Holographic Reconstruction of Photoelectron Diffraction and Its Circular Dichroism for Local Structure Probing

NASA Astrophysics Data System (ADS)

Matsui, Fumihiko; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

The local atomic structure around a specific element atom can be recorded as a photoelectron diffraction pattern. Forward focusing peaks and diffraction rings around them indicate the directions and distances from the photoelectron emitting atom to the surrounding atoms. The state-of-the-art holography reconstruction algorithm enables us to image the local atomic arrangement around the excited atom in a real space. By using circularly polarized light as an excitation source, the angular momentum transfer from the light to the photoelectron induces parallax shifts in these diffraction patterns. As a result, stereographic images of atomic arrangements are obtained. These diffraction patterns can be used as atomic-site-resolved probes for local electronic structure investigation in combination with spectroscopy techniques. Direct three-dimensional atomic structure visualization and site-specific electronic property analysis methods are reviewed. Furthermore, circular dichroism was also found in valence photoelectron and Auger electron diffraction patterns. The investigation of these new phenomena provides hints for the development of new techniques for local structure probing.

Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

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

Guerra, T.; Azevedo, S.; Kaschny, J.R.

2017-04-15

Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities ofmore » the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.« less

Name that compound: The numbers game for CFCs, HFCs, HCFCs, and Halons

DOE Data Explorer

Blasing, T. J.; Jones, Sonja

2012-02-01

Chlorofluorocarbons (CFCs) contain Carbon and some combination of Fluorine and Chlorine atoms. Hydrofluorocarbons (HFCs) contain Hydrogen, Fluorine, and Carbon (no chlorine). Hydrochlorofluorocarbons (HCFCs) contain Hydrogen, Chlorine, Fluorine, and Carbon atoms. Hydrobromofluorocarbons (HBFCs) contain Hydrogen, Bromine, Fluorine, and Carbon atoms. Perfluorocarbons contain Fluorine, Carbon, and Bromine atoms, and some contain Chlorine and/or Hydrogen atoms. These compounds are often designated by a combination of letters and numbers (e.g., CFC-11, HCFC-142b). In the latter example, the lower-case b refers to an isomer, which has no relationship to the chemical formula (C2H3F2Cl), but designates a particular structural arrangement of the atoms included. For example, HCFC-142b identifies the isomer in which all three hydrogen atoms are attached to the same carbon atom, and the structural formula is written as CH3CF2Cl. By contrast, HCFC-142 (without the b) refers to an arrangement in which one carbon atom is attached to two hydrogen atoms and one chlorine atom, while the other carbon atom is attached to the third hydrogen atom and two fluorine atoms. Hence, it has a different structural formula (CH2ClCHF2).

Invited Article: Autonomous assembly of atomically perfect nanostructures using a scanning tunneling microscope

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

Celotta, Robert J., E-mail: robert.celotta@nist.gov, E-mail: joseph.stroscio@nist.gov; Hess, Frank M.; Rutter, Gregory M.

2014-12-15

A major goal of nanotechnology is to develop the capability to arrange matter at will by placing individual atoms at desired locations in a predetermined configuration to build a nanostructure with specific properties or function. The scanning tunneling microscope has demonstrated the ability to arrange the basic building blocks of matter, single atoms, in two-dimensional configurations. An array of various nanostructures has been assembled, which display the quantum mechanics of quantum confined geometries. The level of human interaction needed to physically locate the atom and bring it to the desired location limits this atom assembly technology. Here we report themore » use of autonomous atom assembly via path planning technology; this allows atomically perfect nanostructures to be assembled without the need for human intervention, resulting in precise constructions in shorter times. We demonstrate autonomous assembly by assembling various quantum confinement geometries using atoms and molecules and describe the benefits of this approach.« less

Biomolecular Chemistry of Isopropyl Fibrates

PubMed Central

Rath, Niharika; Kotheimer, Amenda; Miller, Chad; Zeller, Matthias; Rath, Nigam P.

2012-01-01

Isopropyl 2-[4-(4-chlorobenzoyl)-phenoxy]-2-methylpropanoic acid and isopropyl 2-(4-chlorophenoxy)-2-methylpropanoate, also known as fenofibrate and isopropyl clofibrate, are hypolipidemic agents of the fibrate family. In a previously reported triclinic structure of fenofibrate (polymorph I) the methyl groups of the isopropyl moiety (iPr) are located symmetrically about the carboxylate group. We report a new monoclinic form (polymorph II) of fenofibrate and a first structural description of isopropyl clofibrate, and in these the methyl groups are placed asymmetrically about the carboxylate group. In particular the dihedral (torsion) angle between the hydrogen atom on the secondary C and the C atom of the carboxyl group makes a 2.74° angle about the ester O-C bond in the symmetric fenofibrate structure of polymorph I, whereas the same dihedral angle is 45.94° in polymorph II and -30.9° in the crystal structure of isopropyl clofibrate. Gas phase DFT geometry minimizations of fenofibrate and isopropyl clofibrate result in lowest energy conformations for both molecules with a value of about ± 30° for this same angle between the O=C-O-C plane and the C-H bond of the iPr group. A survey of crystal structures containing an iPr ester group reveals that the asymmetric conformation is predominant. Although the hydrogen atom on the secondary C atom of the isopropyl group is located at a comparable distance from the carbonyl oxygen in the symmetric and asymmetric fenofibrate (2.52 and 2.28 Å) and the isopropyl clofibrate (2.36 Å) structures, this hydrogen atom participates in a puckered five membered ring arrangement in the latter two that is unlike the planar arrangement found in symmetric fenofibrate (polymorph I). Polar molecular surface area (PSA) values indicate fenofibrate and isopropyl clofibrate are less able to act as acceptors of hydrogen bonds than their corresponding acid derivatives. Surface area calculations show dynamic polar molecular surface area (PSAd) values of the iPr esters of the fibrates are lower than those of their acids, implying that the fibrates have better membrane permeability and a higher absorbability and hence are better prodrugs when these agents need to be orally administered. PMID:22246648

45 CFR 303.107 - Requirements for cooperative arrangements.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 45 Public Welfare 2 2010-10-01 2010-10-01 false Requirements for cooperative arrangements. 303.107... HUMAN SERVICES STANDARDS FOR PROGRAM OPERATIONS § 303.107 Requirements for cooperative arrangements. The State must ensure that all cooperative arrangements: (a) Contain a clear description of the specific...

Electron density distribution and disordered crystal structure of 15R-SiAlON, SiAl{sub 4}O{sub 2}N{sub 4}

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

Banno, Hiroki; Hanai, Takaaki; Asaka, Toru

2014-03-15

The crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} was characterized by laboratory X-ray powder diffraction (CuKα{sub 1}). The title compound is trigonal with space group R3-bar m. The hexagonal unit-cell dimensions (Z=3) are a=0.301332(3) nm, c=4.18616(4) nm and V=0.3291825(5) nm{sup 3}. The initial structural model was successfully derived by the charge-flipping method and further refined by the Rietveld method. The final structural model showed the positional disordering of one of the three (Si,Al) sites. The maximum-entropy method-based pattern fitting (MPF) method was used to confirm the validity of the split-atom model, in which conventional structure bias caused by assuming intensitymore » partitioning was minimized. The reliability indices calculated from the MPF were R{sub wp}=5.05%, S (=R{sub wp}/R{sub e})=1.21, R{sub p}=3.77%, R{sub B}=1.29% and R{sub F}=1.01%. The disordered crystal structure was successfully described by overlapping three types of domains with ordered atom arrangements. The distribution of atomic positions in one of the three types of domains can be achieved in the space group R3-bar m. The atom arrangements in the other two types of domains are noncentrosymmetrical with the space group R3m. These two structural configurations are related by the pseudo-symmetry inversion. -- Graphical abstract: A bird's eye view of electron densities up to 75.3% (0.133 nm{sup −3}) of the maximum on the plane parallel to (110) with the corresponding atomic arrangements of SiAl{sub 4}O{sub 2}N{sub 4}. Highlights: • Crystal structure of SiAl{sub 4}O{sub 2}N{sub 4} is determined by laboratory X-ray powder diffraction. • The atom arrangements are represented by the split-atom model. • The maximum-entropy method-based pattern fitting method is used to confirm the validity of the model. • The disordered structure is described by overlapping three types of domains with ordered atom arrangements.« less

High-resolution imaging of silicene on an Ag(111) surface by atomic force microscopy

NASA Astrophysics Data System (ADS)

Onoda, Jo; Yabuoshi, Keisuke; Miyazaki, Hiroki; Sugimoto, Yoshiaki

2017-12-01

Silicene, a two-dimensional (2D) honeycomb arrangement of Si atoms, is expected to have better electronic properties than graphene and has been mostly synthesized on Ag surfaces. Although scanning tunneling microscopy (STM) has been used for visualizing its atomic structure in real space, the interpretation of STM contrast is not straightforward and only the topmost Si atoms were observed on the (4 ×4 ) silicene/Ag(111) surface. Here, we demonstrate that high-resolution atomic force microscopy (AFM) can resolve all constituent Si atoms in the buckled honeycomb arrangement of the (4 ×4 ) silicene. Site-specific force spectroscopy attributes the origin of the high-resolution AFM images to chemical bonds between the AFM probe apex and the individual Si atoms on the (4 ×4 ) silicene. A detailed analysis of the geometric parameters suggests that the pulling up of lower-buckled Si atoms by the AFM tip could be a key for high-resolution AFM, implying a weakening of the Si-Ag interactions at the interface. We expect that high-resolution AFM will also unveil atomic structures of edges and defects of silicene, or other emerging 2D materials.

