inter atomic distance around Mössbauer (Fe) atom, (c) hyperfine field distribution confirms the presence of non-magnetic elements (e.g. - B, P, C) in the first near-neighbor shell of the Fe atom, thus reducing its magnetic moment, and (d) changes in isomer shift suggests variation in average number of the metalloid near neighbors and their distances. Minor changes in soft magnetic behavior - watt loss and, coercivity after an irradiation dose of 2 × 1013 ions/cm2 suggests prospective application of Fe77P8Si3C5Al2Ga1B4 alloy as core material in accelerators (radio frequency cavities).

Structural investigations in helium implanted cubic zirconia using grazing incidence XRD and EXAFS spectroscopy

NASA Astrophysics Data System (ADS)

Kuri, G.; Degueldre, C.; Bertsch, J.; Döbeli, M.

2010-06-01

The crystal structure and local atom arrangements surrounding Zr atoms were determined for a helium implanted cubic stabilized zirconia (CSZ) using X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) spectroscopy, respectively, measured at glancing angles. The implanted specimen was prepared at a helium fluence of 2 × 10 16 cm -2 using He + beams at two energies (2.54 and 2.74 MeV) passing through a 8.0 μm Al absorber foil. XRD results identified the formation of a new rhombohedral phase in the helium embedded layer, attributed to internal stress as a result of expansion of the CSZ-lattice. Zr K-edge EXAFS data suggested loss of crystallinity in the implanted lattice and disorder of the Zr atoms environment. EXAFS Fourier transforms analysis showed that the average first-shell radius of the Zr sbnd O pair in the implanted sample was slightly larger than that of the CSZ standard. Common general disorder features were explained by rhombohedral type short-range ordered clusters. The average structural parameters estimated from the EXAFS data of unimplanted and implanted CSZ are compared and discussed. Potential of EXAFS as a local probe of atomic-scale structural modifications induced by helium implantation in CSZ is demonstrated.

Complexation of Uranium by Cells and S-Layer Sheets of Bacillus sphaericus JG-A12

PubMed Central

Merroun, Mohamed L.; Raff, Johannes; Rossberg, André; Hennig, Christoph; Reich, Tobias; Selenska-Pobell, Sonja

2005-01-01

Bacillus sphaericus JG-A12 is a natural isolate recovered from a uranium mining waste pile near the town of Johanngeorgenstadt in Saxony, Germany. The cells of this strain are enveloped by a highly ordered crystalline proteinaceous surface layer (S-layer) possessing an ability to bind uranium and other heavy metals. Purified and recrystallized S-layer proteins were shown to be phosphorylated by phosphoprotein-specific staining, inductive coupled plasma mass spectrometry analysis, and a colorimetric method. We used extended X-ray absorption fine-structure (EXAFS) spectroscopy to determine the structural parameters of the uranium complexes formed by purified and recrystallized S-layer sheets of B. sphaericus JG-A12. In addition, we investigated the complexation of uranium by the vegetative bacterial cells. The EXAFS analysis demonstrated that in all samples studied, the U(VI) is coordinated to carboxyl groups in a bidentate fashion with an average distance between the U atom and the C atom of 2.88 ± 0.02 Å and to phosphate groups in a monodentate fashion with an average distance between the U atom and the P atom of 3.62 ± 0.02 Å. Transmission electron microscopy showed that the uranium accumulated by the cells of this strain is located in dense deposits at the cell surface. PMID:16151146

DARPA looks beyond GPS for positioning, navigating, and timing

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

Kramer, David

Cold-atom interferometry, microelectromechanical systems, signals of opportunity, and atomic clocks are some of the technologies the defense agency is pursuing to provide precise navigation when GPS is unavailable.

VizieR Online Data Catalog: H2, D2, and HD c3Πu;

NASA Astrophysics Data System (ADS)

Liu, X.; Shemansky, D. E.; Yoshii, J.; Liu, M. J.; Johnson, P. V.; Malone, C. P.; Khakoo, M. A.

2017-11-01

The c3{Pi}u state of the hydrogen molecule has the triplet-state excitation cross-section, and plays an important role in the heating of the upper thermospheres of outer planets by electron excitation. Precise energies of the H2, D2, and HD c3{Pi}u-(v,N) levels are calculated from highly accurate ab initio potential energy curves that include relativistic, radiative, and empirical non-adiabatic corrections. The emission yields are determined from predissociation rates and refined radiative transition probabilities. The excitation function and excitation cross-section of the c3{Pi}u state are extracted from previous theoretical calculations and experimental measurements. The emission cross-section is determined from the calculated emission yield and the extracted excitation cross-section. The kinetic energy (Ek) distributions of H atoms produced via the predissociation of the c3{Pi}u state, the c3{Pi}u--b3{Sigma}u+ dissociative emission by the magnetic dipole and electric quadrupole, and the c3{Pi}u-a3{Sigma}g+-b3{Sigma}u+ cascade dissociative emission by the electric dipole are obtained. The predissociation of the c3{Pi}u+ and c3{Pi}u- states both produce H(1s) atoms with an average Ek of ~4.1eV/atom, while the c3{Pi}u--b3{Sigma}u+ dissociative emissions by the magnetic dipole and electric quadrupole give an average Ek of ~1.0 and ~0.8eV/atom, respectively. The c3{Pi}u-a3{Sigma}g+-b3{Sigma}u+ cascade and dissociative emission gives an average Ek of ~1.3 eV/atom. On average, each H2 excited to the c3{Pi}u state in an H2-dominated atmosphere deposits ~7.1eV into the atmosphere while each H2 directly excited to the a3{Sigma}g+ and d3{Pi}u states contribute ~2.3 and ~3.3eV, respectively, to the atmosphere. The spectral distribution of the calculated continuum emission arising from the X1{Sigma}g+-c3{Pi}u excitation is significantly different from that of direct a3{Sigma}g+ or d3{Pi}u excitations. (5 data files).

Computer Simulations: A Tool to Predict Experimental Parameters with Cold Atoms

DTIC Science & Technology

2013-04-01

Department of the Army position unless so designated by other authorized documents. Citation of manufacturer’s or trade names does not constitute an...specifically designed to work with cold atom systems and atom chips, and is already able to compute their key properties. We simulate our experimental...also allows one to choose different physics and define the interdependencies between them. It is not specifically designed for cold atom systems or

Average structure and M2 site configurations in C2/c clinopyroxenes along the Di-En join

NASA Astrophysics Data System (ADS)

Tribaudino, M.; Benna, P.; Bruno, E.

1989-12-01

In order to clarify the structural configurations observed in Diss in the Ca-rich region of the Di-En join (in which TEM observations show neither exsolution microstructures nor evidence of spinodal decomposition) single crystals large enough for X-ray diffraction analyses, with composition (Ca0.66Mg0.34)MgSi2O6, have been equilibrated close to the solvus at T=1350° C for 317 h, and quenched at room temperature. The refinement in C2/c space group shows that in the M2 site Ca and Mg are fully ‘ordered’ in two split positions (M2occ: 0.66 Ca; M2'occ: 0.34 Mg). Since the average structure shows a relevant elongation of anisotropic thermal ellipsoids of the O2 and O3 oxygen atoms, the refinement has been carried out according to a split model for O2 and O3 atoms: Ca appears 8-coordinated (as in diopside) and Mg shows a sixfold coordination similar to that of high-pigeonite. This coordination for Mg is significantly different from the fourfold coordination (Zn-like in Zn-cpx) proposed previously and it is a more probable coordination for Mg from a crystalchemical point of view. The same results were obtained refining a Di80En20 cpx, equilibrated at T=1230° C, according to the same O-split model. The data support the coexistence of a Di-like configuration for Ca and of a highPig-like configuration for Mg away from the solvus also. At T very near to T solidus the different configurations, observed at room temperature in the quenched samples, should converge and Ca and Mg should retain a single disordered configuration in the M2 site.

Relationship between molecular connectivity and carcinogenic activity: a confirmation with a new software program based on graph theory.

PubMed Central

Malacarne, D; Pesenti, R; Paolucci, M; Parodi, S

1993-01-01

For a database of 826 chemicals tested for carcinogenicity, we fragmented the structural formula of the chemicals into all possible contiguous-atom fragments with size between two and eight (nonhydrogen) atoms. The fragmentation was obtained using a new software program based on graph theory. We used 80% of the chemicals as a training set and 20% as a test set. The two sets were obtained by random sorting. From the training sets, an average (8 computer runs with independently sorted chemicals) of 315 different fragments were significantly (p < 0.125) associated with carcinogenicity or lack thereof. Even using this relatively low level of statistical significance, 23% of the molecules of the test sets lacked significant fragments. For 77% of the molecules of the test sets, we used the presence of significant fragments to predict carcinogenicity. The average level of accuracy of the predictions in the test sets was 67.5%. Chemicals containing only positive fragments were predicted with an accuracy of 78.7%. The level of accuracy was around 60% for chemicals characterized by contradictory fragments or only negative fragments. In a parallel manner, we performed eight paired runs in which carcinogenicity was attributed randomly to the molecules of the training sets. The fragments generated by these pseudo-training sets were devoid of any predictivity in the corresponding test sets. Using an independent software program, we confirmed (for the complex biological endpoint of carcinogenicity) the validity of a structure-activity relationship approach of the type proposed by Klopman and Rosenkranz with their CASE program. Images Figure 1. Figure 2. Figure 3. Figure 4. Figure 5. Figure 6. PMID:8275991

Geodetic positioning using a global positioning system of satellites

NASA Technical Reports Server (NTRS)

Fell, P. J.

1980-01-01

Geodetic positioning using range, integrated Doppler, and interferometric observations from a constellation of twenty-four Global Positioning System satellites is analyzed. A summary of the proposals for geodetic positioning and baseline determination is given which includes a description of measurement techniques and comments on rank deficiency and error sources. An analysis of variance comparison of range, Doppler, and interferometric time delay to determine their relative geometric strength for baseline determination is included. An analytic examination to the effect of a priori constraints on positioning using simultaneous observations from two stations is presented. Dynamic point positioning and baseline determination using range and Doppler is examined in detail. Models for the error sources influencing dynamic positioning are developed. Included is a discussion of atomic clock stability, and range and Doppler observation error statistics based on random correlated atomic clock error are derived.

Atomic oxygen reactor having at least one sidearm conduit

NASA Technical Reports Server (NTRS)

Koontz, Steven L. (Inventor)

1994-01-01

An apparatus for treating a microporous structure with atomic oxygen is presented. The apparatus includes a main gas chamber for flowing gas in an axial direction and a source of gas, containing atomic oxygen, connected for introducing the gas into the main gas chamber. The apparatus employs at least one side arm extending from the main atomic oxygen-containing chamber. The side arm has characteristic relaxation times such that a uniform atomic oxygen dose rate is delivered to a specimen positioned transversely in the side arm spaced from the main gas chamber.

Electric field imaging of single atoms

PubMed Central

Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

2017-01-01

In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

Observation of the Borromean Three-Body Förster Resonances for Three Interacting Rb Rydberg Atoms.

PubMed

Tretyakov, D B; Beterov, I I; Yakshina, E A; Entin, V M; Ryabtsev, I I; Cheinet, P; Pillet, P

2017-10-27

Three-body Förster resonances at long-range interactions of Rydberg atoms were first predicted and observed in Cs Rydberg atoms by Faoro et al. [Nat. Commun. 6, 8173 (2015)NCAOBW2041-172310.1038/ncomms9173]. In these resonances, one of the atoms carries away an energy excess preventing the two-body resonance, leading thus to a Borromean type of Förster energy transfer. But they were in fact observed as the average signal for the large number of atoms N≫1. In this Letter, we report on the first experimental observation of the three-body Förster resonances 3×nP_{3/2}(|M|)→nS_{1/2}+(n+1)S_{1/2}+nP_{3/2}(|M^{*}|) in a few Rb Rydberg atoms with n=36, 37. We have found here clear evidence that there is no signature of the three-body Förster resonance for exactly two interacting Rydberg atoms, while it is present for N=3-5 atoms. This demonstrates the assumption that three-body resonances can generalize to any Rydberg atom. As such resonance represents an effective three-body operator, it can be used to directly control the three-body interactions in quantum simulations and quantum information processing with Rydberg atoms.

Observation of the Borromean Three-Body Förster Resonances for Three Interacting Rb Rydberg Atoms

NASA Astrophysics Data System (ADS)

Tretyakov, D. B.; Beterov, I. I.; Yakshina, E. A.; Entin, V. M.; Ryabtsev, I. I.; Cheinet, P.; Pillet, P.

2017-10-01

Three-body Förster resonances at long-range interactions of Rydberg atoms were first predicted and observed in Cs Rydberg atoms by Faoro et al. [Nat. Commun. 6, 8173 (2015), 10.1038/ncomms9173]. In these resonances, one of the atoms carries away an energy excess preventing the two-body resonance, leading thus to a Borromean type of Förster energy transfer. But they were in fact observed as the average signal for the large number of atoms N ≫1 . In this Letter, we report on the first experimental observation of the three-body Förster resonances 3 ×n P3 /2(|M |)→n S1 /2+(n +1 )S1 /2+n P3 /2(|M*|) in a few Rb Rydberg atoms with n =36 , 37. We have found here clear evidence that there is no signature of the three-body Förster resonance for exactly two interacting Rydberg atoms, while it is present for N =3 - 5 atoms. This demonstrates the assumption that three-body resonances can generalize to any Rydberg atom. As such resonance represents an effective three-body operator, it can be used to directly control the three-body interactions in quantum simulations and quantum information processing with Rydberg atoms.

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

PubMed

Udier-Blagović, Marina; Morales De Tirado, Patricia; Pearlman, Shoshannah A; Jorgensen, William L

2004-08-01

Absolute free energies of hydration (DeltaGhyd) have been computed for 25 diverse organic molecules using partial atomic charges derived from AM1 and PM3 wave functions via the CM1 and CM3 procedures of Cramer, Truhlar, and coworkers. Comparisons are made with results using charges fit to the electrostatic potential surface (EPS) from ab initio 6-31G* wave functions and from the OPLS-AA force field. OPLS Lennard-Jones parameters for the organic molecules were used together with the TIP4P water model in Monte Carlo simulations with free energy perturbation theory. Absolute free energies of hydration were computed for OPLS united-atom and all-atom methane by annihilating the solutes in water and in the gas phase, and absolute DeltaGhyd values for all other molecules were computed via transformation to one of these references. Optimal charge scaling factors were determined by minimizing the unsigned average error between experimental and calculated hydration free energies. The PM3-based charge models do not lead to lower average errors than obtained with the EPS charges for the subset of 13 molecules in the original study. However, improvement is obtained by scaling the CM1A partial charges by 1.14 and the CM3A charges by 1.15, which leads to average errors of 1.0 and 1.1 kcal/mol for the full set of 25 molecules. The scaled CM1A charges also yield the best results for the hydration of amides including the E/Z free-energy difference for N-methylacetamide in water. Copyright 2004 Wiley Periodicals, Inc.

The life of a meander bend: Connecting shape and dynamics via analysis of a numerical model

NASA Astrophysics Data System (ADS)

Schwenk, Jon; Lanzoni, Stefano; Foufoula-Georgiou, Efi

2015-04-01

Analysis of bend-scale meandering river dynamics is a problem of theoretical and practical interest. This work introduces a method for extracting and analyzing the history of individual meander bends from inception until cutoff (called "atoms") by tracking backward through time the set of two cutoff nodes in numerical meander migration models. Application of this method to a simplified yet physically based model provides access to previously unavailable bend-scale meander dynamics over long times and at high temporal resolutions. We find that before cutoffs, the intrinsic model dynamics invariably simulate a prototypical cutoff atom shape we dub simple. Once perturbations from cutoffs occur, two other archetypal cutoff planform shapes emerge called long and round that are distinguished by a stretching along their long and perpendicular axes, respectively. Three measures of meander migration—growth rate, average migration rate, and centroid migration rate—are introduced to capture the dynamic lives of individual bends and reveal that similar cutoff atom geometries share similar dynamic histories. Specifically, through the lens of the three shape types, simples are seen to have the highest growth and average migration rates, followed by rounds, and finally longs. Using the maximum average migration rate as a metric describing an atom's dynamic past, we show a strong connection between it and two metrics of cutoff geometry. This result suggests both that early formative dynamics may be inferred from static cutoff planforms and that there exists a critical period early in a meander bend's life when its dynamic trajectory is most sensitive to cutoff perturbations. An example of how these results could be applied to Mississippi River oxbow lakes with unknown historic dynamics is shown. The results characterize the underlying model and provide a framework for comparisons against more complex models and observed dynamics.

Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems.

PubMed

Oziminski, Wojciech P; Krygowski, Tadeusz M

2011-03-01

Electronic structure of 22 monosubstituted derivatives of benzene and exocyclically substituted fulvene with substituents: B(OH)(2), BH(2), CCH, CF(3), CH(3), CHCH(2), CHO, Cl, CMe(3), CN, COCH(3), CONH(2), COOH, F, NH(2), NMe(2), NO, NO(2), OCH(3), OH, SiH(3), SiMe(3) were studied theoretically by means of Natural Bond Orbital analysis. It is shown, that sum of π-electron population of carbon atoms of the fulvene and benzene rings, pEDA(F) and pEDA(B), respectively correlate well with Hammett substituent constants [Formula in text] and aromaticity index NICS. The substituent effect acting on pi-electron occupation at carbon atoms of the fulvene ring is significantly stronger than in the case of benzene. Electron occupations of ring carbon atoms (except C1) in fulvene plotted against each other give linear regressions with high correlation coefficients. The same is true for ortho- and para-carbon atoms in benzene. Positive slopes of the regressions indicate similar for fulvene and benzene kind of substituent effect - mostly resonance in nature. Only the regressions of occupation at the carbon atom in meta- position of benzene against ortho- and para-positions gives negative slopes and low correlation coefficients.

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

NASA Astrophysics Data System (ADS)

Kao, Der-you; Withanage, Kushantha; Hahn, Torsten; Batool, Javaria; Kortus, Jens; Jackson, Koblar

2017-10-01

In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li-Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.

Analysis of Crystallographic Structure of a Japanese Sword by the Pulsed Neutron Transmission Method

NASA Astrophysics Data System (ADS)

Kino, K.; Ayukawa, N.; Kiyanagi, Y.; Uchida, T.; Uno, S.; Grazzi, F.; Scherillo, A.

We measured two-dimensional transmission spectra of pulsed neutron beams for a Japanese sword sample. Atom density, crystalline size, and preferred orientation of crystals were obtained using the RITS code. The position dependence of the atomic density is consistent with the shape of the sample. The crystalline size is very small and shows position dependence, which is understood by the unique structure of Japanese swords. The preferred orientation has strong position dependence. Our study shows the usefulness of the pulsed neutron transmission method for cultural metal artifacts.

Fast and accurate grid representations for atom-based docking with partner flexibility.

PubMed

de Vries, Sjoerd J; Zacharias, Martin

2017-06-30

Macromolecular docking methods can broadly be divided into geometric and atom-based methods. Geometric methods use fast algorithms that operate on simplified, grid-like molecular representations, while atom-based methods are more realistic and flexible, but far less efficient. Here, a hybrid approach of grid-based and atom-based docking is presented, combining precalculated grid potentials with neighbor lists for fast and accurate calculation of atom-based intermolecular energies and forces. The grid representation is compatible with simultaneous multibody docking and can tolerate considerable protein flexibility. When implemented in our docking method ATTRACT, grid-based docking was found to be ∼35x faster. With the OPLSX forcefield instead of the ATTRACT coarse-grained forcefield, the average speed improvement was >100x. Grid-based representations may allow atom-based docking methods to explore large conformational spaces with many degrees of freedom, such as multiple macromolecules including flexibility. This increases the domain of biological problems to which docking methods can be applied. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

LDEF microenvironments, observed and predicted

NASA Astrophysics Data System (ADS)

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

1993-04-01

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

LDEF microenvironments, observed and predicted

NASA Technical Reports Server (NTRS)

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

1993-01-01

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

Lithium-decorated oxidized graphyne for hydrogen storage by first principles study

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

Yan, Zeyu; Wang, Lang; Cheng, Julong

2014-11-07

The geometric stability and hydrogen storage capacity of Li decorated oxidized γ-graphyne are studied based on the first-principles calculations. It is found that oxygen atoms trend to bond with acetylenic carbons and form C=O double bonds on both sides of graphyne. The binding energy of single Li atom on oxidized graphyne is 3.29 eV, owning to the strong interaction between Li atom and O atom. Meanwhile, the dispersion of Li is stable even under a relatively high density. One attached Li atom can at least adsorb six hydrogen molecules around. Benefitting from the porous structure of graphyne and the high attachedmore » Li density, a maximum hydrogen storage density 12.03 wt. % is achieved with four Li atoms in graphyne cell. The corresponding average binding energy is 0.24 eV/H{sub 2}, which is suitable for reversible storage. These results indicate that Li decorated graphyne can serve as a promising hydrogen storage material.« less

Observation of a barium xenon exciplex within a large argon cluster.

PubMed

Briant, M; Gaveau, M-A; Mestdagh, J-M

2010-07-21

Spectroscopic measurements provide fluorescence and excitation spectra of a single barium atom codeposited with xenon atoms on argon clusters of average size approximately 2000. The spectra are studied as a function of the number of xenon atoms per cluster. The excitation spectrum with approximately 10 xenon atoms per cluster is qualitatively similar to that observed when no xenon atom is present on the cluster. It consists of two bands located on each side of the 6s6p (1)P-6s(2) (1)S resonance line of the free barium. In contrast, the fluorescence spectrum differs qualitatively since a barium-xenon exciplex is observed, which has no counterpart in xenon free clusters. In particular an emission is observed, which is redshifted by 729 cm(-1) with respect to the Ba(6s6p (1)P-6s(2) (1)S) resonance line.

A self-sustaining atomic magnetometer with τ(-1) averaging property.

PubMed

Xu, C; Wang, S G; Feng, Y Y; Zhao, L; Wang, L J

2016-06-30

Quantum measurement using coherent superposition of intrinsic atomic states has the advantage of being absolute measurement and can form metrological standards. One example is the absolute measurement of magnetic field by monitoring the Larmor precession of atomic spins whilst another being the Ramsey type atomic clock. Yet, in almost all coherent quantum measurement, the precision is limited by the coherence time beyond which, the uncertainty decreases only as τ(-1/2). Here we show that by non-destructively measuring the phase of the Larmor precession and regenerating the coherence via optical pumping, the self-sustaining Larmor precession signal can persist indefinitely. Consequently, the precision of the magnetometer increases with time following a much faster τ(-1) rule. A mean sensitivity of 240  from 1 Hz to 10 Hz is realized, being close to the shot noise level. This method of coherence regeneration may also find important applications in improving the performance of atomic clocks.

Evaluation of on-line pyrolysis coupled to isotope ratio mass spectrometry for the determination of position-specific (13)C isotope composition of short chain n-alkanes (C6-C12).

PubMed

Gilbert, Alexis; Yamada, Keita; Yoshida, Naohiro

2016-06-01

We measured (13)C intramolecular isotopic composition of commercially available short-chain hydrocarbons (n-C6-n-C12) using (13)C-NMR. Results show that the main variation is between the terminal and the sub-terminal C-atom positions. Site-preference (difference in δ(13)C values between terminal and sub-terminal C-atom positions) among all the samples varies between -12.2‰ and +8.4‰. Comparison of these results with those obtained using on-line pyrolysis coupled with GC-C-IRMS show that the thermal cracking of hydrocarbons occurs with a good isotopic fidelity between terminal and sub-terminal C-atom positions of the starting material and the related pyrolysis products (methane and ethylene). On-line pyrolysis coupled with GC-C-IRMS can thus be used for tracing hydrocarbons biogeochemical processes. Copyright © 2016 Elsevier B.V. All rights reserved.

Imaging atoms from resonance fluorescence spectrum beyond the diffraction limit

NASA Astrophysics Data System (ADS)

Liao, Zeyang; Al-Amri, Mohammad; Zubairy, M. Suhail

2014-03-01

We calculate the resonance fluorescence spectrum of a linear chain of two-level atoms driven by a gradient coherent laser field. The result shows that we can determine the positions of atoms from the spectrum even when the atoms locate within subwavelength range and the dipole-dipole interaction is significant. This far-field resonance fluorescence localization microscopy method does not require point-by-point scanning and it may be more time-efficient. We also give a possible scheme to extract the position information in an extended region without requiring more peak power of laser. We also briefly discuss how to do a 2D imaging based on our scheme. This work is supported by grants from the King Abdulaziz City for Science and Technology (KACST) and the Qatar National Research Fund (QNRF) under the NPRP project.

Metal-semiconductor transition at a comparable resistivity level and positive magnetoresistance in Mn3Mn1-x Pd x N thin films

NASA Astrophysics Data System (ADS)

Xu, T.; Ji, G. P.; Cao, Z. X.; Ji, A. L.

2018-02-01

Thin films of antiperovskite Mn3Mn1-x Pd x N with x up to 0.36 were grown by reactive magnetron co-sputtering method. All the deposits exhibit a [1 0 0] preferential orientation, with the lattice constant slightly enlarged in samples with ever more Pd atoms partially substituting the MnI atoms in Mn3MnN matrix. The replacement of MnI atoms in antiperovskite structure by Pd atoms, besides reducing the saturation magnetization, also invokes a metal-semiconductor transition which occurs remarkably at a comparable resistivity level. Moreover, a positive magnetoresistance was observed in samples of a high Pd content. These tunable electrical and magnetic properties of ternary antiperovskite compounds might promise some ingenious applications in electronic industry.

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

Johnson, W. R.; Nilsen, J.

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

Two-order-parameter description of liquid Al under five different pressures

NASA Astrophysics Data System (ADS)

Li, Y. D.; Hao, Qing-Hai; Cao, Qi-Long; Liu, C. S.

2008-11-01

In the present work, using the glue potential, the constant pressure molecular-dynamics simulations of liquid Al under five various pressures and a systematic analysis of the local atomic structures have been performed in order to test the two-order-parameter model proposed by Tanaka [Phys. Rev. Lett. 80, 5750 (1998)] originally for explaining the unusual behaviors of liquid water. The temperature dependence of the bond order parameter Q6 in liquid Al under five different pressures can be well fitted by the functional expression (Q6)/(1-Q6)=Q60exp((ΔE-PΔV)/(kBT)) which produces the energy gain ΔE and the volume change upon the formation of a locally favored structure: ΔE=0.025eV and ΔV=-0.27(Å)3 . ΔE is nearly equal to the difference between the average bond energy of the other type I bonds and the average bond energy of 1551 bonds (characterizing the icosahedronlike local structure); ΔV could be explained as the average volume occupied by one atom in icosahedra minus that occupied by one atom in other structures. With the obtained ΔE and ΔV , it is satisfactorily explained that the density of liquid Al displays a much weaker nonlinear dependence on temperature under lower pressures. So it is demonstrated that the behavior of liquid Al can be well described by the two-order-parameter model.

Study of Nanoscale Friction Behaviors of Graphene on Gold Substrates Using Molecular Dynamics

NASA Astrophysics Data System (ADS)

Zhu, Pengzhe; Li, Rui

2018-02-01

In this paper, we investigate the friction behaviors of graphene flakes sliding on a gold substrate using molecular dynamics simulations. The effects of flake size, flake shape, relative rotation angle between flake and substrate, and crystal orientation of substrate on the friction process are thoroughly studied. It is found that under the same load, the average friction forces per atom are smaller for a bigger graphene flake, which exhibits an obvious size effect. It is also shown that flake shape is critical in determining the friction in the sliding process. The average friction forces per atom for the square flake are much bigger than those for the triangular and round flakes. Moreover, the average friction forces per atom for the triangular flake are the smallest. We also find that the orientation of graphene flake relative to gold substrate plays a vital role in the friction process. The friction forces for the graphene flake sliding along the armchair direction are much bigger than those for the flakes with rotation. In addition, it is also found that single crystalline gold substrate exhibits a significant anisotropic effect of friction, which is attributed to the anisotropic effect of potential energy corrugation. These understandings not only shed light on the underlying mechanisms of graphene flake sliding on the gold substrates but also may guide the design and fabrication of nanoscale graphene-based devices.

Thomson scattering from a three-component plasma.

PubMed

Johnson, W R; Nilsen, J

2014-02-01

A model for a three-component plasma consisting of two distinct ionic species and electrons is developed and applied to study x-ray Thomson scattering. Ions of a specific type are assumed to be identical and are treated in the average-atom approximation. Given the plasma temperature and density, the model predicts mass densities, effective ionic charges, and cell volumes for each ionic type, together with the plasma chemical potential and free-electron density. Additionally, the average-atom treatment of individual ions provides a quantum-mechanical description of bound and continuum electrons. The model is used to obtain parameters needed to determine the dynamic structure factors for x-ray Thomson scattering from a three-component plasma. The contribution from inelastic scattering by free electrons is evaluated in the random-phase approximation. The contribution from inelastic scattering by bound electrons is evaluated using the bound-state and scattering wave functions obtained from the average-atom calculations. Finally, the partial static structure factors for elastic scattering by ions are evaluated using a two-component version of the Ornstein-Zernike equations with hypernetted chain closure, in which electron-ion interactions are accounted for using screened ion-ion interaction potentials. The model is used to predict the x-ray Thomson scattering spectrum from a CH plasma and the resulting spectrum is compared with experimental results obtained by Feltcher et al. [Phys. Plasmas 20, 056316 (2013)].

Magnetic conveyor belt for transporting and merging trapped atom clouds.

PubMed

Hänsel, W; Reichel, J; Hommelhoff, P; Hänsch, T W

2001-01-22

We demonstrate an integrated magnetic device which transports cold atoms near a surface with very high positioning accuracy. Time-dependent currents in a lithographic conductor pattern create a moving chain of potential wells; atoms are transported in these wells while remaining confined in all three dimensions. We achieve mean fluxes up to 10(6) s(-1) with a negligible heating rate. An extension of this device allows merging of atom clouds by unification of two Ioffe-Pritchard potentials. The unification, which we demonstrate experimentally, can be performed without loss of phase space density. This novel, all-magnetic atom manipulation offers exciting perspectives, such as trapped-atom interferometry.

Novel Organotin(IV) Schiff Base Complexes with Histidine Derivatives: Synthesis, Characterization, and Biological Activity

PubMed Central

Garza-Ortiz, Ariadna; Camacho-Camacho, Carlos; Sainz-Espuñes, Teresita; Rojas-Oviedo, Irma; Gutiérrez-Lucas, Luis Raúl; Gutierrez Carrillo, Atilano; Vera Ramirez, Marco A.

2013-01-01

Five novel tin Schiff base complexes with histidine analogues (derived from the condensation reaction between L-histidine and 3,5-di-tert-butyl-2-hydroxybenzaldehyde) have been synthesized and characterized. Characterization has been completed by IR and high-resolution mass spectroscopy, 1D and 2D solution NMR (1H, 13C  and 119Sn), as well as solid state 119Sn NMR. The spectroscopic evidence shows two types of structures: a trigonal bipyramidal stereochemistry with the tin atom coordinated to five donating atoms (two oxygen atoms, one nitrogen atom, and two carbon atoms belonging to the alkyl moieties), where one molecule of ligand is coordinated in a three dentate fashion. The second structure is spectroscopically described as a tetrahedral tin complex with four donating atoms (one oxygen atom coordinated to the metal and three carbon atoms belonging to the alkyl or aryl substituents), with one molecule of ligand attached. The antimicrobial activity of the tin compounds has been tested against the growth of bacteria in vitro to assess their bactericidal properties. While pentacoordinated compounds 1, 2, and 3 are described as moderate effective to noneffective drugs against both Gram-positive and Gram-negative bacteria, tetracoordinated tin(IV) compounds 4 and 5 are considered as moderate effective and most effective compounds, respectively, against the methicillin-resistant Staphylococcus aureus strains (Gram-positive). PMID:23864839

Arrays of strongly coupled atoms in a one-dimensional waveguide

NASA Astrophysics Data System (ADS)

Ruostekoski, Janne; Javanainen, Juha

2017-09-01

We study the cooperative optical coupling between regularly spaced atoms in a one-dimensional waveguide using decompositions to subradiant and super-radiant collective excitation eigenmodes, direct numerical solutions, and analytical transfer-matrix methods. We illustrate how the spectrum of transmitted light through the waveguide, including the emergence of narrow Fano resonances, can be understood by the resonance features of the eigenmodes. We describe a method based on super-radiant and subradiant modes to engineer the optical response of the waveguide and to store light. The stopping of light is obtained by transferring an atomic excitation to a subradiant collective mode with the zero radiative resonance linewidth by controlling the level shift of an atom in the waveguide. Moreover, we obtain an exact analytic solution for the transmitted light through the waveguide for the case of a regular lattice of atoms and provide a simple description of how the light transmission may present large resonance shifts when the lattice spacing is close, but not exactly equal, to half of the wavelength of the light. Experimental imperfections such as fluctuations of the positions of the atoms and loss of light from the waveguide are easily quantified in the numerical simulations, which produce the natural result that the optical response of the atomic array tends toward the response of a gas with random atomic positions.