Atomic Structure. Independent Learning Project for Advanced Chemistry (ILPAC). Unit S2.

ERIC Educational Resources Information Center

Inner London Education Authority (England).

This unit on atomic structure is one of 10 first year units produced by the Independent Learning Project for Advanced Chemistry (ILPAC). The unit consists of two levels. Level one focuses on the atomic nucleus. Level two focuses on the arrangement of extranuclear electrons, approaching atomic orbitals through both electron bombardment and spectra.…

Three-dimensional atomic arrangement around active/inactive dopant sites in boron-doped diamond

NASA Astrophysics Data System (ADS)

Kato, Yukako; Tsujikawa, Daichi; Hashimoto, Yusuke; Yoshida, Taisuke; Fukami, Shun; Matsuda, Hiroyuki; Taguchi, Munetaka; Matsushita, Tomohiro; Daimon, Hiroshi

2018-06-01

Boron-doped diamond has received significant attention as an advanced material for power devices owing to its high breakdown characteristics. To control the characteristics of diamond related to band conduction, it is essential to determine the atomic structure around dopants and to develop a method of controlling the atomic arrangement around dopants. We measured the photoelectron diffraction of a boron-doped diamond using a display-type ellipsoidal mesh analyzer to examine the dopant sites in heavily boron-doped diamond. The B 1s photoelectron spectrum shows two peaks for different chemical bonding sites. These two dopant sites were identified as the substitutional and interstitial sites in diamond.

A Multiscale Approach to Characterize the Early Aggregation Steps of the Amyloid-Forming Peptide GNNQQNY from the Yeast Prion Sup-35

PubMed Central

Nasica-Labouze, Jessica; Meli, Massimiliano; Derreumaux, Philippe; Colombo, Giorgio; Mousseau, Normand

2011-01-01

The self-organization of peptides into amyloidogenic oligomers is one of the key events for a wide range of molecular and degenerative diseases. Atomic-resolution characterization of the mechanisms responsible for the aggregation process and the resulting structures is thus a necessary step to improve our understanding of the determinants of these pathologies. To address this issue, we combine the accelerated sampling properties of replica exchange molecular dynamics simulations based on the OPEP coarse-grained potential with the atomic resolution description of interactions provided by all-atom MD simulations, and investigate the oligomerization process of the GNNQQNY for three system sizes: 3-mers, 12-mers and 20-mers. Results for our integrated simulations show a rich variety of structural arrangements for aggregates of all sizes. Elongated fibril-like structures can form transiently in the 20-mer case, but they are not stable and easily interconvert in more globular and disordered forms. Our extensive characterization of the intermediate structures and their physico-chemical determinants points to a high degree of polymorphism for the GNNQQNY sequence that can be reflected at the macroscopic scale. Detailed mechanisms and structures that underlie amyloid aggregation are also provided. PMID:21625573

Formation mechanism of atomic cluster structures in Al-Mg alloy during rapid solidification processes

NASA Astrophysics Data System (ADS)

Liu, Feng-xiang; Liu, Rang-su; Hou, Zhao-yang; Liu, Hai-Rong; Tian, Ze-an; Zhou, Li-li

2009-02-01

The rapid solidification processes of Al 50Mg 50 liquid alloy consisting of 50,000 atoms have been simulated by using molecular dynamics method based on the effective pair potential derived from the pseudopotential theory. The formation mechanisms of atomic clusters during the rapid solidification processes have been investigated adopting a new cluster description method—cluster-type index method (CTIM). The simulated partial structure factors are in good agreement with the experimental results. And Al-Mg amorphous structure characterized with Al-centered icosahedral topological short-range order (SRO) is found to form during the rapid solidification processes. The icosahedral cluster plays a key role in the microstructure transition. Besides, it is also found that the size distribution of various clusters in the system presents a magic number sequence of 13, 19, 23, 25, 29, 31, 33, 37, …. The magic clusters are more stable and mainly correspond to the incompact arrangements of linked icosahedra in the form of rings, chains or dendrites. And each magic number point stands correspondingly for one certain combining form of icosahedra. This magic number sequence is different from that generated in the solidification structure of liquid Al and those obtained by methods of gaseous deposition and ionic spray, etc.

A Bibliography of Basic Books on Atomic Energy. Update.

ERIC Educational Resources Information Center

Atomic Energy Commission, Washington, DC. Office of Information Services.

This booklet, part of the United States Atomic Energy Commission's series of information booklets, lists selected commerically published books for the general public on atomic energy and closely related subjects. It includes annotated bibliographies for children (grade level indicated) and adults. The books are arranged by subject, alphabetized by…

Housing Arrangements among a National Sample of Adults with Chronic Schizophrenia Living in the United States: A Descriptive Study

ERIC Educational Resources Information Center

Tsai, Jack; Stroup, T. Scott; Rosenheck, Robert A.

2011-01-01

There has been no recent national description of where and with whom people with chronic mental illness reside. Using data from the Clinical Antipsychotic Trials of Intervention Effectiveness, the living arrangements of 1,446 clients with schizophrenia from 57 sites throughout the United States were characterized over 1 year. At baseline, 46% of…

Dipole-dipole interactions in a hot atomic vapor and in an ultracold gas of Rydberg atoms

NASA Astrophysics Data System (ADS)

Sautenkov, V. A.; Saakyan, S. A.; Bronin, S. Ya; Klyarfeld, A. B.; Zelener, B. B.; Zelener, B. V.

2018-01-01

In our paper ideal and non-ideal gas media of neutral atoms are analyzed. The first we discuss a dipole broadening of atomic transitions in excited dilute and dense metal vapors. Then the theoretical studies of the dipole-dipole interactions in dense ultracold gas of Rydberg atoms are considered. Possible future experiments on a base of our experimental arrangement are suggested.

76 FR 37343 - Proposed Subsequent Arrangement

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-27

... International Security, National Nuclear Security Administration, Department of Energy. ACTION: Proposed... arrangement under the Agreement for Cooperation Concerning Civil Uses of Nuclear Energy Between the Government... Peaceful Uses of Nuclear Energy Between the United States of America and the European Atomic Energy...

Visuo-spatial knowledge acquisition in individuals with Down syndrome: The role of descriptions and sketch maps.

PubMed

Meneghetti, Chiara; Lanfranchi, Silvia; Carretti, Barbara; Toffalini, Enrico

2017-04-01

Few studies on individuals with Down syndrome (DS) have explored how they learn space. The present study examines space learning from verbal descriptions in individuals with DS, and explores the role of external cues (such as a sketch map). Twenty-eight individuals with DS and 28 matched typically-developing (TD) children listened to route or survey descriptions with or without seeing a corresponding sketch map (Description+Sketch Map [D+SM] and Description alone [D], respectively). After hearing each description, they performed tasks that involved recognizing, arranging sequentially, and locating landmarks. The results showed that individuals with DS performed less well in recognizing landmarks and arranging them sequentially. The D+SM condition produced general benefits in both groups' accuracy, though the improvement in locating landmarks was greater in the TD than in the DS group. In both groups, the D+SM condition prompted a better performance than the D condition when participants arranged landmarks sequentially after hearing a description from a route perspective, but not from a survey perspective. Overall, our results show that individuals with DS benefited when a spatial description was associated with a corresponding sketch map, albeit to a lesser degree than TD children. The findings are discussed in the light of the literature on DS and on spatial cognition in the TD domain. Copyright © 2017 Elsevier Ltd. All rights reserved.

Mysteries of icosahedral quasicrystals: how are the atoms arranged?

PubMed

Ishimasa, Tsutomu

2016-07-01

Higher-dimensional structure analysis of quasicrystals is now possible. Yamada et al. [IUCrJ (2016), 3, 247-258] have solved the atomic structure of icosahedral ScZn7.33 including the characteristic imperfections.

The Periodic Pyramid

ERIC Educational Resources Information Center

Hennigan, Jennifer N.; Grubbs, W. Tandy

2013-01-01

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

Venous organization in the transverse foramen: dissection, histology, and magnetic resonance imaging.

PubMed

Magro, Elsa; Gentric, Jean-Christophe; Talagas, Matthieu; Alavi, Zarrin; Nonent, Michel; Dam-Hieu, Phong; Seizeur, Romuald

2015-07-01

The anatomical arrangement of the venous system within the transverse foramen is controversial; there is disagreement whether the anatomy consists of a single vertebral vein or a confluence of venous plexus. Precise knowledge of this arrangement is necessary in imaging when vertebral artery dissection is suspected, as well as in surgical approaches for the cervical spine. This study aimed to better explain anatomical organization of the venous system within the transverse foramen according to the Trolard hypothesis of a transverse vertebral sinus. This was an anatomical and radiological study. For the anatomical study, 10 specimens were analyzed after vascular injection. After dissection, histological cuts were prepared. For the radiological study, a high-resolution MRI study with 2D time-of-flight segment MR venography sequences was performed on 10 healthy volunteers. Vertebral veins are arranged in a plexiform manner within the transverse canal. This arrangement begins at the upper part of the transverse canal before the vertebral vein turns into a single vein along with the vertebral artery running from the transverse foramen of the C-6. This venous system runs somewhat ventrolaterally to the vertebral artery. In most cases, this arrangement is symmetrical and facilitates radiological readings. The anastomoses between vertebral veins and ventral longitudinal veins are uniform and arranged segmentally at each vertebra. These findings confirm recent or previous anatomical descriptions and invalidate others. It is hard to come up with a common description of the arrangement of vertebral veins. The authors suggest providing clinicians as well as anatomists with a well-detailed description of components essential to the understanding of this organization.

CALUTRON PLANT ARRANGEMENT

DOEpatents

Waite, L.O.

1959-06-01

A description is given of an arrangement for calutrons in which the tanks and magnets are placed alternately in a race track'' figure. Pump connections are through the floor to the pumps below where roughing and finishing headers are provided. The arrangement provides more efficient and exonomical operaton, economy of construction, and saving of space. (T.R.H.)

75 FR 62121 - Proposed Subsequent Arrangement

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-07

... Cooperation in the Peaceful Uses of Nuclear Energy Between the Government of the United States and the... Japan Concerning Peaceful Uses of Nuclear Energy. This subsequent arrangement concerns the retransfer of... segments, from Studsvik Nuclear AB, Nyk[ouml]ping, Sweden, to the Japan Atomic Energy Agency (JAEA), Tokai...

The Return of the Black Box

ERIC Educational Resources Information Center

Yayon, Malka; Scherz, Zahava

2008-01-01

"If protons, quarks, and other elementary particles are too small to be seen, how do scientists know they exist? And if these particles do exist, how can one estimate their size, structure, and or their arrangement in atoms?" These are some of the most frequently asked questions by students who study atomic theory. Atomic structure is an important…

Crystal faces of anhydrite (CaSO 4) and their preferential dissolution in aqueous solutions studied with AFM

NASA Astrophysics Data System (ADS)

Shindo, H.; Kaise, M.; Kondoh, H.; Nishihara, C.; Nozoye, H.

Structures of cleaved surfaces of anhydrite were studied with atomic force microscopy (AFM) before and after partial dissolution in aqueous solutions of NH 4Cl and NaHSO 4. Two crystal faces showed atom-resolved images just after cleavage, (100) and (010), of which the former was roughened by the dissolution, while step structures were developed on the latter. After dissolution, steplines ran along the a- and c-axes on the (010) face, while they ran in directions inclined to these axes before. It was revealed that the arrangement of dipoles is a key factor in determining stabilities of step structures on crystal faces. On the terraces, the arrangement of oxygen atoms of the sulfate groups and calcium ions were clearly observed.

Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications.

PubMed

Galek, Peter T A; Chisholm, James A; Pidcock, Elna; Wood, Peter A

2014-02-01

Statistical models to predict the number of hydrogen bonds that might be formed by any donor or acceptor atom in a crystal structure have been derived using organic structures in the Cambridge Structural Database. This hydrogen-bond coordination behaviour has been uniquely defined for more than 70 unique atom types, and has led to the development of a methodology to construct hypothetical hydrogen-bond arrangements. Comparing the constructed hydrogen-bond arrangements with known crystal structures shows promise in the assessment of structural stability, and some initial examples of industrially relevant polymorphs, co-crystals and hydrates are described.

Orbiter active thermal control system description

NASA Technical Reports Server (NTRS)

Laubach, G. E.

1975-01-01

A brief description of the Orbiter Active Thermal Control System (ATCS) including (1) major functional requirements of heat load, temperature control and heat sink utilization, (2) the overall system arrangement, and (3) detailed description of the elements of the ATCS.

Synthesis of two-dimensional TlxBi1−x compounds and Archimedean encoding of their atomic structure

PubMed Central

Gruznev, Dimitry V.; Bondarenko, Leonid V.; Matetskiy, Andrey V.; Mihalyuk, Alexey N.; Tupchaya, Alexandra Y.; Utas, Oleg A.; Eremeev, Sergey V.; Hsing, Cheng-Rong; Chou, Jyh-Pin; Wei, Ching-Ming; Zotov, Andrey V.; Saranin, Alexander A.

2016-01-01

Crystalline atomic layers on solid surfaces are composed of a single building block, unit cell, that is copied and stacked together to form the entire two-dimensional crystal structure. However, it appears that this is not an unique possibility. We report here on synthesis and characterization of the one-atomic-layer-thick TlxBi1−x compounds which display quite a different arrangement. It represents a quasi-periodic tiling structures that are built by a set of tiling elements as building blocks. Though the layer is lacking strict periodicity, it shows up as an ideally-packed tiling of basic elements without any skips or halting. The two-dimensional TlxBi1−x compounds were formed by depositing Bi onto the Tl-covered Si(111) surface where Bi atoms substitute appropriate amount of Tl atoms. Atomic structure of each tiling element as well as arrangement of TlxBi1−x compounds were established in a detail. Electronic properties and spin texture of the selected compounds having periodic structures were characterized. The shown example demonstrates possibility for the formation of the exotic low-dimensional materials via unusual growth mechanisms. PMID:26781340

From molecular to macroscopic via the rational design of a self-assembled 3D DNA crystal.

PubMed

Zheng, Jianping; Birktoft, Jens J; Chen, Yi; Wang, Tong; Sha, Ruojie; Constantinou, Pamela E; Ginell, Stephan L; Mao, Chengde; Seeman, Nadrian C

2009-09-03

We live in a macroscopic three-dimensional (3D) world, but our best description of the structure of matter is at the atomic and molecular scale. Understanding the relationship between the two scales requires a bridge from the molecular world to the macroscopic world. Connecting these two domains with atomic precision is a central goal of the natural sciences, but it requires high spatial control of the 3D structure of matter. The simplest practical route to producing precisely designed 3D macroscopic objects is to form a crystalline arrangement by self-assembly, because such a periodic array has only conceptually simple requirements: a motif that has a robust 3D structure, dominant affinity interactions between parts of the motif when it self-associates, and predictable structures for these affinity interactions. Fulfilling these three criteria to produce a 3D periodic system is not easy, but should readily be achieved with well-structured branched DNA motifs tailed by sticky ends. Complementary sticky ends associate with each other preferentially and assume the well-known B-DNA structure when they do so; the helically repeating nature of DNA facilitates the construction of a periodic array. It is essential that the directions of propagation associated with the sticky ends do not share the same plane, but extend to form a 3D arrangement of matter. Here we report the crystal structure at 4 A resolution of a designed, self-assembled, 3D crystal based on the DNA tensegrity triangle. The data demonstrate clearly that it is possible to design and self-assemble a well-ordered macromolecular 3D crystalline lattice with precise control.

Esperanzaite, NaCa2Al2(As5+O4)2F4(OH)*2H2O, a new mineral species from the La Esperanza mine, Mexico: descriptive mineralogy and atomic arrangement

USGS Publications Warehouse

Foord, E.E.; Hughes, J.M.; Cureton, F.; Maxwell, C.H.; Falster, A.U.; Sommer, A.J.; Hlava, P.F.

1999-01-01

Esperanzaite, ideally NaCa2Al2(As5+O4)2F4(OH)??2H2O, Z = 2, is a new mineral species from the La Esperanza mine, Durango State, Mexico. The mineral occurs as blue-green botryoidal crystalline masses on rhyolite, with separate spheres up to 1.5 mm in diameter. The Mohs hardness is 4 1/2 , and the specific gravity, 3.24 (obs.) and 3.36(3) (calc.). Optical properties were measured in 589 nm light. Esperanzaite is biaxial (-), X = Y = Z = colorless, ?? 1.580(1), ?? 1.588(1), and ?? 1.593(1); 2V(obs) is 74(1)??and 2V(calc) is 76.3??. The dispersion is medium, r < v, and the optic axes are oriented according to a ?? Z = +50.5??, b = Y, c ?? X = +35??. The strongest five X-ray-diffraction maxima in the powder pattern [d in A??(I)(hkl)] are: 2.966(100)(131, 311, 031), 3.527(90)(220), 2.700(90)(221,002,040), 5.364(80)(001,020) and 4.796(80)(011). Esperanzaite is monoclinic, a 9.687(5), b 10.7379(6), c 5.5523(7) A??, ?? 105.32(1)??, space group P21/m. The atomic arrangement of esperanzaite was solved by direct methods and Fourier analysis (R = 0.032). The Fundamental Building Block (FBB) is formed of [001] stacks of heteropolyhedral tetramers; the tetramers are formed of two arsenate tetrahedra and two Al octahedra, corner-linked in four-member rings. The FBBs are linked by irregular Na??5 and Ca??8 polyhedra.

Esperanzaite, NaCa(2)Al(2)(As(5+)O(4))[As(5+)O(3)(OH)](OH)(2)F(4)(H(2)O), A New Mineral From Mina La Esperanza, Mexico: Descriptive Mineralogy and Atomic Arrangement

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

Cureton, F.; Falster, A.U.; Foord, E.E.

1998-11-09

Esperanzaite, ideally NaCazA12(As5+0.i)[As5+03 (OH)] (OH)2FJH20), Z =2, is a new mineral from the Mina h Esperarq Durango State, Mexico. The mineral occurs as blue-green botryoidal crystalline masses on rhyolite, with separate spheres up to 1.5 mm Y Deceased in diameter. Mobs hardness is 4.5, specific gravity 3.240h, and 3.36( 3)C.IC. Optical properties were measured in 589 nm light. Esperanzaite is biaxial (-), .Y= Y = Z= colorless, a 1.580(1), ~ 1.588( 1), and y 1.593(1 ); 2V0hs is 74(1 ~ and 2 }'CUIC is 76.3". Dispersion is medium, r < v, and optic axes are oriented as a A Zmore » = +50.5o, b = Y, c P. X = +35". The five strongest X-ray diffraction maxima in the powder pattern are (~ /, hk~: 2.966,100, 13 i, 31 i, 031 ; 3.527,90, 220; 2.700,90,221,002, 040; 5.364>80, 001, 020; 4.796,80,011. Esperanzaite is monoclinic, u 9.687(5), b 10.7379(6), c 5.5523(7)& ~ 105.32( 1 )", space group P21/nz. The atomic arrangement of esperanzaite was solved by Direct Methods and Fourier analysis (R= 0.03 1). The Fundamental Building Block is formed of stacks of heteropolyhedral tetramers; the tetramers are formed of two arsenate tetrahedral and two Al octahedra, comer-linked in 4-member rings. The Fundamental Building Blocks are linked by irregular lda~j and Ca@ polyhedra.« less

Atomization of liquids in a Pease-Anthony Venturi scrubber. Part II. Droplet dispersion.