Ultrafast large-amplitude relocation of electronic charge in ionic crystals

PubMed Central

Zamponi, Flavio; Rothhardt, Philip; Stingl, Johannes; Woerner, Michael; Elsaesser, Thomas

2012-01-01

The interplay of vibrational motion and electronic charge relocation in an ionic hydrogen-bonded crystal is mapped by X-ray powder diffraction with a 100 fs time resolution. Photoexcitation of the prototype material KH2PO4 induces coherent low-frequency motions of the PO4 tetrahedra in the electronically excited state of the crystal while the average atomic positions remain unchanged. Time-dependent maps of electron density derived from the diffraction data demonstrate an oscillatory relocation of electronic charge with a spatial amplitude two orders of magnitude larger than the underlying vibrational lattice motions. Coherent longitudinal optical and tranverse optical phonon motions that dephase on a time scale of several picoseconds, drive the charge relocation, similar to a soft (transverse optical) mode driven phase transition between the ferro- and paraelectric phase of KH2PO4. PMID:22431621

Compositional partitioning during the spinodal decomposition in Cu-Ni-Sn alloy

NASA Astrophysics Data System (ADS)

Basak, C. B.; Poswal, A. K.

2018-05-01

Spinodal decomposition in Cu-9.4at%Ni-3.1at%Sn alloy was elucidated with the new insight from the experimental EXAFS analysis supported by ab initio total energy calculations suggesting the strong influence of the first near-neighbour atoms. Enthalpy of mixing was calculated for all crystallographically unique first near-neighbour configurations and finally an average positive enthalpy of mixing of 1604 J/mol was obtained. Combination of ab initio results, XRD and EXAFS analysis indicate that one of the daughter phase becomes rich in Ni and Sn than the other phase; in contrary to the earlier proposition that Cu/Ni ratio remains constant in both daughter phases. It is also shown that the present thermodynamic description requires further refinement to extend the miscibility gap towards lower Ni content in Cu-Ni-Sn system.

Unusual inhomogeneous microstructures in charge glass state of PbCrO3

NASA Astrophysics Data System (ADS)

Kurushima, Kosuke; Tsukasaki, Hirofumi; Ogata, Takahiro; Sakai, Yuki; Azuma, Masaki; Ishii, Yui; Mori, Shigeo

2018-05-01

We investigated the microstructures and local structures of perovskite PbCrO3, which shows a metal-to-insulator transition and a 9.8% volume collapse, by electron diffraction, high-resolution transmission electron microscopy (TEM), and high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM). It is revealed that the charge glass state is characterized by the unique coexistence of the crystalline state with a cubic symmetry on average and the noncrystalline state. HAADF-STEM observation at atomic resolution revealed that Pb ions were displaced from the ideal A site position of the cubic perovskite structure, which gives rise to characteristic diffuse scatterings around the fundamental Bragg reflections. These structural inhomogeneities are crucial to the understanding of the unique physical properties in the charge glass state of PbCrO3.

Improvement of uniformity of the negative ion beams by tent-shaped magnetic field in the JT-60 negative ion source

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

Yoshida, Masafumi, E-mail: yoshida.masafumi@jaea.go.jp; Hanada, Masaya; Kojima, Atsushi

2014-02-15

Non-uniformity of the negative ion beams in the JT-60 negative ion source with the world-largest ion extraction area was improved by modifying the magnetic filter in the source from the plasma grid (PG) filter to a tent-shaped filter. The magnetic design via electron trajectory calculation showed that the tent-shaped filter was expected to suppress the localization of the primary electrons emitted from the filaments and created uniform plasma with positive ions and atoms of the parent particles for the negative ions. By modifying the magnetic filter to the tent-shaped filter, the uniformity defined as the deviation from the averaged beammore » intensity was reduced from 14% of the PG filter to ∼10% without a reduction of the negative ion production.« less

Rapid model building of beta-sheets in electron-density maps.

PubMed

Terwilliger, Thomas C

2010-03-01

A method for rapidly building beta-sheets into electron-density maps is presented. beta-Strands are identified as tubes of high density adjacent to and nearly parallel to other tubes of density. The alignment and direction of each strand are identified from the pattern of high density corresponding to carbonyl and C(beta) atoms along the strand averaged over all repeats present in the strand. The beta-strands obtained are then assembled into a single atomic model of the beta-sheet regions. The method was tested on a set of 42 experimental electron-density maps at resolutions ranging from 1.5 to 3.8 A. The beta-sheet regions were nearly completely built in all but two cases, the exceptions being one structure at 2.5 A resolution in which a third of the residues in beta-sheets were built and a structure at 3.8 A in which under 10% were built. The overall average r.m.s.d. of main-chain atoms in the residues built using this method compared with refined models of the structures was 1.5 A.

Gold in natural water: A method of determination by solvent extraction and electrothermal atomization

USGS Publications Warehouse

McHugh, J.B.

1984-01-01

A method has been developed using electrothermal atomization to effectively determine the amount of gold in natural water within the nanogram range. The method has four basic steps: (1) evaporating a 1-L sample; (2) putting it in hydrobromic acid-bromine solution; (3) extracting the sample with methyl-isobutyl-ketone; and (4) determining the amount of gold using an atomic absorption spectrophotometer. The limit of detection is 0.001 ??g gold per liter. Results from three studies indicate, respectively, that the method is precise, effective, and free of interference. Specifically, a precision study indicates that the method has a relative standard deviation of 16-18%; a recovery study indicates that the method recovers gold at an average of 93%; and an interference study indicates that the interference effects are eliminated with solvent extraction and background correction techniques. Application of the method to water samples collected from 41 sites throughout the Western United States and Alaska shows a gold concentration range of < 0.001 to 0.036 ??g gold per liter, with an average of 0.005 ??g/L. ?? 1984.

Chemical synthesis and structural characterization of small AuZn nanoparticles

NASA Astrophysics Data System (ADS)

Juárez-Ruiz, E.; Pal, U.; Lombardero-Chartuni, J. A.; Medina, A.; Ascencio, J. A.

2007-03-01

In this paper, we report the aqueous synthesis of bimetallic Au-Zn nanoparticles of different compositions by the simultaneous reduction technique. The stability and atomic configuration of the particles are studied through high-resolution transmission electron microscopy (HRTEM) and UV-Vis optical absorption techniques. Depending on the composition, small bimetallic nanoparticles of 1 15 nm in size were obtained. The average size and size distribution of the bimetallic nanoparticles are seen to be critically dependent on the atomic ratio of the constituting elements Au and Zn. While a 1:1 atomic proportion of Au and Zn produced most stable nanoparticles of smallest average size, nanoparticles produced with higher content of either of the component elements are unstable, inducing agglomeration and coalescence to form elongated structures with uneven morphologies. Au3Zn1 nanoparticles followed a directional growth pattern, producing bimetallic nanorods with multiple crystalline domains. Interestingly, in these rod-like nanostructures, the domains are in well array of solid solution-like bimetallic and pure mono-metallic regions alternatively. Such nanostructures with uneven morphology and compositions might show distinct catalytic selectivity in chemical reactions.

Mesoscale elucidation of laser-assisted chemical deposition of Sn nanostructured electrodes

NASA Astrophysics Data System (ADS)

Liu, Zhixiao; Deng, Biwei; Cheng, Gary J.; Deng, Huiqiu; Mukherjee, Partha P.

2015-06-01

Nanostructured tin (Sn) is a promising high-capacity electrode for improved performance in lithium-ion batteries for electric vehicles. In this work, Sn nanoisland growth for nanostructured electrodes assisted by the pulse laser irradiation has been investigated based on a mesoscale modeling formalism. The influence of pertinent processing conditions, such as pulse duration, heating/cooling rates, and atom flux, on the Sn nanostructure formation is specifically considered. The interaction between the adsorbed atom and the substrate, represented by the adatom diffusion barrier, is carefully studied. It is found that the diffusion barrier predominantly affects the distribution of Sn atoms. For both α-Sn and β-Sn, the averaged coordination number is larger than 3 when the diffusion barrier equals to 0.15 eV. The averaged coordination number decreases as the diffusion barrier increases. The substrate temperature, which is determined by heating/cooling rates and pulse duration, can also affect the formation of Sn nanoislands. For α-Sn, when applied low heating/cooling rates, nanoislands cannot form if the diffusion barrier is larger than 0.35 eV.

Recent developments in trapping and manipulation of atoms with adiabatic potentials

NASA Astrophysics Data System (ADS)

Garraway, Barry M.; Perrin, Hélène

2016-09-01

A combination of static and oscillating magnetic fields can be used to ‘dress’ atoms with radio-frequency (RF), or microwave, radiation. The spatial variation of these fields can be used to create an enormous variety of traps for ultra-cold atoms and quantum gases. This article reviews the type and character of these adiabatic traps and the applications which include atom interferometry and the study of low-dimensional quantum systems. We introduce the main concepts of magnetic traps leading to adiabatic dressed traps. The concept of adiabaticity is discussed in the context of the Landau-Zener model. The first bubble trap experiment is reviewed together with the method used for loading it. Experiments based on atom chips show the production of double wells and ring traps. Dressed atom traps can be evaporatively cooled with an additional RF field, and a weak RF field can be used to probe the spectroscopy of the adiabatic potentials. Several approaches to ring traps formed from adiabatic potentials are discussed, including those based on atom chips, time-averaged adiabatic potentials and induction methods. Several proposals for adiabatic lattices with dressed atoms are also reviewed.

Factors determining the average atomic volumes in intermetallic compounds

PubMed Central

Pauling, Linus

1987-01-01

In formation of an intermetallic compound from the elementary metals there is usually a contraction in volume. Electron transfer leading to the charge states M+ and M- with increase in valence and decrease in volume explains the more than 2-fold range in contraction for different compounds in the same binary system. In a more thorough analysis, the better packing of atoms of different sizes also needs to be considered. PMID:16578809

Mutual Neutralization of Atomic Rare-Gas Cations (Ne+, Ar+, Kr+, Xe+) with Atomic Halide Anions (Cl-, Br-, I-)

DTIC Science & Technology

2015-01-07

DOCUMENTATION PAGE Form Approved OMB No. 0704-0188 Public reporting burden for this collection of information is estimated to average 1 hour per...reviewing this collection of information . Send comments regarding this burden estimate or any other aspect of this collection of information , including...suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports

A note on approximate teleportation of an unknown atomic state in the two-photon Jaynes-Cummings model

NASA Astrophysics Data System (ADS)

dSouza, A. D.; Cardoso, W. B.; Avelar, A. T.; Baseia, B.

2009-04-01

We consider recent schemes [J.M. Liu, B. Weng, Physica A 367 (2006) 215] to teleport unknown atomic states and superposition of zero- and two-photon states using the two-photon Jaynes-Cummings model. Here we do the same using the “full two-photon Jaynes-Cumming”, valid for arbitrary average number of photons. The success probability and fidelity of this teleportation are also considered.

‘Pd20Sn13’ revisited: crystal structure of Pd6.69Sn4.31

PubMed Central

Klein, Wilhelm; Jin, Hanpeng; Hlukhyy, Viktor; Fässler, Thomas F.

2015-01-01

The crystal structure of the title compound was previously reported with composition ‘Pd20Sn13’ [Sarah et al. (1981 ▸). Z. Metallkd, 72, 517–520]. For the original structure model, as determined from powder X-ray data, atomic coordinates from the isostructural compound Ni13Ga3Ge6 were transferred. The present structure determination, resulting in a composition Pd6.69Sn4.31, is based on single crystal X-ray data and includes anisotropic displacement parameters for all atoms as well as standard uncertainties for the atomic coordinates, leading to higher precision and accuracy for the structure model. Single crystals of the title compound were obtained via a solid-state reaction route, starting from the elements. The crystal structure can be derived from the AlB2 type of structure after removing one eighth of the atoms at the boron positions and shifting adjacent atoms in the same layer in the direction of the voids. One atomic site is partially occupied by both elements with a Pd:Sn ratio of 0.38 (3):0.62 (3). One Sn and three Pd atoms are located on special positions with site symmetry 2. (Wyckoff letter 3a and 3b). PMID:26279872

Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

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

Maulois, Melissa, E-mail: melissa.maulois@laplace.univ-tlse.fr; LAPLACE, 118 Route de Narbonne, 31 062 Toulouse Cedex; CEA/DAM, 46 500 Gramat

2016-04-15

The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N{sub 2} and 20% O{sub 2}) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electronmore » beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 10{sup 13 }cm{sup −3} is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the flash application, the electrons are thermalized and their concentration has decreased from about 10{sup 13 }cm{sup −3} down to about 10{sup 12 }cm{sup −3} leaving positive and negative ionised species and atomic radicals whose recombination characteristic times are much longer.« less

Determination of indium in geological materials by electrothermal-atomization atomic absorption spectrometry with a tungsten-impregnated graphite furance

USGS Publications Warehouse

Zhou, L.; Chao, T.T.; Meier, A.L.

1984-01-01

The sample is fused with lithium metaborate and the melt is dissolved in 15% (v/v) hydrobromic acid. Iron(III) is reduced with ascorbic acid to avoid its coextraction with indium as the bromide into methyl isobutyl ketone. Impregnation of the graphite furnace with sodium tungstate, and the presence of lithium metaborate and ascorbic acid in the reaction medium improve the sensitivity and precision. The limits of determination are 0.025-16 mg kg-1 indium in the sample. For 22 geological reference samples containing more than 0.1 mg kg-1 indium, relative standard deviations ranged from 3.0 to 8.5% (average 5.7%). Recoveries of indium added to various samples ranged from 96.7 to 105.6% (average 100.2%). ?? 1984.

An atomic-force-microscopy study of the structure of surface layers of intact fibroblasts

NASA Astrophysics Data System (ADS)

Khalisov, M. M.; Ankudinov, A. V.; Penniyaynen, V. A.; Nyapshaev, I. A.; Kipenko, A. V.; Timoshchuk, K. I.; Podzorova, S. A.; Krylov, B. V.

2017-02-01

Intact embryonic fibroblasts on a collagen-treated substrate have been studied by atomic-force microscopy (AFM) using probes of two types: (i) standard probes with tip curvature radii of 2-10 nm and (ii) special probes with a calibrated 325-nm SiO2 ball radius at the tip apex. It is established that, irrespective of probe type, the average maximum fibroblast height is on a level of 1.7 μm and the average stiffness of the probe-cell contact amounts to 16.5 mN/m. The obtained AFM data reveal a peculiarity of the fibroblast structure, whereby its external layers move as a rigid shell relative to the interior and can be pressed inside to a depth dependent on the load only.

Tri-μ-oxido-bis­[(5,10,15,20-tetra­phenyl­porphyrinato-κ4 N)niobium(V)

PubMed Central

Soury, Raoudha; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib

2011-01-01

In the title dinuclear NbV compound, [Nb2(C44H28N4)2O3], each Nb atom is seven-coordinated with three bridging O atoms and four N atoms from a chelating tetra­phenyl­porphyrinate anion. The Nb—O bond lengths range from 1.757 (6) to 2.331 (6) Å, and the average (niobium–pyrrole N atom) distance is 2.239 Å. In the dinuclear mol­ecule, the Nb⋯Nb separation is 2.8200 (8) Å, and the dihedral angle between the two porphyrinate mean planes is 5.4 (1)°. Weak inter­molecular C—H⋯π inter­actions are present in the crystal structure. PMID:21836860

Elastic properties and atomic bonding character in metallic glasses

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

Rouxel, T., E-mail: tanguy.rouxel@univ-rennes1.fr; Yokoyama, Y.

2015-07-28

The elastic properties of glasses from different metallic systems were studied in the light of the atomic packing density and bonding character. We found that the electronegativity mismatch (Δe{sup −}) between the host- and the major solute-elements provides a plausible explanation to the large variation observed for Poisson's ratio (ν) among metallic glasses (MGs) (from 0.28 for Fe-based to 0.43 for Pd-based MGs), notwithstanding a similar atomic packing efficiency (C{sub g}). Besides, it is found that ductile MGs correspond to Δe{sup −} smaller than 0.5 and to a relatively steep atomic potential well. Ductility is, thus, favored in MGs exhibitingmore » a weak bond directionality on average and opposing a strong resistance to volume change.« less

Probing interactions of thermal Sr Rydberg atoms using simultaneous optical and ion detection

NASA Astrophysics Data System (ADS)

Hanley, Ryan K.; Bounds, Alistair D.; Huillery, Paul; Keegan, Niamh C.; Faoro, Riccardo; Bridge, Elizabeth M.; Weatherill, Kevin J.; Jones, Matthew P. A.

2017-06-01

We demonstrate a method for probing interaction effects in a thermal beam of strontium atoms using simultaneous measurements of Rydberg EIT and spontaneously created ions or electrons. We present a Doppler-averaged optical Bloch equation model that reproduces the optical signals and allows us to connect the optical coherences and the populations. We use this to determine that the spontaneous ionization process in our system occurs due to collisions between Rydberg and ground state atoms in the EIT regime. We measure the cross section of this process to be 0.6+/- 0.2 {σ }{geo}, where {σ }{geo} is the geometrical cross section of the Rydberg atom. This result adds complementary insight to a range of recent studies of interacting thermal Rydberg ensembles.

Atomic and Ionic Radii of Elements 1-96.

PubMed

Rahm, Martin; Hoffmann, Roald; Ashcroft, N W

2016-10-04

Atomic and cationic radii have been calculated for the first 96 elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron density falls to 0.001 electrons per bohr(3) , following earlier work by Boyd. Our radii are derived using relativistic all-electron density functional theory calculations, close to the basis set limit. They offer a systematic quantitative measure of the sizes of non-interacting atoms, commonly invoked in the rationalization of chemical bonding, structure, and different properties. Remarkably, the atomic radii as defined in this way correlate well with van der Waals radii derived from crystal structures. A rationalization for trends and exceptions in those correlations is provided. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing the atomic structure of metallic nanoclusters with the tip of a scanning tunneling microscope.

PubMed

Schouteden, Koen; Lauwaet, Koen; Janssens, Ewald; Barcaro, Giovanni; Fortunelli, Alessandro; Van Haesendonck, Chris; Lievens, Peter

2014-02-21

Preformed Co clusters with an average diameter of 2.5 nm are produced in the gas phase and are deposited under controlled ultra-high vacuum conditions onto a thin insulating NaCl film on Au(111). Relying on a combined experimental and theoretical investigation, we demonstrate visualization of the three-dimensional atomic structure of the Co clusters by high-resolution scanning tunneling microscopy (STM) using a Cl functionalized STM tip that can be obtained on the NaCl surface. More generally, use of a functionalized STM tip may allow for systematic atomic structure determination with STM of nanoparticles that are deposited on metal surfaces.

Constructing Molecular Models with Low-Cost Toy Beads

ERIC Educational Resources Information Center

Ng, Pun-hon; Wong, Siu-ling; Mak, Se-yuen

2012-01-01

In teaching the science of the nano world, ball-and-stick molecular models are frequently used as 3D representations of molecules. Unlike a chemical formula, a molecular model allows us to visualise the 3D shape of the molecule and the relative positions of its atoms, the bonds between atoms and why a pair of mirror isomers with the same atoms,…

Normal modes and frequencies from covariances in molecular dynamics or Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Strachan, Alejandro

2004-01-01

We propose a simple method to obtain normal modes (NMs) and their characteristic frequencies from molecular dynamics or Monte Carlo simulations at any temperature. The resulting NM are consistent with the vibrational density of states (DOS) (every feature of the DOS can be attributed to one or few NMs). At low temperatures they coincide with the ones obtained from the Hessian matrix. We define the NMs (ρi) by imposing the condition that their velocities be uncorrelated to each other: <ρ˙i(t)ρ˙j(t)>∝δij, where < > denotes time average and δij is Kronecker's delta. With this definition the modes are the eigenvectors of the matrix Kijv=1/2<√mimj vivj> [i, j=1,…,3N (N being the number of atoms); m are masses and v atomic velocities]. The eigenvalues of Kijv, λiv, represent the kinetic energy in each NM. The ratio between the eigenvalues (λiv) and those obtained using positions (λir), accelerations (λia) in Kijv instead of velocities are a very good approximation to the mode frequencies: 2πνi˜(λiv/λix)(1/2)˜(λia/λix)(1/4). We demonstrate the new method using with two cases: an isolated water molecule and a crystalline polymer.

Preparation of Rh/Ag bimetallic nanoparticles as effective catalyst for hydrogen generation from hydrolysis of KBH4

NASA Astrophysics Data System (ADS)

Huang, Liang; Jiao, Chengpeng; Wang, Liqiong; Huang, Zili; Liang, Feng; Liu, Simin; Wang, Yuhua; Zhang, Haijun; Zhang, Shaowei

2018-01-01

ISOBAM-104 protected Rh/Ag bimetallic nanoparticles (NPs) with average diameter less than 3.0 nm were synthesized by a co-reduction method. Ultraviolet-visible spectroscopy, transmission electron microscopy (TEM), high-resolution TEM and x-ray photoelectron spectroscopy (XPS) were employed to characterize the structure, particle size, and electronic structure of the prepared bimetallic NPs. The catalytic activities of prepared bimetallic NPs for hydrogen generation from hydrolysis of a basic KBH4 solution were evaluated in detail. The results indicated that as-prepared Rh/Ag bimetallic NPs showed a higher catalytic activity than corresponding monometallic NPs. Among all the monometallic NPs and bimetallic NPs, Rh80Ag20 bimetallic NPs exhibited the highest catalytic activity with a value of 6010 mol-H2·h-1·mol-catalyst-1 at pH = 12 and 303 K. The high catalytic activities of Rh/Ag bimetallic NPs could be attributed to presence of negatively charged Rh atoms and positively charged Ag atoms, which is supported by the results of XPS and density functional theory calculation. Based on the kinetic study, the apparent activation energy for the hydrolysis reaction of the basic KBH4 solution catalyzed by Rh80Ag20 bimetallic NPs was about 47.0 ± 3.9 kJ mol-1.

Geometrical, electronic, and magnetic properties of CunFe (n=1-12) clusters: A density functional study

NASA Astrophysics Data System (ADS)

Ling, Wang; Dong, Die; Shi-Jian, Wang; Zheng-Quan, Zhao

2015-01-01

The geometrical, electronic, and magnetic properties of small CunFe (n=1-12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy CunFe isomers tend to occupy the position with the maximum coordination number. The ground state CunFe clusters possess planar structure for n=2-5 and three-dimensional (3D) structure for n=6-12. The electronic properties of CunFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO-LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state CunFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu5Fe and Cu7Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state CunFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.

Measurement of ozone production scaling in a helium plasma jet with oxygen admixture

NASA Astrophysics Data System (ADS)

Sands, Brian; Ganguly, Biswa

2012-10-01

Capillary dielectric barrier plasma jet devices that generate confined streamer-like discharges along a rare gas flow can produce significant quantities of reactive oxygen species with average input powers ranging from 100 mW to >1 W. We have measured spatially-resolved ozone production in a He plasma jet with O2 admixture concentrations up to 5% using absorption spectroscopy of the O3 Hartley band system. A 20-ns risetime, 10-13 kV positive unipolar voltage pulse train was used to power the discharge, with pulse repetition rates varied from 1-20 kHz. The discharge was operated in a transient glow mode to scale the input power by adjusting the gap width between the anode and downstream cathodic plane. Peak ozone number densities in the range of 10^16 - 10^17 cm-3 were measured. At a given voltage, the density of ozone increased monotonically up to 3% O2 admixture (6 mm gap) as the peak discharge current decreased by an order of magnitude. Ozone production increased with distance from the capillary, consistent with observations by other groups. Atomic oxygen production inferred from O-atom 777 nm emission intensity did not scale with ozone as the input power was increased. The spatial distribution of ozone and scaling with input power will be presented.

Studies on pulsed optogalvanic effect in Eu/Ne hollow cathode discharge.

PubMed

Saini, V K; Kumar, P; Dixit, S K; Nakhe, S V

2014-07-01

The optogalvanic (OG) effect has been observed in a Eu/Ne hollow cathode discharge lamp using pulsed laser irradiation. An OG spectrum is recorded in dye laser wavelength region 574–602 nm using a boxcar-averager. In total 41 atomic lines are observed. Of these, 38 lines are assigned to neon transitions. Two lines observed corresponding to wavelengths 576.519 and 601.815 nm are assigned to europium transitions; (4f 7 6s 2 , S 8 7/2 →4f 7 6s6p , zP 6 7/2 ) and (4f 7 6s 2 , S 8 7/2 →4f 7 6s6p , zP 8 9/2 ), respectively, and the remaining line at 582.475 nm could not be assigned. The effect of the discharge current on europium as well as neon OG signals is also studied. At moderate discharge current values, an extra positive peak is observed in neon OG signal for the transition (1s 5 →2p 2 ) at 588.189 nm, which is explained by Penning-ionization process using the quasi-resonant energy transfer interactions between excited neon and europium atoms lying in 2p 2 and D 10 9/2 states, respectively.

Can even-order laser harmonics exhibited by Bohmian trajectories in symmetric potentials be observed?

PubMed

Peatross, J; Johansen, J

2014-01-13

Strong-field laser-atom interactions provide extreme conditions that may be useful for investigating the de Broglie-Bohm quantum interpretation. Bohmian trajectories representing bound electrons in individual atoms exhibit both even and odd harmonic motion when subjected to a strong external laser field. The phases of the even harmonics depend on the random initial positions of the trajectories within the wave function, making the even harmonics incoherent. In contrast, the phases of odd harmonics remain for the most part coherent regardless of initial position. Under the conjecture that a Bohmian point particle plays the role of emitter, this suggests an experiment to determine whether both even and odd harmonics are produced at the atomic level. Estimates suggest that incoherent emission of even harmonics may be detectable out the side of an intense laser focus interacting with a large number of atoms.

Atomic defects in monolayer WSe2 tunneling FETs studied by systematic ab initio calculations

NASA Astrophysics Data System (ADS)

Wu, Jixuan; Fan, Zhiqiang; Chen, Jiezhi; Jiang, Xiangwei

2018-05-01

Atomic defects in monolayer WSe2 tunneling FETs (TFETs) are studied through systematic ab initio calculations aiming at performance predictions and enhancements. The effects of various defect positions and different passivation atoms are characterized in WSe2 TFETs by rigorous ab initio quantum transport simulations. It is suggested that the Se vacancy (VSe) defect located in the gate-controlled channel region tends to increase the OFF current (I off), whereas it can be well suppressed by oxygen passivation. It is demonstrated that chlorine (Cl) passivation at the source-side tunneling region can largely suppress I off, leading to an impressively improved on–off ratio (I on/I off) compared with that without any defect. However, it is also observed that randomly positioned atomic defects tend to induce significant fluctuation of the TFET output. Further discussions are made with focus on the performance-variability trade-off for robust circuit design.

Dimensionality effects on magnetic properties of FexCo1-x nanoclusters on Pt(1 1 1)

NASA Astrophysics Data System (ADS)

Miranda, I. P.; Igarashi, R. N.; Klautau, A. B.; Petrilli, H. M.

2017-11-01

The behavior of local magnetic moments and exchange coupling parameters of FexCo1-x nanostructures (nanowires and compact clusters) on the fcc Pt(1 1 1) surface is here investigated using the first-principles real-space RS-LMTO-ASA method, in the framework of the DFT. Different configurations of FexCo1-x trimers and heptamers on Pt(1 1 1) are considered, varying the positions and the concentration of Fe or Co atoms. We discuss the influence of dimensionality and stoichiometry changes on the magnetic properties, specially on the orbital moments, which are very important in establishing a nanoscopic understanding of delocalized electron systems. We demonstrate the existence of a strictly decreasing nonlinear trend of the average orbital moments with the Fe concentration for the compact clusters, different from what was found for FexCo1-x nanowires on Pt(1 1 1) and also for corresponding higher-dimensional systems (FexCo1-x monolayer on Pt(1 1 1) and FexCo1-x bulk). The average spin moments, however, are invariably described by a linear function with respect to stoichiometry. In all studied cases, the nearest neighbors exchange couplings have shown to be strongly ferromagnetic.

[Structure of crambin in solution, crystal and in the trajectories of molecular dynamics simulations].

PubMed

Abaturov, L V; Nosova, N G

2013-01-01

The mechanisms of the three-dimensional crambin structure alterations in the crystalline environments and in the trajectories of the molecular dynamics simulations in the vacuum and crystal surroundings have been analyzed. In the crystalline state and in the solution the partial regrouping of remote intramolecular packing contacts, involved in the formation and stabilization of the tertiary structure of the crambin molecule, occurs in NMR structures. In the crystalline state it is initiated by the formation of the intermolecular contacts, the conformational influence of its appearance is distributed over the structure. The changes of the conformations and positions of the residues of the loop segments, where the intermolecular contacts of the crystal surroundings are preferably concentrated, are most observable. Under the influence of these contacts the principal change of the regular secondary structure of crambin is taking place: extension of the two-strand beta structure to the three-strand structure with the participation of the single last residue N46 of the C-terminal loop. In comparison with the C-terminal loop the more profound changes are observed in the conformation and the atomic positions of the backbone atoms and in the solvent accessibility of the residues of the interhelical loop. In the solution of the ensemble of the 8 NMR structures relative accessibility to the solvent differs more noticeably also in the region of the loop segments and rather markedly in the interhelical loop. In the crambin cryogenic crystal structures the positions of the atoms of the backbone and/or side chain of 14-18 of 46 residues are discretely disordered. The disorganizations of at least 8 of 14 residues occur directly in the regions of the intermolecular contacts and another 5 residues are disordered indirectly through the intramolecular contacts with the residues of the intermolecular contacts. Upon the molecular dynamics simulation in the vacuum surrounding as in the solution of the crystalline structure of crambin the essential changes of the backbone conformation are caused by the intermolecular contacts absence, but partly masked by the structure changes owing to the nonpolar H atoms absence on the simulated structure. The intermolecular contact absence is partly manifested upon the molecular dynamics simulation of the crambin crystal with one protein molecule. Compared to the crystal structure the lengths of the interpeptide hydrogen bonds and other interresidue contacts in an average solution NMR structure are somewhat shorter and accordingly the energy of the interpeptide hydrogen bonds is better. This length shortening can occur at the stage of the refinement of the NMR structures of the crambin and other proteins by its energy minimizations in the vacuum surroundings and not exist in the solution protein structures.

Average chemical composition of the lunar surface

NASA Technical Reports Server (NTRS)

Turkevich, A. L.

1973-01-01

The available data on the chemical composition of the lunar surface at eleven sites (3 Surveyor, 5 Apollo and 3 Luna) are used to estimate the amounts of principal chemical elements (those present in more than about 0.5% by atom) in average lunar surface material. The terrae of the moon differ from the maria in having much less iron and titanium and appreciably more aluminum and calcium.

Tables of branching ratios for electric dipole transitions between arbitrary levels of hydrogen-like atoms

NASA Technical Reports Server (NTRS)

Omidvar, K.