PubMed

Gonçalves, J A S; Costa, M A M; Aguiar, M L; Coury, J R

2004-12-10

Droplet distribution is of fundamental importance to the performance of a Venturi scrubber. Ensuring good liquid distribution can increase performance at minimal liquid usage. In this study, droplet dispersion in a rectangular Pease-Anthony Venturi scrubber, operating horizontally, was examined both theoretically and experimentally. The Venturi throat cross-section was 24 mm x 35 mm, and the throat length varied from 63 to 140 mm. Liquid was injected through a single orifice (1.0 mm diameter) on the throat wall. This arrangement allowed the study of the influence of jet penetration on droplet distribution. Gas velocity at the throat was 58.3 and 74.6 m/s, and the liquid flow rate was 286, 559 and 853 ml/min. A probe with a 2.7 mm internal diameter was used to isokinetically remove liquid from several positions inside the equipment. It was possible to study liquid distribution close to the injection point. A new model for droplet dispersion, which incorporates the new description of the jet atomization process developed by the present authors in the first article of this series, is proposed and evaluated. The model predicted well the experimental data.

Local structure controls the nonaffine shear and bulk moduli of disordered solids

NASA Astrophysics Data System (ADS)

Schlegel, M.; Brujic, J.; Terentjev, E. M.; Zaccone, A.

2016-01-01

Paradigmatic model systems, which are used to study the mechanical response of matter, are random networks of point-atoms, random sphere packings, or simple crystal lattices; all of these models assume central-force interactions between particles/atoms. Each of these models differs in the spatial arrangement and the correlations among particles. In turn, this is reflected in the widely different behaviours of the shear (G) and compression (K) elastic moduli. The relation between the macroscopic elasticity as encoded in G, K and their ratio, and the microscopic lattice structure/order, is not understood. We provide a quantitative analytical connection between the local orientational order and the elasticity in model amorphous solids with different internal microstructure, focusing on the two opposite limits of packings (strong excluded-volume) and networks (no excluded-volume). The theory predicts that, in packings, the local orientational order due to excluded-volume causes less nonaffinity (less softness or larger stiffness) under compression than under shear. This leads to lower values of G/K, a well-documented phenomenon which was lacking a microscopic explanation. The theory also provides an excellent one-parameter description of the elasticity of compressed emulsions in comparison with experimental data over a broad range of packing fractions.

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm.

PubMed

Jinnouchi, Ryosuke; Asahi, Ryoji

2017-09-07

Catalytic activities are often dominated by a few specific surface sites, and designing active sites is the key to realize high-performance heterogeneous catalysts. The great triumphs of modern surface science lead to reproduce catalytic reaction rates by modeling the arrangement of surface atoms with well-defined single-crystal surfaces. However, this method has limitations in the case for highly inhomogeneous atomic configurations such as on alloy nanoparticles with atomic-scale defects, where the arrangement cannot be decomposed into single crystals. Here, we propose a universal machine-learning scheme using a local similarity kernel, which allows interrogation of catalytic activities based on local atomic configurations. We then apply it to direct NO decomposition on RhAu alloy nanoparticles. The proposed method can efficiently predict energetics of catalytic reactions on nanoparticles using DFT data on single crystals, and its combination with kinetic analysis can provide detailed information on structures of active sites and size- and composition-dependent catalytic activities.

Time-resolved atomic inner-shell spectroscopy

NASA Astrophysics Data System (ADS)

Drescher, M.; Hentschel, M.; Kienberger, R.; Uiberacker, M.; Yakovlev, V.; Scrinzi, A.; Westerwalbesloh, Th.; Kleineberg, U.; Heinzmann, U.; Krausz, F.

2002-10-01

The characteristic time constants of the relaxation dynamics of core-excited atoms have hitherto been inferred from the linewidths of electronic transitions measured by continuous-wave extreme ultraviolet or X-ray spectroscopy. Here we demonstrate that a laser-based sampling system, consisting of a few-femtosecond visible light pulse and a synchronized sub-femtosecond soft X-ray pulse, allows us to trace these dynamics directly in the time domain with attosecond resolution. We have measured a lifetime of 7.9-0.9^{+1.0fs of M-shell vacancies of krypton in such a pump-probe experiment.}

76 FR 17406 - Proposed Subsequent Arrangement

Federal Register 2010, 2011, 2012, 2013, 2014

2011-03-29

... the Peaceful Uses of Nuclear Energy Between the European Atomic Energy Community (EURATOM) and the... America and the Government of Norway Concerning Peaceful Uses of Nuclear Energy. DATES: This subsequent... Peaceful Uses of Nuclear Energy. In accordance with section 131a. of the Atomic Energy Act of 1954, as...

Atomic-Resolution Spectrum Imaging of Semiconductor Nanowires.

PubMed

Zamani, Reza R; Hage, Fredrik S; Lehmann, Sebastian; Ramasse, Quentin M; Dick, Kimberly A

2018-03-14

Over the past decade, III-V heterostructure nanowires have attracted a surge of attention for their application in novel semiconductor devices such as tunneling field-effect transistors (TFETs). The functionality of such devices critically depends on the specific atomic arrangement at the semiconductor heterointerfaces. However, most of the currently available characterization techniques lack sufficient spatial resolution to provide local information on the atomic structure and composition of these interfaces. Atomic-resolution spectrum imaging by means of electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) is a powerful technique with the potential to resolve structure and chemical composition with sub-angstrom spatial resolution and to provide localized information about the physical properties of the material at the atomic scale. Here, we demonstrate the use of atomic-resolution EELS to understand the interface atomic arrangement in three-dimensional heterostructures in semiconductor nanowires. We observed that the radial interfaces of GaSb-InAs heterostructure nanowires are atomically abrupt, while the axial interface in contrast consists of an interfacial region where intermixing of the two compounds occurs over an extended spatial region. The local atomic configuration affects the band alignment at the interface and, hence, the charge transport properties of devices such as GaSb-InAs nanowire TFETs. STEM-EELS thus represents a very promising technique for understanding nanowire physical properties, such as differing electrical behavior across the radial and axial heterointerfaces of GaSb-InAs nanowires for TFET applications.

Pair distribution function analysis applied to decahedral gold nanoparticles

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

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

Guo, Yiming; Fredrickson, Daniel C.

Intermetallic crystal structures offer an enormous structural diversity, with an endless array of structural motifs whose connection to stability and physical properties are often mysterious. Making sense of the often complex crystal structures that arise here, developing a clear structural description, and identifying connections to other phases can be laborious and require an encyclopedic knowledge of structure types. In this Article, we present PRINCEPS, an algorithm based on a new coordination environment projection scheme that facilitates the structural analysis and comparison of such crystal structures. We demonstrate the potential of this approach by applying it to the complex Ce-Ni-Si ternarymore » system, whose 17 binary and 21 ternary phases would present a daunting challenge to one seeking to understand the system by manual inspection (but has nonetheless been well-described through the heroic efforts of previous researchers). With the help of PRINCEPS, most of the ternary phases in this system can be rationalized as intergrowths of simple structural fragments, and grouped into a handful of structural series (with some outliers). Lastly, these results illustrate how the PRINCEPS approach can be used to organize a vast collection of crystal structures into structurally meaningful families, and guide the description of complex atomic arrangements.« less

[Cu13 {S2 CNn Bu2 }6 (acetylide)4 ]+ : A Two-Electron Superatom.

PubMed

Chakrahari, Kiran Kumarvarma; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C W

2016-11-14

The first structurally characterized copper cluster with a Cu 13 centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu 13 (S 2 CN n Bu 2 ) 6 (C≡CR) 4 ](PF 6 ) (R=C(O)OMe, C 6 H 4 F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ 3  fashion, and each of the six square faces is bridged by a dithiolate ligand in μ 2 ,μ 2 fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu 13 clusters as two-electron superatoms, that is, a [Cu 13 ] 11+ core passivated by ten monoanionic ligands, with an a 1 HOMO containing two 1S jellium electrons. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Programmable Self-assembly of Hydrocarbon-capped Nanoparticles: Role of Chain Conformations

NASA Astrophysics Data System (ADS)

Waltmann, Curt; Horst, Nathan; Travesset, Alex

Nanoparticle superlattices (NPS), i.e. crystalline arrangements of nanoparticles, are materials with fascinating structures, which in many cases are not possible to attain from simple atoms or molecules. They also span a wide range of possible applications such as metamaterials, new energy sources, catalysis, and many others. In this talk, we present a theoretical and computational description of the self-assembly of nanoparticles with hydrocarbons as capping ligands. Usually, these systems have been described with hard sphere packing models. In this talk, we show that the conformations of the hydrocarbon chains play a fundamental role in determining the equilibrium phases, including and especially in binary systems. The work of CW was supported by a DOE-SULI internship from May-December 2016, and by NSF, DMR-CMMT 1606336 CDS&E: Design Principles for Ordering Nanoparticles into Super-crystals after January 1st.

PRINCEPS: A computer-based approach to the structural description and recognition of trends within structural databases, and its application to the Ce-Ni-Si System

DOE PAGES

Guo, Yiming; Fredrickson, Daniel C.