1977-01-01

The branching ratios in hydrogen-like atoms due to the electric-dipole transitions are tabulated for the initial principal and azimuthal quantum numbers n prime l prime, and final principal and azimuthal quantum numbers n l. Average values with respect to l prime are given. The branching ratios not tabulated, including the initial states n prime yields infinity l prime corresponding to the threshold of the continuum, could be obtained by extrapolation.

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

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

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Large Area Atomically Flat Surfaces via Exfoliation of Bulk Bi 2Se 3 Single Crystals

DOE PAGES

Melamed, Celeste L.; Ortiz, Brenden R.; Gorai, Prashun; ...

2017-09-12

In this paper, we present an exfoliation method that produces cm 2-area atomically flat surfaces from bulk layered single crystals, with broad applications such as for the formation of lateral heterostructures and for use as substrates for van der Waals epitaxy. Single crystals of Bi 2Se 3 were grown using the Bridgman method and examined with X-ray reciprocal space maps, Auger spectroscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. An indium-bonding exfoliation technique was developed that produces multiple ~100 um thick atomically flat, macroscopic (>1 cm 2) slabs from each Bi 2Se 3 source crystal. Two-dimensional X-ray diffraction and reciprocalmore » space maps confirm the high crystalline quality of the exfoliated surfaces. Atomic force microscopy reveals that the exfoliated surfaces have an average root-mean-square (RMS) roughness of ~0.04 nm across 400 μm 2 scans and an average terrace width of 70 um between step edges. First-principles calculations reveal exfoliation energies of Bi 2Se 3 and a number of other layered compounds, which demonstrate relevance of our method across the field of 2D materials. While many potential applications exist, excellent lattice matching with the III-V alloy space suggests immediate potential for the use of these exfoliated layered materials as epitaxial substrates for photovoltaic development.« less

Docking model of the nicotinic acetylcholine receptor and nitromethylene neonicotinoid derivatives with a longer chiral substituent and their biological activities.

PubMed

Nagaoka, Hikaru; Nishiwaki, Hisashi; Kubo, Takuya; Akamatsu, Miki; Yamauchi, Satoshi; Shuto, Yoshihiro

2015-02-15

In the present study, nitromethylene neonicotinoid derivatives possessing substituents that contain a sulfur atom, oxygen atom or aromatic ring at position 5 on the imidazolidine ring were synthesized to evaluate their affinity for the nicotinic acetylcholine receptor (nAChR) and their insecticidal activity against adult female houseflies. Comparing the receptor affinity of the alkylated derivative with the receptor affinity of compounds possessing either ether or thioether groups revealed that conversion of the carbon atom to a sulfur atom did not influence the receptor affinity, whereas conversion to an oxygen atom was disadvantageous for the receptor affinity. The receptor affinity of compounds possessing a benzyl or phenyl group was lower than that of the unsubstituted compound. Analysis of the three-dimensional quantitative structure-activity relationship using comparative molecular field analysis demonstrated that steric hindrance of the receptor should exist around the C3 of an n-butyl group attached at position 5 on the imidazolidine ring. A docking study of the nAChR-ligand model suggested that the ligand-binding region expands as the length of the substituent increases by brushing against the amino acids that form the binding region. The insecticidal activity of the compounds was positively correlated with the receptor affinity by considering logP and the number of heteroatoms, including sulfur and oxygen atoms, in the substituents, suggesting that the insecticidal activity is influenced by the receptor affinity, hydrophobicity, and metabolic stability of the compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thyroid Dysfunction and Autoimmune Thyroid Diseases Among Atomic Bomb Survivors Exposed in Childhood.

PubMed

Imaizumi, Misa; Ohishi, Waka; Nakashima, Eiji; Sera, Nobuko; Neriishi, Kazuo; Yamada, Michiko; Tatsukawa, Yoshimi; Takahashi, Ikuno; Fujiwara, Saeko; Sugino, Keizo; Ando, Takao; Usa, Toshiro; Kawakami, Atsushi; Akahoshi, Masazumi; Hida, Ayumi

2017-07-01

The risk of thyroid cancer increases and persists for decades among individuals exposed to ionizing radiation in childhood, although the long-term effects of childhood exposure to medium to low doses of radiation on thyroid dysfunction and autoimmune thyroid diseases have remained unclear. To evaluate radiation dose responses for the prevalence of thyroid dysfunction and autoimmune thyroid disease among atomic bomb survivors exposed in childhood. Hiroshima and Nagasaki atomic bomb survivors who were younger than 10 years old at exposure underwent thyroid examinations at the Radiation Effects Research Foundation between 2007 and 2011, which was 62 to 66 years after the bombing. Data from 2668 participants (mean age, 68.2 years; 1455 women) with known atomic bomb thyroid radiation doses (mean dose, 0.182 Gy; dose range, 0 to 4.040 Gy) were analyzed. Dose-response relationships between atomic bomb radiation dose and the prevalence of hypothyroidism, hyperthyroidism (Graves' disease), and positive for antithyroid antibodies. Prevalences were determined for hypothyroidism (129 cases, 7.8%), hyperthyroidism (32 cases of Graves' disease, 1.2%), and positive for antithyroid antibodies (573 cases, 21.5%). None of these was associated with thyroid radiation dose. Neither thyroid antibody-positive nor -negative hypothyroidism was associated with thyroid radiation dose. Additional analyses using alternative definitions of hypothyroidism and hyperthyroidism found that radiation dose responses were not significant. Radiation effects on thyroid dysfunction and autoimmune thyroid diseases were not observed among atomic bomb survivors exposed in childhood, at 62 to 66 years earlier. The cross-sectional design and survival bias were limitations of this study. Copyright © 2017 Endocrine Society

Relationship of soil terrestrial radionuclide concentrations and the excess of lifetime cancer risk in western Mazandaran Province, Iran.

PubMed

Abbaspour, M; Moattar, F; Okhovatian, A; Kharrat Sadeghi, M

2010-12-01

The main goal of this study is to lay out the map of the soil radionuclide activity concentrations and the terrestrial outdoor gamma dose rates in the western Mazandaran Province of Iran, and to present an evaluation scheme. Mazandaran Province was selected due to its special geographical characteristics, high population density and the long terrestrial and aquatic borders with the neighbouring countries possessing nuclear facilities. A total of 54 topsoil samples were collected, ranging from the Nour to Ramsar regions, and were based on geological conditions, vegetation coverage and the sampling standards outlined by the International Atomic Energy Agency. The excess lifetime cancer risks (ELCRs) were evaluated and the coordinates of sampling locations were determined by the global positioning system. The average terrestrial outdoor gamma dose rate was 612.38 ± 3707.93 nGy h(-1), at 1 m above the ground. The annual effective gamma dose at the western part of Mazandaran Province was 750 μSv, and the ELCR was 0.26 × 10(-2). Soil samples were analysed by gamma spectrometry with a high-purity germanium detector. The average (226)Ra, (232)Th, (40)K and (137)Cs activities were 1188.50 ± 7838.40, 64.92 ± 162.26, 545.10 ± 139.42 and 10.41 ± 7.86 Bq kg(-1), respectively. The average soil radionuclide concentrations at the western part of Mazandaran Province were higher than the worldwide range. The excess lifetime risks of cancer and the annual effective gamma doses were also higher than the global average.

Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

DOE PAGES

Preciat Gonzalez, German A.; El Assal, Lemmer R. P.; Noronha, Alberto; ...

2017-06-14

The mechanism of each chemical reaction in a metabolic network can be represented as a set of atom mappings, each of which relates an atom in a substrate metabolite to an atom of the same element in a product metabolite. Genome-scale metabolic network reconstructions typically represent biochemistry at the level of reaction stoichiometry. However, a more detailed representation at the underlying level of atom mappings opens the possibility for a broader range of biological, biomedical and biotechnological applications than with stoichiometry alone. Complete manual acquisition of atom mapping data for a genome-scale metabolic network is a laborious process. However, manymore » algorithms exist to predict atom mappings. How do their predictions compare to each other and to manually curated atom mappings? For more than four thousand metabolic reactions in the latest human metabolic reconstruction, Recon 3D, we compared the atom mappings predicted by six atom mapping algorithms. We also compared these predictions to those obtained by manual curation of atom mappings for over five hundred reactions distributed among all top level Enzyme Commission number classes. Five of the evaluated algorithms had similarly high prediction accuracy of over 91% when compared to manually curated atom mapped reactions. On average, the accuracy of the prediction was highest for reactions catalysed by oxidoreductases and lowest for reactions catalysed by ligases. In addition to prediction accuracy, the algorithms were evaluated on their accessibility, their advanced features, such as the ability to identify equivalent atoms, and their ability to map hydrogen atoms. In addition to prediction accuracy, we found that software accessibility and advanced features were fundamental to the selection of an atom mapping algorithm in practice.« less

Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

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

Preciat Gonzalez, German A.; El Assal, Lemmer R. P.; Noronha, Alberto

The mechanism of each chemical reaction in a metabolic network can be represented as a set of atom mappings, each of which relates an atom in a substrate metabolite to an atom of the same element in a product metabolite. Genome-scale metabolic network reconstructions typically represent biochemistry at the level of reaction stoichiometry. However, a more detailed representation at the underlying level of atom mappings opens the possibility for a broader range of biological, biomedical and biotechnological applications than with stoichiometry alone. Complete manual acquisition of atom mapping data for a genome-scale metabolic network is a laborious process. However, manymore » algorithms exist to predict atom mappings. How do their predictions compare to each other and to manually curated atom mappings? For more than four thousand metabolic reactions in the latest human metabolic reconstruction, Recon 3D, we compared the atom mappings predicted by six atom mapping algorithms. We also compared these predictions to those obtained by manual curation of atom mappings for over five hundred reactions distributed among all top level Enzyme Commission number classes. Five of the evaluated algorithms had similarly high prediction accuracy of over 91% when compared to manually curated atom mapped reactions. On average, the accuracy of the prediction was highest for reactions catalysed by oxidoreductases and lowest for reactions catalysed by ligases. In addition to prediction accuracy, the algorithms were evaluated on their accessibility, their advanced features, such as the ability to identify equivalent atoms, and their ability to map hydrogen atoms. In addition to prediction accuracy, we found that software accessibility and advanced features were fundamental to the selection of an atom mapping algorithm in practice.« less

Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D.

PubMed

Preciat Gonzalez, German A; El Assal, Lemmer R P; Noronha, Alberto; Thiele, Ines; Haraldsdóttir, Hulda S; Fleming, Ronan M T

2017-06-14

The mechanism of each chemical reaction in a metabolic network can be represented as a set of atom mappings, each of which relates an atom in a substrate metabolite to an atom of the same element in a product metabolite. Genome-scale metabolic network reconstructions typically represent biochemistry at the level of reaction stoichiometry. However, a more detailed representation at the underlying level of atom mappings opens the possibility for a broader range of biological, biomedical and biotechnological applications than with stoichiometry alone. Complete manual acquisition of atom mapping data for a genome-scale metabolic network is a laborious process. However, many algorithms exist to predict atom mappings. How do their predictions compare to each other and to manually curated atom mappings? For more than four thousand metabolic reactions in the latest human metabolic reconstruction, Recon 3D, we compared the atom mappings predicted by six atom mapping algorithms. We also compared these predictions to those obtained by manual curation of atom mappings for over five hundred reactions distributed among all top level Enzyme Commission number classes. Five of the evaluated algorithms had similarly high prediction accuracy of over 91% when compared to manually curated atom mapped reactions. On average, the accuracy of the prediction was highest for reactions catalysed by oxidoreductases and lowest for reactions catalysed by ligases. In addition to prediction accuracy, the algorithms were evaluated on their accessibility, their advanced features, such as the ability to identify equivalent atoms, and their ability to map hydrogen atoms. In addition to prediction accuracy, we found that software accessibility and advanced features were fundamental to the selection of an atom mapping algorithm in practice.

Matter-wave entanglement and teleportation by molecular dissociation and collisions.

PubMed

Opatrný, T; Kurizki, G

2001-04-02

We propose dissociation of cold diatomic molecules as a source of atom pairs with highly correlated (entangled) positions and momenta, approximating the original quantum state introduced by Einstein, Podolsky, and Rosen (EPR) [Phys. Rev. 47, 777 (1935)]. Wave packet teleportation is shown to be achievable by its collision with one of the EPR correlated atoms and manipulation of the other atom in the pair.

Matter-Wave Entanglement and Teleportation by Molecular Dissociation and Collisions

NASA Astrophysics Data System (ADS)

Opatrný, T.; Kurizki, G.

2001-04-01

We propose dissociation of cold diatomic molecules as a source of atom pairs with highly correlated (entangled) positions and momenta, approximating the original quantum state introduced by Einstein, Podolsky, and Rosen (EPR) [Phys. Rev. 47, 777 (1935)]. Wave packet teleportation is shown to be achievable by its collision with one of the EPR correlated atoms and manipulation of the other atom in the pair.

Bound and resonance states of positronic copper atoms

NASA Astrophysics Data System (ADS)

Yamashita, Takuma; Umair, Muhammad; Kino, Yasushi

2017-10-01

We report a theoretical calculation for the bound and S-wave resonance states of the positronic copper atom (e+Cu). A positron is a positively charged particle; therefore, a positronic atom has an attractive correlation between the positron and electron. A Gaussian expansion method is adopted to directly describe this correlation as well as the strong repulsive interaction with the nucleus. The correlation between the positron and electron is much more important than that between electrons in an analogous system of Cu-, although the formation of a positronium (Ps) in e+Cu is not expressed in the ground state structure explicitly. Resonance states are calculated with a complex scaling method and identified above the first excited state of the copper atom. Resonance states below Ps (n = 2) + Cu+ classified to a dipole series show agreement with a simple analytical law. Comparison of the resonance energies and widths of e+Cu with those of e+K, of which the potential energy of the host atom resembles that of e+Cu, reveals that the positions of the resonance for the e+Cu dipole series deviate equally from those of e+K.

Hydrogen atom transfer reactions in thiophenol: photogeneration of two new thione isomers.

PubMed

Reva, Igor; Nowak, Maciej J; Lapinski, Leszek; Fausto, Rui

2015-02-21

Photoisomerization reactions of monomeric thiophenol have been investigated for the compound isolated in low-temperature argon matrices. The initial thiophenol population consists exclusively of the thermodynamically most stable thiol form. Phototransformations were induced by irradiation of the matrices with narrowband tunable UV light. Irradiation at λ > 290 nm did not induce any changes in isolated thiophenol molecules. Upon irradiation at 290-285 nm, the initial thiol form of thiophenol converted into its thione isomer, cyclohexa-2,4-diene-1-thione. This conversion occurs by transfer of an H atom from the SH group to a carbon atom at the ortho position of the ring. Subsequent irradiation at longer wavelengths (300-427 nm) demonstrated that this UV-induced hydrogen-atom transfer is photoreversible. Moreover, upon irradiation at 400-425 nm, the cyclohexa-2,4-diene-1-thione product converts, by transfer of a hydrogen atom from the ortho to para position, into another thione isomer, cyclohexa-2,5-diene-1-thione. The latter thione isomer is also photoreactive and is consumed if irradiated at λ < 332 nm. The obtained results clearly show that H-atom-transfer isomerization reactions dominate the unimolecular photochemistry of thiophenol confined in a solid argon matrix. A set of low-intensity infrared bands, observed in the spectra of UV irradiated thiophenol, indicates the presence of a phenylthiyl radical with an H- atom detached from the SH group. Alongside the H-atom-transfer and H-atom-detachment processes, the ring-opening photoreaction occurred in cyclohexa-2,4-diene-1-thione by the cleavage of the C-C bond at the alpha position with respect to the thiocarbonyl C[double bond, length as m-dash]S group. The resulting open-ring conjugated thioketene adopts several isomeric forms, differing by orientations around single and double bonds. The species photogenerated upon UV irradiation of thiophenol were identified by comparison of their experimental infrared spectra with the spectra theoretically calculated for the candidate structures at the B3LYP/aug-cc-pVTZ level.

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces.