2016-04-01

Intermetallic crystal structures offer an enormous structural diversity, with an endless array of structural motifs whose connection to stability and physical properties are often mysterious. Making sense of the often complex crystal structures that arise here, developing a clear structural description, and identifying connections to other phases can be laborious and require an encyclopedic knowledge of structure types. In this Article, we present PRINCEPS, an algorithm based on a new coordination environment projection scheme that facilitates the structural analysis and comparison of such crystal structures. We demonstrate the potential of this approach by applying it to the complex Ce-Ni-Si ternarymore » system, whose 17 binary and 21 ternary phases would present a daunting challenge to one seeking to understand the system by manual inspection (but has nonetheless been well-described through the heroic efforts of previous researchers). With the help of PRINCEPS, most of the ternary phases in this system can be rationalized as intergrowths of simple structural fragments, and grouped into a handful of structural series (with some outliers). Lastly, these results illustrate how the PRINCEPS approach can be used to organize a vast collection of crystal structures into structurally meaningful families, and guide the description of complex atomic arrangements.« less

49 CFR 1331.1 - Form and content of application.

Code of Federal Regulations, 2010 CFR

2010-10-01

... of its or their functions and methods of operation, together with a description of the territorial scope of such operations, and a complete description of any working or other arrangement or relationship...

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

DOE PAGES

Celik, Fuat E.; Mavrikakis, Manos

2015-01-12

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of Surface and Subsurface Hydrogen on and in Au/Ni Near-Surface Alloys

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

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While themore » metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.« less

Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

NASA Astrophysics Data System (ADS)

Celik, Fuat E.; Mavrikakis, Manos

2015-10-01

Periodic, self-consistent DFT-GGA (PW91) calculations were used to study the interaction of hydrogen atoms with the (111) surfaces of substitutional near-surface alloys (NSAs) of Au and Ni with different surface layer compositions and different arrangements of Au atoms in the surface layer. The effect of hydrogen adsorption on the surface and in the first and second subsurface layers of the NSAs was studied. Increasing the Au content in the surface layer weakens hydrogen binding on the surface, but strengthens subsurface binding, suggesting that the distribution of surface and subsurface hydrogen will be different than that on pure Ni(111). While the metal composition of the surface layer has an effect on the binding energy of hydrogen on NSA surfaces, the local composition of the binding site has a stronger effect. For example, fcc hollow sites consisting of three Ni atoms bind H nearly as strongly as on Ni(111), and fcc sites consisting of three Au atoms bind H nearly as weakly as on Au(111). Sites with one or two Au atoms show intermediate binding energies. The preference of hydrogen for three-fold Ni hollow sites alters the relative stabilities of different surface metal atom arrangements, and may provide a driving force for adsorbate-induced surface rearrangement.

Metal-ligand bond directionality in the M2-NH3 complexes (M = Cu, Ag and Au)

NASA Astrophysics Data System (ADS)

Eskandari, K.; Ebadinejad, F.

2018-05-01

The metal-ligand bonds in the M2-NH3 complexes (M = Au, Ag and Cu) are directional and the M-M-N angles tend to be linear. Natural energy decomposition analysis (NEDA) and localised molecular orbital energy decomposition analysis (LMOEDA) approaches indicate that the metal-ligand bonds in these complexes are mainly electrostatic in nature, however, the electrostatic is not the cause of the linearity of M-M-N arrangements. Instead, NEDA shows that the charge transfer and core repulsion are mainly responsible for the directionality of these bonds. In the LMOEDA point of view, the repulsion term is the main reason for the linearity of these complexes. Interacting quantum atoms (IQA) analysis shows that inter-atomic and inter-fragment interactions favour the nonlinear arrangements; however, these terms are compensated by the atomic self-energies, which stabilise the linear structure.

New Hampshire VIEW (Vital Information for Education & Work). 1976 Revised Edition.

ERIC Educational Resources Information Center

Paul, Nicholas L.; Skinner, William R.

Designed as an aid to occupational guidance, this document contains 360 alphabetically arranged job descriptions. It is an update of the three-volume "New Hampshire Jobs" series published in 1973. Each job description sheet includes job title, "Dictionary of Occupational Titles" (DOT) number, brief description, skills required, appropriate…

Atomic level structural modulation during the structural relaxation and its effect on magnetic properties of Fe81Si4B10P4Cu1 nanocrystalline alloy

NASA Astrophysics Data System (ADS)

Cao, C. C.; Zhu, L.; Meng, Y.; Zhai, X. B.; Wang, Y. G.

2018-06-01

The evolution of local structure and defects in the Fe81Si4B10P4Cu1 amorphous alloy during the structural relaxation has been investigated by Mössbauer spectroscopy, positron annihilation lifetime spectroscopy and transmission electron microscopy to explore their effects on magnetic properties of the nanocrystalline. The atomic rearrangements at the early stage of the structural relaxation cause the density increase of the amorphous matrix, but the subsequent atomic rearrangements contribute to the transformation of Fe3B-like atomic arrangements to FeB-like ones with the temperature increasing. As the structural relaxation processes, the released Fe atoms both from Fe3B- and Fe3P-like atomic arrangements result in the formation of new Fe clusters and the increase of Fe-Fe coordination number in the existing Fe clusters and the nucleation sites for α-Fe gradually increase, both of which promote the crystallization. However, the homogeneity of amorphous matrix will be finally destroyed under excessive relaxation temperature, which coarsens nanograins during the crystallization instead. Therefore, soft magnetic properties of the Fe81Si4B10P4Cu1 nanocrystalline alloy can be improved by pre-annealing the amorphous precursor at an appropriate temperature due to the atomic level structural optimization.

Incorporation of rare earth elements in titanite: Stabilization of the A2/a dimorph by creation of antiphase boundaries

USGS Publications Warehouse

Hughes, J.M.; Bloodaxe, E.S.; Hanchar, J.M.; Foord, E.E.

1997-01-01

The atomic arrangement of a natural rare-earth-rich titanite and two synthetic rare-earth-doped titanites have been refined in space group A2/a, and the atomic arrangement of an undoped P21/a synthetic titanite was also refined for comparison. Previous work has shown that titanite possesses a domain structure, with domains formed of like-displaced Ti atoms in the [100] octahedral chains. P21/a titanite results when the crystal is formed of a single domain, but as Ti-reversal sites occur in the octahedral chain the apparent A2/a structure results from the average of antiphase domains. Antiphase boundaries occur at O1, which is alternately overbonded or underbonded at the boundaries, depending on the displacement of the neighboring Ti atoms. Type 2 antiphase boundaries exist where two Ti atoms are displaced away from the intervening O1 atom and are energetically unfavorable because of underbonding of that O1 atom. However, substitution of a trivalent rare earth element in the adjacent Ca2+ site relieves that underbonding, favoring the creation of type 2 antiphase boundaries and stabilization of the A2/a dimorph. The results of high-precision crystal structure analyses demonstrate that rare earth substituents for Ca stabilize the A2/a dimorph at lower substitution levels than required for octahedral substitutions.

Using Latex Balls and Acrylic Resin Plates to Investigate the Stacking Arrangement and Packing Efficiency of Metal Crystals

ERIC Educational Resources Information Center

Ohashi, Atsushi

2015-01-01

A high-school third-year or undergraduate first-semester general chemistry laboratory experiment introducing simple-cubic, face-centered cubic, body-centered cubic, and hexagonal closest packing unit cells is presented. Latex balls and acrylic resin plates are employed to make each atomic arrangement. The volume of the vacant space in each cell is…

Tetra-butyl-ammonium tetra-kis-(trimethyl-silanolato-κO)ferrate(III).

PubMed

Hay, Michael; Staples, Richard; Lee, Andre

2012-09-01

In the title salt, (C(16)H(36)N)[Fe(C(3)H(9)OSi)(4)], the cation contains a central N atom bonded to four n-butyl alkyl groups in a tetra-hedral arrangement, while the anion contains a central Fe(III) atom tetra-hedrally coordinated by four trimethyl-silanolate ligands.

Proven Partners: Business, Labor, and Community Colleges. AACJC Pocket Reader 1.

ERIC Educational Resources Information Center

Parnell, Dale; Yarrington, Roger

This booklet provides brief descriptions of cooperative arrangements between community colleges and local businesses, industries, and labor unions established to meet employee needs for training. Following an introduction which notes the importance of such arrangements, partnerships involving 38 community colleges in 23 states are described.…

Analysis of a combined refrigerator-generator space power system

NASA Technical Reports Server (NTRS)

Klann, J. L.

1973-01-01

Description of a single-shaft and a two-shaft rotating machinery arrangements using neon for application in a combined refrigerator-generator power system for space missions. The arrangements consist of combined assemblies of a power turbine, alternator, compressor, and cry-turbine with a single-stage radial-flow design. A computer program was prepared to study the thermodynamics of the dual system in the evaluation of its cryocooling/electric capacity and appropriate weight. A preliminary analysis showed that a two-shaft arrangement of the power- and refrigeration-loop rotating machinery provided better output capacities than a single-shaft arrangement, without prohibitive operating compromises.

The Con Edison Emergency Child Care Plan for Management Employees: Summary Plan Description.

ERIC Educational Resources Information Center

Consolidated Edison Co., Brooklyn, NY.

This summary plan description offers guidelines for participation in a pilot program that provides short-term emergency care for children of Con Edison managers who are under 13 years old. The plan offers professional, in-home child care that can be used when usual arrangements have collapsed. The summary plan description addresses the following…

Geometry dependent suppression of collective quantum jumps in Rydberg atoms

NASA Astrophysics Data System (ADS)

Lees, Eitan; Clemens, James

2015-05-01

We consider N driven, damped Rydberg atoms in different spatial arrangements. Treating the atoms as two-level systems we model the coupling to the environment via the Lehmberg-Agarwal master equation which interpolates between fully independent and fully collective spontaneous emission depending on the specific locations of the atoms. We also include a collective dipole-dipole energy shift in the excited Rydberg state which leads to collective quantum jumps in the atomic excitation when the system is driven off resonance. We show that the quantum jumps are suppressed as the system makes a transition from independent to collective emission as the spacing of a linear array of atoms is decreased below the emission wavelength.

Exotic chemical arrangements and magnetic moment evolution of NixPt1-x (0 ≤x≤ 1) nanoparticles

NASA Astrophysics Data System (ADS)

Mokkath, Junais Habeeb

2018-06-01

We present a systematic study on the chemical ordering pattern and the magnetic properties of NixPt1-x (0 ⩽ x≤ 1) nanoparticles having a size of 1.5 nm by means of an approach which combines basin hopping structure sampling technique and spin-polarized density functional theory. We found exotic chemical ordering patterns for different Ni/Pt ratios. In addition, we observed a sharp phase transition from non-magnetic to ferromagnetic behaviour around x = 67%. We show that this is a direct consequence of a unique atomic arrangement on the surface in which Ni atoms club together causing the strong Ni-Ni magnetic interaction. The observed magnetic properties are correlated to the electronic density of states.

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

SIRIUS. An automated method for the analysis of the preferred packing arrangements between protein groups.

PubMed

Singh, J; Thornton, J M

1990-02-05

Automated methods have been developed to determine the preferred packing arrangement between interacting protein groups. A suite of FORTRAN programs, SIRIUS, is described for calculating and analysing the geometries of interacting protein groups using crystallographically derived atomic co-ordinates. The programs involved in calculating the geometries search for interacting pairs of protein groups using a distance criterion, and then calculate the spatial disposition and orientation of the pair. The second set of programs is devoted to analysis. This involves calculating the observed and expected distributions of the angles and assessing the statistical significance of the difference between the two. A database of the geometries of the 400 combinations of side-chain to side-chain interaction has been created. The approach used in analysing the geometrical information is illustrated here with specific examples of interactions between side-chains, peptide groups and particular types of atom. At the side-chain level, an analysis of aromatic-amino interactions, and the interactions of peptide carbonyl groups with arginine residues is presented. At the atomic level the analyses include the spatial disposition of oxygen atoms around tyrosine residues, and the frequency and type of contact between carbon, nitrogen and oxygen atoms. This information is currently being applied to the modelling of protein interactions.

Chiral Gold Nanoclusters: Atomic Level Origins of Chirality.

PubMed

Zeng, Chenjie; Jin, Rongchao

2017-08-04

Chiral nanomaterials have received wide interest in many areas, but the exact origin of chirality at the atomic level remains elusive in many cases. With recent significant progress in atomically precise gold nanoclusters (e.g., thiolate-protected Au n (SR) m ), several origins of chirality have been unveiled based upon atomic structures determined by using single-crystal X-ray crystallography. The reported chiral Au n (SR) m structures explicitly reveal a predominant origin of chirality that arises from the Au-S chiral patterns at the metal-ligand interface, as opposed to the chiral arrangement of metal atoms in the inner core (i.e. kernel). In addition, chirality can also be introduced by a chiral ligand, manifested in the circular dichroism response from metal-based electronic transitions other than the ligand's own transition(s). Lastly, the chiral arrangement of carbon tails of the ligands has also been discovered in a very recent work on chiral Au 133 (SR) 52 and Au 246 (SR) 80 nanoclusters. Overall, the origins of chirality discovered in Au n (SR) m nanoclusters may provide models for the understanding of chirality origins in other types of nanomaterials and also constitute the basis for the development of various applications of chiral nanoparticles. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Beyond mean-field effects in Bloch Oscillations of cold atoms in an optical cavity

NASA Astrophysics Data System (ADS)

Venkatesh Balasubramanian, Prasanna; O'Dell, Duncan

2012-06-01

In our earlier publication [1] we proposed using Bloch oscillations of cold atoms inside an Fabry-Perot resonator for sensitive measurements of force. The analysis in [1] was performed using a coherent mean-field description for the atoms and the light. In the current work we extend this description substantially by including the effects of fluctuations in both the atomic and light fields. This analysis is used to set realistic limits on the precision to which the force can be measured. We also make contact with the optomechanical description of the combined atom-cavity system which has proved so successful for describing recent pioneering experiments [2].[4pt] [1] B. Prasanna Venkatesh et al, Phys. Rev. A 80, 063834 (2009).[0pt] [2] S. Gupta et al, Phys. Rev. Lett. 99, 213601 (2007); F.Brennecke et al, Science 322, 235 (2008).

Classical And Quantum Rainbow Scattering From Surfaces

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

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

2011-06-01

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

Kinetic and spectral descriptions of autoionization phenomena associated with atomic processes in plasmas

NASA Astrophysics Data System (ADS)

Jacobs, Verne L.

2017-06-01

This investigation has been devoted to the theoretical description and computer modeling of atomic processes giving rise to radiative emission in energetic electron and ion beam interactions and in laboratory plasmas. We are also interested in the effects of directed electron and ion collisions and of anisotropic electric and magnetic fields. In the kinetic-theory description, we treat excitation, de-excitation, ionization, and recombination in electron and ion encounters with partially ionized atomic systems, including the indirect contributions from processes involving autoionizing resonances. These fundamental collisional and electromagnetic interactions also provide particle and photon transport mechanisms. From the spectral perspective, the analysis of atomic radiative emission can reveal detailed information on the physical properties in the plasma environment, such as non-equilibrium electron and charge-state distributions as well as electric and magnetic field distributions. In this investigation, a reduced-density-matrix formulation is developed for the microscopic description of atomic electromagnetic interactions in the presence of environmental (collisional and radiative) relaxation and decoherence processes. Our central objective is a fundamental microscopic description of atomic electromagnetic processes, in which both bound-state and autoionization-resonance phenomena can be treated in a unified and self-consistent manner. The time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix approach are developed in a unified and self-consistent manner. This is necessary for our ultimate goal of a systematic and self-consistent treatment of non-equilibrium (possibly coherent) atomic-state kinetics and high-resolution (possibly overlapping) spectral-line shapes. We thereby propose the introduction of a generalized collisional-radiative atomic-state kinetics model based on a reduced-density-matrix formulation. It will become apparent that the full atomic data needs for the precise modeling of extreme non-equilibrium plasma environments extend beyond the conventional radiative-transition-probability and collisional-cross-section data sets.

Effect of the interface on the mechanical properties and thermal conductivity of bismuth telluride films

NASA Astrophysics Data System (ADS)

Lai, Tang-Yu; Wang, Kuan-Yu; Fang, Te-Hua; Huang, Chao-Chun

2018-02-01

Bismuth telluride (Bi2Te3) is a type of thermoelectric material used for energy generation that does not cause pollution. Increasing the thermoelectric conversion efficiency (ZT) is one of the most important steps in the development of thermoelectric components. In this study, we use molecular dynamics to investigate the mechanical properties and thermal conductivity of quintuple layers of Bi2Te3 nanofilms with different atomic arrangements at the interface and study the effects of varying layers, angles, and grain boundaries. The results indicate that the Bi2Te3 nanofilm perfect substrate has the ideal Young’s modulus and thermal conductivity, and the maximum yield stress is observed for a thickness of ∼90 Å. As the interface changed, the structural disorder of atomic arrangement affected the mechanical properties; moreover, the phonons encounter lattice disordered atomic region will produce scattering reduce heat conduction. The results of this investigation are helpful for the application of Bi2Te3 nanofilms as thermoelectric materials.

Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

NASA Astrophysics Data System (ADS)

Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

2011-08-01

The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

Entropic Comparison of Atomic-Resolution Electron Tomography of Crystals and Amorphous Materials.

PubMed

Collins, S M; Leary, R K; Midgley, P A; Tovey, R; Benning, M; Schönlieb, C-B; Rez, P; Treacy, M M J

2017-10-20

Electron tomography bears promise for widespread determination of the three-dimensional arrangement of atoms in solids. However, it remains unclear whether methods successful for crystals are optimal for amorphous solids. Here, we explore the relative difficulty encountered in atomic-resolution tomography of crystalline and amorphous nanoparticles. We define an informational entropy to reveal the inherent importance of low-entropy zone-axis projections in the reconstruction of crystals. In turn, we propose considerations for optimal sampling for tomography of ordered and disordered materials.

A unified convention for biological assemblies with helical symmetry

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

Tsai, Chung-Jung, E-mail: tsaic@mail.nih.gov; Nussinov, Ruth; Sackler School of Medicine, Tel Aviv University, Tel Aviv 69978

A new representation of helical structure by four parameters, [n{sub 1}, n{sub 2}, twist, rise], is able to generate an entire helical construct from asymmetric units, including cases of helical assembly with a seam. Assemblies with helical symmetry can be conveniently formulated in many distinct ways. Here, a new convention is presented which unifies the two most commonly used helical systems for generating helical assemblies from asymmetric units determined by X-ray fibre diffraction and EM imaging. A helical assembly is viewed as being composed of identical repetitive units in a one- or two-dimensional lattice, named 1-D and 2-D helical systems,more » respectively. The unification suggests that a new helical description with only four parameters [n{sub 1}, n{sub 2}, twist, rise], which is called the augmented 1-D helical system, can generate the complete set of helical arrangements, including coverage of helical discontinuities (seams). A unified four-parameter characterization implies similar parameters for similar assemblies, can eliminate errors in reproducing structures of helical assemblies and facilitates the generation of polymorphic ensembles from helical atomic models or EM density maps. Further, guidelines are provided for such a unique description that reflects the structural signature of an assembly, as well as rules for manipulating the helical symmetry presentation.« less

A beachhead on the island of stability

DOE PAGES

Oganessian, Yuri Ts.; Rykaczewski, Krzysztof P.