PubMed

Roy, S; Gruenbaum, S M; Skinner, J L

2014-11-14

Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural information of water near a membrane, it is useful to have a surface-selective technique that can probe only interfacial water molecules. One such technique is vibrational sum-frequency generation (VSFG) spectroscopy. As model systems for studying membrane headgroup/water interactions, in this paper we consider lipid and surfactant monolayers on water. We adopt a theoretical approach combining molecular dynamics simulations and phase-sensitive VSFG to investigate water structure near these interfaces. Our simulated spectra are in qualitative agreement with experiments and reveal orientational ordering of interfacial water molecules near cationic, anionic, and zwitterionic interfaces. OH bonds of water molecules point toward an anionic interface leading to a positive VSFG peak, whereas the water hydrogen atoms point away from a cationic interface leading to a negative VSFG peak. Coexistence of these two interfacial water species is observed near interfaces between water and mixtures of cationic and anionic lipids, as indicated by the presence of both negative and positive peaks in their VSFG spectra. In the case of a zwitterionic interface, OH orientation is toward the interface on the average, resulting in a positive VSFG peak.

Above-threshold scattering about a Feshbach resonance for ultracold atoms in an optical collider.

PubMed

Horvath, Milena S J; Thomas, Ryan; Tiesinga, Eite; Deb, Amita B; Kjærgaard, Niels

2017-09-06

Ultracold atomic gases have realized numerous paradigms of condensed matter physics, where control over interactions has crucially been afforded by tunable Feshbach resonances. So far, the characterization of these Feshbach resonances has almost exclusively relied on experiments in the threshold regime near zero energy. Here, we use a laser-based collider to probe a narrow magnetic Feshbach resonance of rubidium above threshold. By measuring the overall atomic loss from colliding clouds as a function of magnetic field, we track the energy-dependent resonance position. At higher energy, our collider scheme broadens the loss feature, making the identification of the narrow resonance challenging. However, we observe that the collisions give rise to shifts in the center-of-mass positions of outgoing clouds. The shifts cross zero at the resonance and this allows us to accurately determine its location well above threshold. Our inferred resonance positions are in excellent agreement with theory.Studies on energy-dependent scattering of ultracold atoms were previously carried out near zero collision energies. Here, the authors observe a magnetic Feshbach resonance in ultracold Rb collisions for above-threshold energies and their method can also be used to detect higher partial wave resonances.

Preliminary neutron crystallographic analysis of selectively CH3-protonated, deuterated rubredoxin from Pyrococcus furiosus

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

Weiss, Kevin L; Meilleur, Flora; Blakeley, Matthew

2008-01-01

Neutron crystallography is used to locate hydrogen atoms in biological materials and can distinguish between negatively scattering hydrogen and positively scattering deuterium substituted positions in isomorphous neutron structures. Recently, Hauptman and Langs (2003) have shown that neutron diffraction data can be used to solve macromolecular structures by direct methods and that solution is aided by the presence of negatively scattering hydrogen atoms in the structure. Selective labeling protocols allow the design and production of H/D-labeled macromolecular structures in which the ratio of hydrogen to deuterium atoms can be precisely controlled. We have applied methyl-selective labeling protocols to introduce (1H-delta methyl)-leucinemore » and (1H-gamma methyl)-valine into deuterated rubredoxin from Pyrococcus furiosus (PfRd). Here we report on the production, crystallization, and preliminary neutron analysis of the selectively CH3-protonated, deuterated PfRd sample, which provided a high quality neutron data set extending to 1.75 resolution at the new LADI-III instrument at the Insititut Laue-Langevin. Preliminary analysis of neutron density maps allows unambiguous assignment of the positions of hydrogen atoms at the methyl groups of the valine and leucine residues in the otherwise deuterated rubredoxin structure.« less

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-01

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ˜100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

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

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is similar to 100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit withmore » the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities. (C) 2015 AIP Publishing LLC.« less

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath.

PubMed

Rivera-Rivera, Luis A; Wagner, Albert F; Sewell, Thomas D; Thompson, Donald L

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

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

Rivera-Rivera, Luis A.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatzmore » function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane “simultaneously” colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.« less

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

PubMed

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

2008-09-25

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

Quantum-mechanical transport equation for atomic systems.

NASA Technical Reports Server (NTRS)

Berman, P. R.

1972-01-01

A quantum-mechanical transport equation (QMTE) is derived which should be applicable to a wide range of problems involving the interaction of radiation with atoms or molecules which are also subject to collisions with perturber atoms. The equation follows the time evolution of the macroscopic atomic density matrix elements of atoms located at classical position R and moving with classical velocity v. It is quantum mechanical in the sense that all collision kernels or rates which appear have been obtained from a quantum-mechanical theory and, as such, properly take into account the energy-level variations and velocity changes of the active (emitting or absorbing) atom produced in collisions with perturber atoms. The present formulation is better suited to problems involving high-intensity external fields, such as those encountered in laser physics.

The influence of droplet evaporation on fuel-air mixing rate in a burner

NASA Technical Reports Server (NTRS)

Komiyama, K.; Flagan, R. C.; Heywood, J. B.

1977-01-01

Experiments involving combustion of a variety of hydrocarbon fuels in a simple atmospheric pressure burner were used to evaluate the role of droplet evaporation in the fuel/air mixing process in liquid fuel spray flames. Both air-assist atomization and pressure atomization processes were studied; fuel/air mixing rates were determined on the basis of cross-section average oxygen concentrations for stoichiometric overall operation. In general, it is concluded that droplets act as point sources of fuel vapor until evaporation, when the fuel jet length scale may become important in determining nonuniformities of the fuel vapor concentration. In addition, air-assist atomizers are found to have short droplet evaporation times with respect to the duration of the fuel/air mixing process, while for the pressure jet atomizer the characteristic evaporation and mixing times are similar.

A high flux pulsed source of energetic atomic oxygen. [for spacecraft materials ground testing

NASA Technical Reports Server (NTRS)

Krech, Robert H.; Caledonia, George E.

1986-01-01

The design and demonstration of a pulsed high flux source of nearly monoenergetic atomic oxygen are reported. In the present test setup, molecular oxygen under several atmospheres of pressure is introduced into an evacuated supersonic expansion nozzle through a pulsed molecular beam valve. A 10J CO2 TEA laser is focused to intensities greater than 10 to the 9th W/sq cm in the nozzle throat, generating a laser-induced breakdown with a resulting 20,000-K plasma. Plasma expansion is confined by the nozzle geometry to promote rapid electron-ion recombination. Average O-atom beam velocities from 5-13 km/s at fluxes up to 10 to the 18th atoms/pulse are measured, and a similar surface oxygen enrichment in polyethylene samples to that obtained on the STS-8 mission is found.

Copernicus observations of interstellar absorption at Lyman alpha

NASA Technical Reports Server (NTRS)

Bohlin, R. C.

1975-01-01

Column densities NH of atomic hydrogen have been derived for 40 OB stars from spectral scans at Lyman alpha obtained by the Copernicus (OAO-3) satellite. The stars are all between 60 and 1100 pc away with a range of mean densities n sub H of 0.01 to 2.5 atoms cm-3. The gas to color-excess ratio in clouds varies from 1 to 3 times the mean outside of clouds. The presence of molecular hydrogen correlates with E(B-V), but the best tracer for H2 is atomic hydrogen. The mean density of the gas for all 40 stars is much smaller than the mean of 0.7 atoms cm-3 obtained from 21-cm observations, because the brightest stars with less than average amounts of matter in the line of sight were selected for observation.

The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.

PubMed

Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia

2015-04-21

A series of boron dipyrromethene (BODIPY) dyes (B1–B5) having H atoms at 2,6-positions or heavy-atom I at 2-/2,6-positions, and an ortho- or a para-COOH substituted phenyl moiety at the 8-position on the BODIPY core were synthesized and characterized. These organic dyes were applied for investigating the relationship between the BODIPY structure and the effectiveness of homogeneous and heterogeneous visible-light-driven hydrogen production as well as dye-sensitized solar cells (DSSCs). For the homogeneous photocatalytic hydrogen production systems with a cobaloxime catalyst, the efficiency of hydrogen production could be tuned by substituting with heavy atoms and varying carboxyl group orientations of BODIPYs. As a result, B5 containing two I atoms and an ortho-COOH anchoring group was the most active one (TONs = 197). The activity of hydrogen generation followed the order B5 > B3 > B2 > B1 = B4 = 0. An interesting “ortho-position effect” was observed in the present homogeneous systems, i.e., substitution groups were located at the ortho-position and higher hydrogen production activities were obtained. For the heterogeneous hydrogen production systems with a platinized TiO2 catalyst, the effectiveness of hydrogen evolution was highly influenced by the intersystem crossing efficiency, molar absorptivity and positions of the anchoring group of dyes. Thus, B3 having two core iodine atoms and a para-COOH group with TONs of 70 excelled other BODIPYs and the TONs of hydrogen generation showed the trend of B3 > B5 > B2 > B1 = B4 = 0. The results demonstrate that the present photocatalytic H2 production proceeds with higher efficiency and stability in the homogeneity than in the heterogeneity. In the case of DSSCs, the overall cell performance of BODIPY chromophores was highly dependent on both the absence or the presence of iodine atoms on the BODIPY core and –COOH anchoring positions. The B1–TiO2 system showed the best cell performance, because the most effective surface binding mode is allowed with this structure. This is also in contrast with the case of dye-sensitized solar H2 generation, in which B3 was the most efficient chromophore. The differences between dye-sensitized hydrogen-generating systems and DSSCs may be due to rates of electron transfer and the dye aggregation tendency.

Statistical clumped isotope signatures

PubMed Central

Röckmann, T.; Popa, M. E.; Krol, M. C.; Hofmann, M. E. G.

2016-01-01

High precision measurements of molecules containing more than one heavy isotope may provide novel constraints on element cycles in nature. These so-called clumped isotope signatures are reported relative to the random (stochastic) distribution of heavy isotopes over all available isotopocules of a molecule, which is the conventional reference. When multiple indistinguishable atoms of the same element are present in a molecule, this reference is calculated from the bulk (≈average) isotopic composition of the involved atoms. We show here that this referencing convention leads to apparent negative clumped isotope anomalies (anti-clumping) when the indistinguishable atoms originate from isotopically different populations. Such statistical clumped isotope anomalies must occur in any system where two or more indistinguishable atoms of the same element, but with different isotopic composition, combine in a molecule. The size of the anti-clumping signal is closely related to the difference of the initial isotope ratios of the indistinguishable atoms that have combined. Therefore, a measured statistical clumped isotope anomaly, relative to an expected (e.g. thermodynamical) clumped isotope composition, may allow assessment of the heterogeneity of the isotopic pools of atoms that are the substrate for formation of molecules. PMID:27535168

On solar radiation-driven surface transport of sodium atoms at Mercury

NASA Astrophysics Data System (ADS)

Ip, W.-H.

1990-06-01

The ballistic motion of the exospheric sodium atoms on the surface Mercury is modeled, taking into account the solar radiation pressure acceleration and partial surface thermal accommodation. The Monte Carlo simulations show that there should be a significant degree of limb brightening as well as brightness enhancement over the poles. To maintain the observed sodium optical emission, a surface production rate on the order of 5-9 x 10 to the 24th atoms/s is needed. It is also found that, under the present set of assumptions, a reasonable agreement can be reached between theoretical results and ground-based measurements for the dependence of the disk-averaged abundance of the sodium atoms on the solar radiation pressure acceleration. If the low-altitude portion of the planetary surface is shielded from the magnetospheric convective electric field, the effective loss rate of the sodium atoms via photoionization and magnetospheric pickup may be reduced to about 2 x 10 to the 24th atoms/s, with the polar regions acting as the main area of ion outflows.

Universal quantum gates for photon-atom hybrid systems assisted by bad cavities

PubMed Central

Wang, Guan-Yu; Liu, Qian; Wei, Hai-Rui; Li, Tao; Ai, Qing; Deng, Fu-Guo

2016-01-01

We present two deterministic schemes for constructing a CNOT gate and a Toffoli gate on photon-atom and photon-atom-atom hybrid quantum systems assisted by bad cavities, respectively. They are achieved by cavity-assisted photon scattering and work in the intermediate coupling region with bad cavities, which relaxes the difficulty of their implementation in experiment. Also, bad cavities are feasible for fast quantum operations and reading out information. Compared with previous works, our schemes do not need any auxiliary qubits and measurements. Moreover, the schematic setups for these gates are simple, especially that for our Toffoli gate as only a quarter wave packet is used to interact the photon with each of the atoms every time. These atom-cavity systems can be used as the quantum nodes in long-distance quantum communication as their relatively long coherence time is suitable for multi-time operations between the photon and the system. Our calculations show that the average fidelities and efficiencies of our two universal hybrid quantum gates are high with current experimental technology. PMID:27067992

The study of structures and properties of PdnHm(n=1-10, m=1,2) clusters by density functional theory

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Chen, Guo-Xiang; Zhang, Jian-Min; Wu, Hua

2018-04-01

The geometrical evolution, local relative stability, magnetism and charge transfer characteristics of PdnHm(n = 1-10, m = 1,2) have been systematically calculated by using density functional theory. The studied results show that the most stable geometries of PdnH and PdnH2 (n = 1-10) can be got by doping one or two H atoms on the sides of Pdn clusters except Pd6H and Pd6H2. It is found that doping one or two H atoms on Pdn clusters cannot change the basic framework of Pdn. The analysis of stability shows that Pd2H, Pd4H, Pd7H, Pd2H2, Pd4H2 and Pd7H2 clusters have higher local relative stability than neighboring clusters. The analysis of magnetic properties demonstrates that absorption of hydrogen atoms decreases the average atomic magnetic moments compared with pure Pdn clusters. More charges transfer from H atoms to Pd atoms for Pd6H and Pd6H2 clusters, demonstrating the adsorption of hydrogen atoms change from side adsorption to surface adsorption.

Pulsed source of energetic atomic oxygen

NASA Technical Reports Server (NTRS)

Caledonia, George E.; Krech, Robert H.

1987-01-01

A pulsed high flux source of nearly monoenergetic atomic oxygen was designed, built, and successfully demonstrated. Molecular oxygen at several atmospheres pressure is introduced into an evacuated supersonic expansion nozzle through a pulsed molecular beam valve. An 18 J pulsed CO2 TEA laser is focused to intensities greater than 10(9) W/sq cm in the nozzle throat to generate a laser-induced breakdown. The resulting plasma is heated in excess of 20,000 K by a laser supported detonation wave, and then rapidly expands and cools. Nozzle geometry confines the expansion to provide rapid electron-ion recombination into atomic oxygen. Average O atom beam velocities from 5 to 13 km/s were measured at estimated fluxes to 10(18) atoms per pulse. Preliminary materials testing has produced the same surface oxygen enrichment in polyethylene samples as obtained on the STS-8 mission. Scanning electron microscope examinations of irradiated polymer surfaces reveal an erosion morphology similar to that obtained in low Earth orbit, with an estimated mass removal rate of approx. 10(-24) cu cm/atom. The characteristics of the O atom source and the results of some preliminary materials testing studies are reviewed.

Atomic-Layer-Confined Doping for Atomic-Level Insights into Visible-Light Water Splitting.

PubMed

Lei, Fengcai; Zhang, Lei; Sun, Yongfu; Liang, Liang; Liu, Katong; Xu, Jiaqi; Zhang, Qun; Pan, Bicai; Luo, Yi; Xie, Yi

2015-08-03

A model of doping confined in atomic layers is proposed for atomic-level insights into the effect of doping on photocatalysis. Co doping confined in three atomic layers of In2S3 was implemented with a lamellar hybrid intermediate strategy. Density functional calculations reveal that the introduction of Co ions brings about several new energy levels and increased density of states at the conduction band minimum, leading to sharply increased visible-light absorption and three times higher carrier concentration. Ultrafast transient absorption spectroscopy reveals that the electron transfer time of about 1.6 ps from the valence band to newly formed localized states is due to Co doping. The 25-fold increase in average recovery lifetime is believed to be responsible for the increased of electron-hole separation. The synthesized Co-doped In2S3 (three atomic layers) yield a photocurrent of 1.17 mA cm(-2) at 1.5 V vs. RHE, nearly 10 and 17 times higher than that of the perfect In2S3 (three atomic layers) and the bulk counterpart, respectively. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry

DOE PAGES

Mooers, Blaine H. M.