2015-01-01

Remember learning the periodic table of elements in high school? Our chemistry teachers explained that the chemical properties of elements come from the electronic shell structure of atoms. Furthermore, our physics teachers enriched that picture of the atomic world by introducing us to isotopes and the Segrè chart of nuclides, which arranges them by proton number Z and neutron number N.

Atom-by-atom assembly of defect-free one-dimensional cold atom arrays.

PubMed

Endres, Manuel; Bernien, Hannes; Keesling, Alexander; Levine, Harry; Anschuetz, Eric R; Krajenbrink, Alexandre; Senko, Crystal; Vuletic, Vladan; Greiner, Markus; Lukin, Mikhail D

2016-11-25

The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a platform for the deterministic preparation of regular one-dimensional arrays of individually controlled cold atoms. In our approach, a measurement and feedback procedure eliminates the entropy associated with probabilistic trap occupation and results in defect-free arrays of more than 50 atoms in less than 400 milliseconds. The technique is based on fast, real-time control of 100 optical tweezers, which we use to arrange atoms in desired geometric patterns and to maintain these configurations by replacing lost atoms with surplus atoms from a reservoir. This bottom-up approach may enable controlled engineering of scalable many-body systems for quantum information processing, quantum simulations, and precision measurements. Copyright © 2016, American Association for the Advancement of Science.

Deep space network Mark 4A description

NASA Technical Reports Server (NTRS)

Wallace, R. J.; Burt, R. W.

1986-01-01

The general system configuration for the Mark 4A Deep Space Network is described. The arrangement and complement of antennas at the communications complexes and subsystem equipment at the signal processing centers are described. A description of the Network Operations Control Center is also presented.

Colleges or Universities with L.D. Programs.

ERIC Educational Resources Information Center

Association for Children and Adults with Learning Disabilities, Pittsburgh, PA.

The listing describes approximately 50 colleges and universities with programs for learning disabled (LD) students. Descriptions are arranged alphabetically by state and include the college's name, address, telephone number, name of contact person, and brief description. Among services listed are textbooks on cassette; academic, career, and…

Man and the Environment. A Bibliography of Selected Publications of the United Nations System 1946-1971.

ERIC Educational Resources Information Center

Winton, Harry N. M., Comp.

Publication of the international agencies of the United Nations system, thru 1971, that refer to man, world natural resources, the environment and population trends are arranged according to subject matter. Within most categories, entries are arranged by geographical area. Descriptive annotations are provided for each of the more than 1200…

Ab Initio Studies of Metal Hexaboride Materials

NASA Astrophysics Data System (ADS)

Schmidt, Kevin M.

Metal hexaborides are refractory ceramics with several qualities relevant to materials design, such as low work functions, high hardness, low thermal expansion coefficients, and high melting points, among many other properties of interest for industrial applications. Thermal and mechanical stability is a common feature provided by the covalently-bonded network boron atoms, and electronic properties can vary significantly with the resident metal. While these materials are currently employed as electron emitters and abrasives, promising uses of these materials also include catalytic applications for chemical dissociation reactions of various molecules such as hydrogen, water and carbon monoxide, for example. However, these extensions require a thorough understanding of particular mechanical and electronic properties. This dissertation is a collection of studies focused on understanding the behavior of metal hexaboride materials using computational modeling methods to investigate materials properties of these from both classical and quantum mechanical points of view. Classical modeling is performed using molecular dynamics methods with interatomic potentials obtained from density functional theory (DFT) calculations. Atomic mean-square displacements from the quasi-harmonic approximation and lattice energetic data are produced with DFT for developing the potentials. A generalized method was also developed for the inversion of cohesive energy curves of crystalline materials; pairwise interatomic potentials are extracted using detailed geometrical descriptions of the atomic interactions and a list of atomic displacements and degeneracies. The surface structure of metal hexaborides is studied with DFT using several model geometries to describe the terminal cation layouts, and these provide a basis for further studies on metal hexaboride interactions with hydrogen. The surface electronic structure calculations show that segregated regions of metal and boron-terminations produce the lowest energies for di-cations of CaB6, SrB6 and BaB6, while tri-valent LaB6 minimizes its surface energy by arranging the metal ions in parallel rows on the surface. Studies involving hydrogen suggest that a single molecule per surface unit-cell is possible, and evidence is given for a dissociative adsorption pathway. Ternary mixtures of metal hexaborides containing two alkaline-earth cations in each crystal are also investigated with electronic structure methods. Multiple geometries are used to understand how spatial arrangements of cations within the mixture can affect properties related to stability. Bond-lengths within the boron framework are found to be heavily dependent upon the local cation environment, and energies taken at absolute zero suggest certain stoichiometries naturally lead to phase splitting.

On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome

DTIC Science & Technology

2017-01-10

benchmarks of conformational sampling methods and their all-atom force fields plus solvent descriptions to accurately model structural transitions on a...atom simulations of proteins is the replacement of explicit water interactions with a continuum description of treating implicitly the bulk physical... structure was reported by Amarasinghe and coworkers (Leung et al., 2015) of the Ebola nucleoprotein NP in complex with a 28-residue peptide extracted

Poly[[sesqui[mu2-1,4-bis(imidazol-1-ylmethyl)benzene-kappa(2)N:N'](carbonato-kappa(2)O,O')copper(II)] 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate].

PubMed

Dai, Yu-Mei; Tang, En; Huang, Jin-Feng; Yang, Qiu-Yan

2008-10-01

The asymmetric unit of the title compound, {[Cu(CO(3))(C(14)H(14)N(4))(1.5)] x 0.5 C(14)H(14)N(4) x 5 H(2)O}(n), contains one Cu(II) cation in a slightly distorted square-pyramidal coordination environment, one CO(3)(2-) anion, one full and two half 1,4-bis(imidazol-1-ylmethyl)benzene (bix) ligands, one half-molecule of which is uncoordinated, and five uncoordinated water molecules. One of the coordinated bix ligands and the uncoordinated bix molecule are situated about centers of symmetry, located at the centers of the benzene rings. The coordinated bix ligands link the copper(II) ions into a [Cu(bix)(1.5)](n) molecular ladder. These molecular ladders do not form interpenetrated ladders but are arranged in an ABAB parallel terrace, i.e. with the ladders arranged one above another, with sequence A translated with respect to B by 8 A. To best of our knowledge, this arrangement has not been observed in any of the molecular ladder frameworks synthesized to date. The coordination environment of the Cu(II) atom is completed by two O atoms of the CO(3)(2-) anion. The framework is further strengthened by extensive O-H...O and O-H...N hydrogen bonds involving the water molecules, the O atoms of the CO(3)(2-) anion and the N atoms of the bix ligands. This study describes the first example of a molecular ladder coordination polymer based on bix and therefore demonstrates further the usefulness of bix as a versatile multidentate ligand for constructing coordination polymers with interesting architectures.

AUTOMATIC AIR BURST DIRECTION FINDER

DOEpatents

Allard, G.A.

1952-01-31

This patent application describes an atomic explosion direction indicator comprising a geometric heat-scorchable indicating surface symmetrical about an axis, elevation and azimuth markings on the heat scorchable surface, and an indicating rod at the axis of said surface arranged to cast a shadow hereon, whereby heat from an atomic explosion will scorch a pattern on said surface indicative of the azimuth and elevation of said explosion.

Tetra­butyl­ammonium tetra­kis­(trimethyl­silanolato-κO)ferrate(III)

PubMed Central

Hay, Michael; Staples, Richard; Lee, Andre

2012-01-01

In the title salt, (C16H36N)[Fe(C3H9OSi)4], the cation contains a central N atom bonded to four n-butyl alkyl groups in a tetra­hedral arrangement, while the anion contains a central FeIII atom tetra­hedrally coordinated by four trimethyl­silanolate ligands. PMID:22969479

48 CFR 32.102 - Description of contract financing methods.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Description of contract financing methods. (a) Advance payments are advances of money by the Government to a... payments based on costs are made on the basis of costs incurred by the contractor as work progresses under..., contract financing. When appropriate, contract statements of work and pricing arrangements must permit...

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

PubMed

McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

2007-09-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

Physics with Trapped Antihydrogen

NASA Astrophysics Data System (ADS)

Charlton, Michael

2017-04-01

For more than a decade antihydrogen atoms have been formed by mixing antiprotons and positrons held in arrangements of charged particle (Penning) traps. More recently, magnetic minimum neutral atom traps have been superimposed upon the anti-atom production region, promoting the trapping of a small quantity of the antihydrogen yield. We will review these advances, and describe some of the first physics experiments performed on anrtihydrogen including the observation of the two-photon 1S-2S transition, invesigation of the charge neutrailty of the anti-atom and studies of the ground state hyperfine splitting. We will discuss the physics motivations for undertaking these experiments and describe some near-future initiatives.