2016-03-24

Using direct methods starting from random phases, the crystal structure of a 32-base-pair RNA (675 non-H RNA atoms in the asymmetric unit) was determined using only the native diffraction data (resolution limit 1.05 Å) and the computer program SIR2014. The almost three helical turns of the RNA in the asymmetric unit introduced partial or imperfect translational pseudosymmetry (TPS) that modulated the intensities when averaged by the lMiller indices but still escaped automated detection. Almost six times as many random phase sets had to be tested on average to reach a correct structure compared with a similar-sized RNA hairpin (27 nucleotides,more » 580 non-H RNA atoms) without TPS. Lastly, more sensitive methods are needed for the automated detection of partial TPS.« less

Atomic force microscopy analysis of different surface treatments of Ti dental implant surfaces

NASA Astrophysics Data System (ADS)

Bathomarco, Ti R. V.; Solorzano, G.; Elias, C. N.; Prioli, R.

2004-06-01

The surface of commercial unalloyed titanium, used in dental implants, was analyzed by atomic force microscopy. The morphology, roughness, and surface area of the samples, submitted to mechanically-induced erosion, chemical etching and a combination of both, were compared. The results show that surface treatments strongly influence the dental implant physical and chemical properties. An analysis of the length dependence of the implant surface roughness shows that, for scan sizes larger than 50 μm, the average surface roughness is independent of the scanning length and that the surface treatments lead to average surface roughness in the range of 0.37 up to 0.48 μm. It is shown that the implant surface energy is sensitive to the titanium surface area. As the area increases there is a decrease in the surface contact angle.

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

Jain, Richa Naja, E-mail: ltprichanaja@gmail.com; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

The electronic structure and hydrogen storage capability of Yttrium-doped BNNTs has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site in the center of the hexagonal ring with a binding energy of 0.8048eV. Decorating by Y makes the system half-metallic and magnetic with a magnetic moment of 1.0µ{sub B}. Y decorated Boron-Nitride (8,0) nanotube can adsorb up to five hydrogen molecules whose average binding energy is computed as 0.5044eV. All the hydrogen molecules are adsorbed with an average desorption temperature of 644.708 K. Taking that the Y atoms can be placed only in alternatemore » hexagons, the implied wt% comes out to be 5.31%, a relatively acceptable value for hydrogen storage materials. Thus, this system can serve as potential hydrogen storage medium.« less

Simulations of threshold displacement in beryllium

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

Jackson, Matthew L.; Culham Centre for Fusion Energy, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB; Fossati, Paul C. M.

Atomic scale molecular dynamics simulations of radiation damage have been performed on beryllium. Direct threshold displacement simulations along a geodesic projection of directions were used to investigate the directional dependence with a high spatial resolution. It was found that the directionally averaged probability of displacement increases from 0 at 35 eV, with the energy at which there is a 50% chance of a displacement occurring is 70 eV and asymptotically approaching 1 for higher energies. This is, however, strongly directionally dependent with a 50% probability of displacement varying from 35 to 120 eV, with low energy directions corresponding to the nearest neighbour directions.more » A new kinetic energy dependent expression for the average maximum displacement of an atom as a function of energy is derived which closely matches the simulated data.« less

Direct-methods structure determination of a trypanosome RNA-editing substrate fragment with translational pseudosymmetry

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

Mooers, Blaine H. M.

Using direct methods starting from random phases, the crystal structure of a 32-base-pair RNA (675 non-H RNA atoms in the asymmetric unit) was determined using only the native diffraction data (resolution limit 1.05 Å) and the computer program SIR2014. The almost three helical turns of the RNA in the asymmetric unit introduced partial or imperfect translational pseudosymmetry (TPS) that modulated the intensities when averaged by the lMiller indices but still escaped automated detection. Almost six times as many random phase sets had to be tested on average to reach a correct structure compared with a similar-sized RNA hairpin (27 nucleotides,more » 580 non-H RNA atoms) without TPS. Lastly, more sensitive methods are needed for the automated detection of partial TPS.« less

Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Hou, Yong; Fu, Yongsheng; Bredow, Richard; Kang, Dongdong; Redmer, Ronald; Yuan, Jianmin

2017-03-01

The average-atom model combined with the hyper-netted chain approximation is an efficient tool for electronic and ionic structure calculations for warm dense matter. Here we generalize this method in order to describe non-equilibrium states with different electron and ion temperature as produced in laser-matter interactions on ultra-short time scales. In particular, the electron-ion and ion-ion correlation effects are considered when calculating the electron structure. We derive an effective ion-ion pair-potential using the electron densities in the framework of temperature-depended density functional theory. Using this ion-ion potential we perform molecular dynamics simulations in order to determine the ionic transport properties such as the ionic diffusion coefficient and the shear viscosity through the ionic velocity autocorrelation functions.

Growth and characterization of LiInSe2 single crystals

NASA Astrophysics Data System (ADS)

Ma, Tianhui; Zhu, Chongqiang; Lei, Zuotao; Yang, Chunhui; Sun, Liang; Zhang, Hongchen

2015-04-01

Large and crack-free LiInSe2 single crystals were obtained by the vertical gradient freezing method with adding a temperature oscillation technology in a two-zone furnace. X-ray diffraction data showed that the pure LiInSe2 compound was synthesized. The grown crystals had different color depending on melt composition. The atomic ratios of elements of LiInSe2 crystals were obtained by an Inductively Coupled Plasma-Atomic Emission Spectrometry (ICP-AES), and the structural formula were calculated according to the relative contents of elements. The average absorption coefficients were estimated by using average reflection indices. The absorption coefficients of the thermal annealing samples are 0.6 cm-1 at 2-3 μm. The transparent range of our LiInSe2 crystals is from 0.6 μm to 13.5 μm.

Averaging in SU(2) open quantum random walk

NASA Astrophysics Data System (ADS)

Clement, Ampadu

2014-03-01

We study the average position and the symmetry of the distribution in the SU(2) open quantum random walk (OQRW). We show that the average position in the central limit theorem (CLT) is non-uniform compared with the average position in the non-CLT. The symmetry of distribution is shown to be even in the CLT.

{{\\rm{H}}}_{2}\\,X{}^{1}{{\\rm{\\Sigma }}}_{g}^{+}-c{}^{3}{{\\rm{\\Pi }}}_{u} Excitation by Electron Impact: Energies, Spectra, Emission Yields, Cross-sections, and H(1s) Kinetic Energy Distributions

NASA Astrophysics Data System (ADS)

Liu, Xianming; Shemansky, Donald E.; Yoshii, Jean; Liu, Melinda J.; Johnson, Paul V.; Malone, Charles P.; Khakoo, Murtadha A.

2017-10-01

The c{}3{{{\\Pi }}}u state of the hydrogen molecule has the second largest triplet-state excitation cross-section, and plays an important role in the heating of the upper thermospheres of outer planets by electron excitation. Precise energies of the H2, D2, and HD c{}3{{{\\Pi }}}u-(v,N) levels are calculated from highly accurate ab initio potential energy curves that include relativistic, radiative, and empirical non-adiabatic corrections. The emission yields are determined from predissociation rates and refined radiative transition probabilities. The excitation function and excitation cross-section of the c{}3{{{\\Pi }}}u state are extracted from previous theoretical calculations and experimental measurements. The emission cross-section is determined from the calculated emission yield and the extracted excitation cross-section. The kinetic energy (E k ) distributions of H atoms produced via the predissociation of the c{}3{{{\\Pi }}}u state, the c{}3{{{\\Pi }}}u- - b{}3{{{Σ }}}u+ dissociative emission by the magnetic dipole and electric quadrupole, and the c{}3{{{\\Pi }}}u - a{}3{{{Σ }}}g+ - b{}3{{{Σ }}}u+ cascade dissociative emission by the electric dipole are obtained. The predissociation of the c{}3{{{\\Pi }}}u+ and c{}3{{{\\Pi }}}u- states both produce H(1s) atoms with an average E k of ˜4.1 eV/atom, while the c{}3{{{\\Pi }}}u- - b{}3{{{Σ }}}u+ dissociative emissions by the magnetic dipole and electric quadrupole give an average E k of ˜1.0 and ˜0.8 eV/atom, respectively. The c{}3{{{\\Pi }}}u - a{}3{{{Σ }}}g+ - b{}3{{{Σ }}}u+ cascade and dissociative emission gives an average E k of ˜1.3 eV/atom. On average, each H2 excited to the c{}3{{{\\Pi }}}u state in an H2-dominated atmosphere deposits ˜7.1 eV into the atmosphere while each H2 directly excited to the a{}3{{{Σ }}}g+ and d{}3{{{\\Pi }}}u states contribute ˜2.3 and ˜3.3 eV, respectively, to the atmosphere. The spectral distribution of the calculated continuum emission arising from the X{}1{{{Σ }}}g+ - c{}3{{{\\Pi }}}u excitation is significantly different from that of direct a{}3{{{Σ }}}g+ or d{}3{{{\\Pi }}}u excitations.

Sequential desorption energy of hydrogen from nickel clusters

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

Deepika,; Kumar, Rakesh, E-mail: rakesh@iitrpr.ac.in; R, Kamal Raj.

2015-06-24

We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage andmore » regeneration of Hydrogen as a clean energy carrier.« less

Influence of Plasma Environment on K-Line Emission in Highly Ionized Iron Atoms Evaluated Using a Debye-Huckel Model

NASA Technical Reports Server (NTRS)

Deprince, J.; Fritzsche, S.; Kallman, T. R.; Palmeri, P.; Quinet, P.

2017-01-01

The influence of plasma environment on the atomic parameters associated with the K-vacancy states has been investigated theoretically for several iron ions. To do this, a time-averaged Debye-Huckel potential for both the electron-nucleus and electron-electron interactions has been considered in the framework of relativistic multiconfiguration Dirac-Fock computations. More particularly, the plasma screening effects on ionization potentials, K-thresholds, transition energies, and radiative rates have been estimated in the astrophysical context of accretion disks around black holes. In the present paper, we describe the behavior of those atomic parameters for Ne-, Na-, Ar-, and K-like iron ions.

Identification of interfaces involved in weak interactions with application to F-actin-aldolase rafts.

PubMed

Hu, Guiqing; Taylor, Dianne W; Liu, Jun; Taylor, Kenneth A

2018-03-01

Macromolecular interactions occur with widely varying affinities. Strong interactions form well defined interfaces but weak interactions are more dynamic and variable. Weak interactions can collectively lead to large structures such as microvilli via cooperativity and are often the precursors of much stronger interactions, e.g. the initial actin-myosin interaction during muscle contraction. Electron tomography combined with subvolume alignment and classification is an ideal method for the study of weak interactions because a 3-D image is obtained for the individual interactions, which subsequently are characterized collectively. Here we describe a method to characterize heterogeneous F-actin-aldolase interactions in 2-D rafts using electron tomography. By forming separate averages of the two constituents and fitting an atomic structure to each average, together with the alignment information which relates the raw motif to the average, an atomic model of each crosslink is determined and a frequency map of contact residues is computed. The approach should be applicable to any large structure composed of constituents that interact weakly and heterogeneously. Copyright © 2017 Elsevier Inc. All rights reserved.

Average structure and local configuration of excess oxygen in UO(2+x).

PubMed

Wang, Jianwei; Ewing, Rodney C; Becker, Udo

2014-03-19

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO(2+x). Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO(2+x) involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO(2+x).

Peculiarities of FeSi phonon spectrum induced by a change of atomic volume

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

Parshin, P. P., E-mail: Parshin-PP@nrcki.ru, E-mail: neupar45@yandex.ru; Chumakov, A. I.; Alekseev, P. A.

2016-12-15

We analyze in detail the results of experimental investigations of the evolution of the thermal vibration spectra for iron atoms in iron monosilicide FeSi depending on two external parameters, viz., temperature T (in the range 46–297 K at pressure P = 0.1 MPa) and pressure P (in the range 0.1 MPa–43 GPa at temperature T = 297 K), obtained by nuclear inelastic scattering of synchrotron radiation. The decrease of the atomic volume is accompanied by a rearrangement of the phonon spectrum, which is manifested, in particular, in the splitting of the low-energy peak in the spectrum and in an increasemore » of the energy for all phonons. The changes of the average energy of the iron atom vibrational spectrum and of the Debye energy with decreasing atomic volume are analyzed. Different versions of FeSi electron spectrum variation, which can be used to explain the observed phonon anomalies, are considered.« less

Velocity measurements by laser resonance fluorescence. [single atom diffusional motion

NASA Technical Reports Server (NTRS)

She, C. Y.; Fairbank, W. M., Jr.

1980-01-01

The photonburst correlation method was used to detect single atoms in a buffer gas. Real time flow velocity measurements with laser induced resonance fluorescence from single or multiple atoms was demonstrated and this method was investigated as a tool for wind tunnel flow measurement. Investigations show that single atoms and their real time diffusional motion on a buffer gas can be measured by resonance fluorescence. By averaging over many atoms, flow velocities up to 88 m/s were measured in a time of 0.5 sec. It is expected that higher flow speeds can be measured and that the measurement time can be reduced by a factor of 10 or more by careful experimental design. The method is clearly not ready for incorporation in high speed wind tunnels because it is not yet known whether the stray light level will be higher or lower, and it is not known what detection efficiency can be obtained in a wind tunnel situation.

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

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

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

2017-09-08

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

Catena-poly[[bis(1H-benzotriazole-kappaN3)cobalt(II)]-di-mu-tricyanomethanido-kappa2N:N'] and catena-poly[[bis(3,5-dimethyl-1H-pyrazole-kappaN2)manganese(II)]-di-mu-tricyanomethanido-kappa2N:N'].

PubMed

Shao, Ze-Huai; Luo, Jun; Cai, Rui-Fang; Zhou, Xi-Geng; Weng, Lin-Hong; Chen, Zhen-Xia

2004-06-01

Two new one-dimensional coordination polymers, viz. the title compounds, [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)](n), (I), and [Mn[C(CN)(3)](2)(C(5)H(8)N(2))(2)](n), (II), have been synthesized and characterized by X-ray diffraction. Both complexes consist of linear chains with double 1,5-tricyanomethanide bridges between neighbouring divalent metal ions. The Co and Mn atoms are located on centres of inversion. In (I), the coordination environment of the Co(II) atom is that of an elongated octahedron. The Co(II) atom is coordinated in the equatorial plane by four nitrile N atoms of four bridging tricyanomethanide ions, with Co-N distances of 2.106 (2) and 2.110 (2) A, and in the apical positions by two N atoms from the benzotriazole ligands, with a Co-N distance of 2.149 (2) A. The [Co[C(CN)(3)](2)(C(6)H(5)N(3))(2)] units form infinite chains extending along the a axis. These chains are crosslinked via a hydrogen bond between the uncoordinated nitrile N atom of a tricyanomethanide anion and the H atom on the uncoordinated N atom of a benzotriazole ligand from an adjacent chain, thus forming a three-dimensional network structure. In (II), the Mn(II) atom also adopts a slightly distorted octahedral geometry, with four nitrile N atoms of tricyanomethanide ligands [Mn-N = 2.226 (2) and 2.227 (2) A] in equatorial positions and two N atoms of the monodentate 3,5-dimethylpyrazole ligands [Mn-N = 2.231 (2) A] in the axial sites. In (II), one-dimensional polymeric chains extending along the b axis are formed, with tricyanomethanide anions acting as bidentate bridging ligands. A hydrogen bond between the uncoordinated nitrile N atom of the tricyanomethanide ligand and the H atom on the uncoordinated N atom of a 3,5-dimethylpyrazole group from a neighbouring chain links the molecule into a two-dimensional layered structure.

Influence of disorder on electromagnetically induced transparency in chiral waveguide quantum electrodynamics

NASA Astrophysics Data System (ADS)

Mirza, Imran M.; Schotland, John C.

2018-05-01

We study single photon transport in a one-dimensional disordered lattice of three-level atoms coupled to an optical waveguide. In particular, we study atoms of \\Lambda-type that are capable of exhibiting electromagnetically induced transparency (EIT) and separately consider disorder in the atomic positions and transition frequencies. We mainly address the question of how preferential emission into waveguide modes (chirality) can influence the formation of spatially localized states. Our work has relevance to experimental studies of cold atoms coupled to nanoscale waveguides and has possible applications to quantum communications.

Role of orbital overlap in atomic manipulation

NASA Astrophysics Data System (ADS)

Jarvis, Sam; Sweetman, Adam; Bamidele, Joseph; Kantorovich, Lev; Moriarty, Philip

2012-06-01

We conduct ab initio simulations illustrating that the ability to achieve atomic manipulation using a dynamic force microscope depends on the precise orientation of the dangling bond(s) at the tip apex and their charge density with respect to those of surface atoms. Using the Si(100)-c(4×2) surface as a prototype, we demonstrate that it is possible to select tip apices capable of performing atomic manipulation tasks which are unachievable using another choice of apex. Specific tip apices can be identified via examination of F(z) curves taken at different lateral positions.

Microgravity

NASA Image and Video Library

2001-01-24

An artist's concept of the Primary Atomic Clock Reference System (PARCS) plarned to fly on the International Space Station (ISS). PARCS will make even more accurate atomic time available to everyone, from physicists testing Einstein's Theory of Relativity, to hikers using the Global Positioning System to find their way. In ground-based atomic clocks, lasers are used to cool and nearly stop atoms of cesium whose vibrations are used as the time base. The microgravity of space will allow the atoms to be suspended in the clock rather than circulated in an atomic fountain, as required on Earth. PARCS is being developed by the Jet Propulsion Laboratory with principal investigators at the National Institutes of Standards and Technology and the University of Colorado, Boulder. See also No. 0103191

Osmium Atoms and Os2 Molecules Move Faster on Selenium-Doped Compared to Sulfur-Doped Boronic Graphenic Surfaces.

PubMed

Barry, Nicolas P E; Pitto-Barry, Anaïs; Tran, Johanna; Spencer, Simon E F; Johansen, Adam M; Sanchez, Ana M; Dove, Andrew P; O'Reilly, Rachel K; Deeth, Robert J; Beanland, Richard; Sadler, Peter J

2015-07-28

We deposited Os atoms on S- and Se-doped boronic graphenic surfaces by electron bombardment of micelles containing 16e complexes [Os(p-cymene)(1,2-dicarba-closo-dodecarborane-1,2-diselenate/dithiolate)] encapsulated in a triblock copolymer. The surfaces were characterized by energy-dispersive X-ray (EDX) analysis and electron energy loss spectroscopy of energy filtered TEM (EFTEM). Os atoms moved ca. 26× faster on the B/Se surface compared to the B/S surface (233 ± 34 pm·s(-1) versus 8.9 ± 1.9 pm·s(-1)). Os atoms formed dimers with an average Os-Os distance of 0.284 ± 0.077 nm on the B/Se surface and 0.243 ± 0.059 nm on B/S, close to that in metallic Os. The Os2 molecules moved 0.83× and 0.65× more slowly than single Os atoms on B/S and B/Se surfaces, respectively, and again markedly faster (ca. 20×) on the B/Se surface (151 ± 45 pm·s(-1) versus 7.4 ± 2.8 pm·s(-1)). Os atom motion did not follow Brownian motion and appears to involve anchoring sites, probably S and Se atoms. The ability to control the atomic motion of metal atoms and molecules on surfaces has potential for exploitation in nanodevices of the future.

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.

PubMed

Rahm, Martin; Hoffmann, Roald

2015-08-19

Following the work of L. C. Allen, this work begins by relating the central chemical concept of electronegativity with the average binding energy of electrons in a system. The average electron binding energy, χ̅, is in principle accessible from experiment, through photoelectron and X-ray spectroscopy. It can also be estimated theoretically. χ̅ has a rigorous and understandable connection to the total energy. That connection defines a new kind of energy decomposition scheme. The changing total energy in a reaction has three primary contributions to it: the average electron binding energy, the nuclear-nuclear repulsion, and multielectron interactions. This partitioning allows one to gain insight into the predominant factors behind a particular energetic preference. We can conclude whether an energy change in a transformation is favored or resisted by collective changes to the binding energy of electrons, the movement of nuclei, or multielectron interactions. For example, in the classical formation of H2 from atoms, orbital interactions dominate nearly canceling nuclear-nuclear repulsion and two-electron interactions. While in electron attachment to an H atom, the multielectron interactions drive the reaction. Looking at the balance of average electron binding energy, multielectron, and nuclear-nuclear contributions one can judge when more traditional electronegativity arguments can be justifiably invoked in the rationalization of a particular chemical event.

Threshold law for electron-atom impact ionization

NASA Technical Reports Server (NTRS)

Temkin, A.

1982-01-01

A derivation of the explicit form of the threshold law for electron impact ionization of atoms is presented, based on the Coulomb-dipole theory. The important generalization is made of using a dipole function whose moment is the dipole moment formed by an inner electron and the nucleus. The result is a modulated quasi-linear law for the yield of positive ions which applies to positron-atom impact ionization.

Recombination-enhanced surface expansion of clusters in intense soft x-ray laser pulses

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

Rupp, Daniela; Flückiger, Leonie; Adolph, Marcus

Here, we studied the nanoplasma formation and explosion dynamics of single large xenon clusters in ultrashort, intense x-ray free-electron laser pulses via ion spectroscopy. The simultaneous measurement of single-shot diffraction images enabled a single-cluster analysis that is free from any averaging over the cluster size and laser intensity distributions. The measured charge state-resolved ion energy spectra show narrow distributions with peak positions that scale linearly with final ion charge state. These two distinct signatures are attributed to highly efficient recombination that eventually leads to the dominant formation of neutral atoms in the cluster. The measured mean ion energies exceed themore » value expected without recombination by more than an order of magnitude, indicating that the energy release resulting from electron-ion recombination constitutes a previously unnoticed nanoplasma heating process. This conclusion is supported by results from semiclassical molecular dynamics simulations.« less

Structural disorder and elementary magnetic properties of triangular lattice ErMgGaO 4 single crystals

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

Cevallos, F. Alex; Stolze, Karoline; Cava, Robert J.

The single crystal growth, structure, and basic magnetic properties of ErMgGaO 4 are reported. The structure consists of triangular layers of magnetic ErO 6 octahedra separated by a double layer of randomly occupied non-magnetic (Ga,Mg)O 5 bipyramids. The Er atoms are positionally disordered. Magnetic measurements parallel and perpendicular to the c axis of a single crystal reveal dominantly antiferromagnetic interactions, with a small degree of magnetic anisotropy. A weighted average of the directional data suggests an antiferromagnetic Curie Weiss temperature of approximately -30 K. Below 10 K the temperature dependences of the inverse susceptibilities in the in-plane and perpendicular-to planemore » directions are parallel, indicative of an isotropic magnetic moment at low temperatures. In conclusion, no sign of magnetic ordering is observed above 1.8 K, suggesting that ErMgGaO 4 is a geometrically frustrated magnet.« less

Recombination-enhanced surface expansion of clusters in intense soft x-ray laser pulses

DOE PAGES

Rupp, Daniela; Flückiger, Leonie; Adolph, Marcus; ...

2016-10-07

Here, we studied the nanoplasma formation and explosion dynamics of single large xenon clusters in ultrashort, intense x-ray free-electron laser pulses via ion spectroscopy. The simultaneous measurement of single-shot diffraction images enabled a single-cluster analysis that is free from any averaging over the cluster size and laser intensity distributions. The measured charge state-resolved ion energy spectra show narrow distributions with peak positions that scale linearly with final ion charge state. These two distinct signatures are attributed to highly efficient recombination that eventually leads to the dominant formation of neutral atoms in the cluster. The measured mean ion energies exceed themore » value expected without recombination by more than an order of magnitude, indicating that the energy release resulting from electron-ion recombination constitutes a previously unnoticed nanoplasma heating process. This conclusion is supported by results from semiclassical molecular dynamics simulations.« less

Biosynthesis of Cu, ZVI, and Ag nanoparticles using Dodonaea viscosa extract for antibacterial activity against human pathogens

NASA Astrophysics Data System (ADS)

Kiruba Daniel, S. C. G.; Vinothini, G.; Subramanian, N.; Nehru, K.; Sivakumar, M.

2013-01-01

Biosynthesis of copper, zero-valent iron (ZVI), and silver nanoparticles using leaf extract of Dodonaea viscosa has been investigated in this report. There are no additional surfactants/polymers used as capping or reducing agents for these syntheses. The synthesized nanoparticles were characterized by UV-Vis spectroscopy, X-ray diffraction, atomic force microscopy, and high-resolution transmission electron microscopy. The phase analysis was performed using selected area electron diffraction. The pH dependence of surface plasmon resonance and subsequent size variation has been determined. The synthesized nanoparticles showed spherical morphology and the average size of 29, 27, and 16 nm for Cu, ZVI, and Ag nanoparticles, respectively. Finally, biosynthesized Cu, ZVI, and Ag nanoparticles were tested against human pathogens viz. Gram-negative Escherichia coli, Klebsiella pneumonia, Pseudomonas fluorescens and Gram-positive Staphylococcus aureus and Bacillus subtilis, and showed good antimicrobial activity.

Infinite charge mobility in muscovite at 300 K

NASA Astrophysics Data System (ADS)

Russell, F. Michael; Archilla, Juan F. R.; Frutos, Fabian; Medina-Carrasco, Santiago

2017-11-01

Evidence is presented for infinite charge mobility in natural crystals of muscovite mica at room temperature. Muscovite has a basic layered structure containing a flat monatomic sheet of potassium sandwiched between mirror silicate layers. It is an excellent electrical insulator. Studies of defects in muscovite crystals indicated that positive charge could propagate over great distances along atomic chains in the potassium sheets in the absence of an applied electric potential. The charge moved in association with anharmonic lattice excitations that moved at about sonic speed and created by nuclear recoil of the radioactive isotope 40K. This was verified by measuring currents passing through crystals when irradiated with energetic alpha particles at room temperature. The charge propagated more than 1000 times the range of the alpha particles of average energy and 250 times the range of channelling particles of maximum energy. The range is limited only by size of the crystal.

Structural disorder and elementary magnetic properties of triangular lattice ErMgGaO 4 single crystals

DOE PAGES

Cevallos, F. Alex; Stolze, Karoline; Cava, Robert J.

2018-03-23

The single crystal growth, structure, and basic magnetic properties of ErMgGaO 4 are reported. The structure consists of triangular layers of magnetic ErO 6 octahedra separated by a double layer of randomly occupied non-magnetic (Ga,Mg)O 5 bipyramids. The Er atoms are positionally disordered. Magnetic measurements parallel and perpendicular to the c axis of a single crystal reveal dominantly antiferromagnetic interactions, with a small degree of magnetic anisotropy. A weighted average of the directional data suggests an antiferromagnetic Curie Weiss temperature of approximately -30 K. Below 10 K the temperature dependences of the inverse susceptibilities in the in-plane and perpendicular-to planemore » directions are parallel, indicative of an isotropic magnetic moment at low temperatures. In conclusion, no sign of magnetic ordering is observed above 1.8 K, suggesting that ErMgGaO 4 is a geometrically frustrated magnet.« less

Quantum interference between two phonon paths and reduced heat transport in diamond lattice with atomic-scale planar defects

NASA Astrophysics Data System (ADS)

Kosevich, Yu. A.; Strelnikov, I. A.

2018-02-01

Destructive quantum interference between the waves propagating through laterally inhomogeneous layer can result in their total reflection, which in turn reduces energy flux carried by these waves. We consider the systems of Ge atoms, which fully or partly, in the chequer-wise order, fill a crystal plane in diamond-like Si lattice. We have revealed that a single type of the atomic defects, which are placed in identical positions in different unit cells in the defect crystal plane, can result in double transmission antiresonances of phonon wave packets. This new effect we relate with the complex structure of the diamond-like unit cell, which comprises two atoms in different positions and results in two distinct vibration resonances in two interfering phonon paths. We also consider the propagation of phonon wave packets in the superlatticies made of the defect planes, half-filled in the chequer-wise order with Ge atoms. We have revealed relatively broad phonon stop bands with center frequencies at the transmission antiresonances. We elaborate the equivalent analytical quasi-1D lattice model of the two phonon paths through the complex planar defect in the diamond-like lattice and describe the reduction of phonon heat transfer through the atomic-scale planar defects.

Nonmonotonic radial distribution of excited atoms in a positive column of pulsed direct currect discharges in helium

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

Barnat, E. V.; Kolobov, V. I.

2013-01-21

Nonmonotonic radial distributions of excited helium atoms have been experimentally observed in a positive column of pulsed helium discharges using planar laser induced fluorescence. Computational analysis of the discharge dynamics with a fluid plasma model confirms the experimental observations over a range of pressures and currents. The observed effect is attributed to the peculiarities of electron population-depopulation of the excited states during the 'dynamic discharge' conditions with strong modulations of the electric field maintaining the plasma.

Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures

NASA Astrophysics Data System (ADS)

Tang, Cui-Ming; Chen, Xiao-Xu; Cheng, Xin-Lu; Zhang, Chao-Yang; Lu, Zhi-Peng

2018-05-01

The thermite reaction at Al/CuO nano-interfaces is investigated with ab initio molecular dynamics calculations in canonical ensemble at 500 K, 800 K, 1200 K and 1500 K, respectively. The reaction process and reaction products are analyzed in terms of chemical bonds, average charge, time constants and total potential energy. The activity of the reactants enhances with increasing temperature, which induces a faster thermite reaction. The alloy reaction obviously expands outward at Cu-rich interface of Al/CuO system, and the reaction between Al and O atoms obviously expands outward at O-rich interface as temperature increases. Different reaction products are found at the outermost layer of different interfaces in the Al/CuO system. In generally, the average charge of the outer layer aluminum atoms (i.e., Al1, Al2, Al5 and Al6) increases with temperature. The potential energy of Al/CuO system decreases significantly, which indicates that drastic exothermic reaction occurs at the Al/CuO system. This research enhances fundamental understanding in temperature effect on the thermite reaction at atomic level, which can potentially open new possibilities for its industrial application.

Journal of Glenn T. Seaborg (Chairman, US Atomic Energy Commission, 1961 through 1971), July 1, 1961--December 31, 1961

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

Seaborg, G.T.

1989-01-01

This introduction to my journal of 1961--1971, covering my years of service as Chairman of the US Atomic Energy Commission, is written from the perspective of 1971, in order to reflect the attitudes expressed in my journal, which was written on a daily basis during that period. Thus, I express the points of view of that time rather than those of today (1988), which might occasionally be somewhat different. The journal consists of 25 volumes, averaging 700 pages each. This comprises about 15,000 items consisting of the approximately 4,000 daily journal entries and the average of about three attachments permore » day. The journal has three sections corresponding to each of the three presidents I served as chairman of the Atomic Energy Commission -- the first six volumes covering the John F. Kennedy years (February 1, 1961--November 22, 1963), the next 11 volumes covering the Lyndon B. Johnson years (November 22, 1963--January 20, 1969) and the final eight volumes, the Richard M. Nixon years and a few months of post-AEC chairman activities in Washington (January 20, 1969--November 6, 1971).« less

Journal of Glenn T. Seaborg, Chairman of the US Atomic Energy Commission, 1961--1971: Volume 1, February 1, 1961--June 30, 1961

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

Seaborg, G.T.

1989-01-01

This introduction to my journal of 1961--1971, covering my years of service as Chairman of the US Atomic Energy Commission, is written from the perspective of 1971, in order to reflect the attitudes expressed in my journal, which was written on a daily basis during that period. Thus, I express the points of view of that time rather than those of today (1988), which might occasionally be somewhat different. The journal consists of 25 volumes, averaging 700 pages each. This comprises about 15,000 items consisting of the approximately 4000 daily entries and the average of about three attachments per day.more » The journal has three sections corresponding to each of the three presidents I served as chairman of the Atomic Energy Commission -- the first six volumes covering the John F. Kennedy years (February 1, 1961--November 22, 1963), the next 11 volumes covering the Lyndon B. Johnson years (November 22, 1963--January 20, 1969) and the final eight volumes, the Richard M. Nixon years and a few months of post-AEC chairman activities in Washington (January 20, 1969--November 6, 1971.)« less