Thermal Entanglement Between Atoms in the Four-Cavity Linear Chain Coupled by Single-Mode Fibers

NASA Astrophysics Data System (ADS)

Wang, Jun-Biao; Zhang, Guo-Feng

2018-05-01

Natural thermal entanglement between atoms of a linear arranged four coupled cavities system is studied. The results show that there is no thermal pairwise entanglement between atoms if atom-field interaction strength f or fiber-cavity coupling constant J equals to zero, both f and J can induce thermal pairwise entanglement in a certain range. Numerical simulations show that the nearest neighbor concurrence C A B is always greater than alternate concurrence C A C in the same condition. In addition, the effect of temperature T on the entanglement of alternate qubits is much stronger than the nearest neighbor qubits.

Effect of edge defects on band structure of zigzag graphene nanoribbons

NASA Astrophysics Data System (ADS)

Wadhwa, Payal; Kumar, Shailesh; Dhilip Kumar, T. J.; Shukla, Alok; Kumar, Rakesh

2018-04-01

In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp3 to sp2 hybridized carbon atoms. On the basis of theoretical analyses, bandgap values of ZGNRs are found to be strongly dependent on the relative arrangement of sp3 to sp2 hybridized carbon atoms at the edges for a defect concentration; so the findings would greatly help in understanding the bandgap of nanoribbons for their electronic applications.

Atomic configurations at InAs partial dislocation cores associated with Z-shape faulted dipoles.

PubMed

Li, Luying; Gan, Zhaofeng; McCartney, Martha R; Liang, Hanshuang; Yu, Hongbin; Gao, Yihua; Wang, Jianbo; Smith, David J

2013-11-15

The atomic arrangements of two types of InAs dislocation cores associated by a Z-shape faulted dipole are observed directly by aberration-corrected high-angle annular-dark-field imaging. Single unpaired columns of different atoms in a matrix of dumbbells are clearly resolved, with observable variations of bonding lengths due to excess Coulomb force from bare ions at the dislocation core. The corresponding geometric phase analysis provides confirmation that the dislocation cores serve as origins of strain field inversion while stacking faults maintain the existing strain status.

Rydberg blockade in three-atom systems

NASA Astrophysics Data System (ADS)

Barredo, Daniel; Ravets, Sylvain; Labuhn, Henning; Beguin, Lucas; Vernier, Aline; Chicireanu, Radu; Nogrette, Florence; Lahaye, Thierry; Browaeys, Antoine

2014-05-01

The control of individual neutral atoms in arrays of optical tweezers is a promising avenue for quantum science and technology. Here we demonstrate unprecedented control over a system of three Rydberg atoms arranged in linear and triangular configurations. The interaction between Rydberg atoms results in the observation of an almost perfect van der Waals blockade. When the single-atom Rabi frequency for excitation to the Rydberg state is comparable to the interaction energy, we directly observe the anisotropy of the interaction between nD-states. Using the independently measured two-body interaction energy shifts we fully reproduce the dynamics of the three-atom system with a model based on a master equation without any adjustable parameter. Combined with our ability to trap single atoms in arbitrary patterns of 2D arrays of up to 100 traps separated by a few microns, these results are very promising for a scalable implementation of quantum simulation of frustrated quantum magnetism with Rydberg atoms.

Programmable solid state atom sources for nanofabrication.

PubMed

Han, Han; Imboden, Matthias; Stark, Thomas; del Corro, Pablo G; Pardo, Flavio; Bolle, Cristian A; Lally, Richard W; Bishop, David J

2015-06-28

In this paper we discuss the development of a MEMS-based solid state atom source that can provide controllable atom deposition ranging over eight orders of magnitude, from ten atoms per square micron up to hundreds of atomic layers, on a target ∼1 mm away. Using a micron-scale silicon plate as a thermal evaporation source we demonstrate the deposition of indium, silver, gold, copper, iron, aluminum, lead and tin. Because of their small sizes and rapid thermal response times, pulse width modulation techniques are a powerful way to control the atomic flux. Pulsing the source with precise voltages and timing provides control in terms of when and how many atoms get deposited. By arranging many of these devices into an array, one has a multi-material, programmable solid state evaporation source. These micro atom sources are a complementary technology that can enhance the capability of a variety of nano-fabrication techniques.

Discovery of superconductivity in quasicrystal.

PubMed

Kamiya, K; Takeuchi, T; Kabeya, N; Wada, N; Ishimasa, T; Ochiai, A; Deguchi, K; Imura, K; Sato, N K

2018-01-11

Superconductivity is ubiquitous as evidenced by the observation in many crystals including carrier-doped oxides and diamond. Amorphous solids are no exception. However, it remains to be discovered in quasicrystals, in which atoms are ordered over long distances but not in a periodically repeating arrangement. Here we report electrical resistivity, magnetization, and specific-heat measurements of Al-Zn-Mg quasicrystal, presenting convincing evidence for the emergence of bulk superconductivity at a very low transition temperature of [Formula: see text] K. We also find superconductivity in its approximant crystals, structures that are periodic, but that are very similar to quasicrystals. These observations demonstrate that the effective interaction between electrons remains attractive under variation of the atomic arrangement from periodic to quasiperiodic one. The discovery of the superconducting quasicrystal, in which the fractal geometry interplays with superconductivity, opens the door to a new type of superconductivity, fractal superconductivity.

Atomic structure of nano voids in irradiated 3C-SiC

NASA Astrophysics Data System (ADS)

Lin, Yan-Ru; Chen, Liu-Gu; Hsieh, Cheng-Yo; Hu, Alice; Lo, Sheng-Chuan; Chen, Fu-Rong; Kai, Ji-Jung

2018-01-01

It is important to understand the atomic structure of defect clusters in SiC, a promising material for nuclear application. In this study, we have directly observed and identified nano voids in ion irradiated 3C-SiC at 800 °C, 20 dpa through ABF and HAADF STEM images. A quantitative method was used to analyze HAADF images in which atomic columns with a difference in the number of atoms could be identified and scattered intensities can be computed. Our result shows that these voids are composed of atomic vacancies in an octahedral arrangement. The density of the void was measured by STEM to be 9.2 × 1019m-3 and the size was ∼1.5 nm.

"Electronium": A Quantum Atomic Teaching Model.

ERIC Educational Resources Information Center

Budde, Marion; Niedderer, Hans; Scott, Philip; Leach, John

2002-01-01

Outlines an alternative atomic model to the probability model, the descriptive quantum atomic model Electronium. Discusses the way in which it is intended to support students in learning quantum-mechanical concepts. (Author/MM)

Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulations.

PubMed

Gumbart, James C; Beeby, Morgan; Jensen, Grant J; Roux, Benoît

2014-02-01

Bacteria face the challenging requirement to maintain their shape and avoid rupture due to the high internal turgor pressure, but simultaneously permit the import and export of nutrients, chemical signals, and virulence factors. The bacterial cell wall, a mesh-like structure composed of cross-linked strands of peptidoglycan, fulfills both needs by being semi-rigid, yet sufficiently porous to allow diffusion through it. How the mechanical properties of the cell wall are determined by the molecular features and the spatial arrangement of the relatively thin strands in the larger cellular-scale structure is not known. To examine this issue, we have developed and simulated atomic-scale models of Escherichia coli cell walls in a disordered circumferential arrangement. The cell-wall models are found to possess an anisotropic elasticity, as known experimentally, arising from the orthogonal orientation of the glycan strands and of the peptide cross-links. Other features such as thickness, pore size, and disorder are also found to generally agree with experiments, further supporting the disordered circumferential model of peptidoglycan. The validated constructs illustrate how mesoscopic structure and behavior emerge naturally from the underlying atomic-scale properties and, furthermore, demonstrate the ability of all-atom simulations to reproduce a range of macroscopic observables for extended polymer meshes.

Quantum Conductance in Metal Nanowires

NASA Astrophysics Data System (ADS)

Ugarte, Daniel

2004-03-01

Quantum Conductance in Metal Nanowires D. Ugarte Brazilian National Synchrotron Light Laboratory C.P. 6192, 13084-971 Campinas SP, Brazil. Electrical transport properties of metallic nanowires (NWs) have received great attention due to their quantum conductance behavior. Atomic scale wires can be generated by stretching metal contacts; during the elongation and just before rupture, the NW conductance shows flat plateaus and abrupt jumps of approximately a conductance quantum. In this experiments, both the NW atomic arrangement and conductance change simultaneously, making difficult to discriminate electronic and structural effects. In this work, the atomic structure of NWs was studied by time-resolved in situ experiments in a high resolution transmission electron microscope, while their electrical properties using an UHV mechanically controllable break junction (MCBJ). From the analysis of numerous HRTEM images and videos, we have deduced that metal (Au, Ag, Pt, etc.) junctions generated by tensile deformation are crystalline and free of defects. The neck structure is strongly dependent on the surface properties of the analyzed metal, this was verified by comparing different metal NWs (Au, Ag, Cu), which have similar atomic structure (FCC), but show very different faceting patterns. The correlation between the observed structural and transport properties of NW points out that the quantum conductance behavior is defined by preferred atomic arrangement at the narrowest constriction. In the case of magnetic (ex. Fe,Co,Ni) or quasi-magnetic (ex. Pd) wires, we have observed that one-atom-thick structures show a conductance of half the quantum as expected for a fully spin polarized current. This phenomenon seems to occur spontaneously for magnetic suspended atom-chains in zero magnetic field and at room temperature. These results open new opportunities for spin control in nanostructures. Funded by FAPESP, LNLS and CNPq.

Principle and Reconstruction Algorithm for Atomic-Resolution Holography

NASA Astrophysics Data System (ADS)

Matsushita, Tomohiro; Muro, Takayuki; Matsui, Fumihiko; Happo, Naohisa; Hosokawa, Shinya; Ohoyama, Kenji; Sato-Tomita, Ayana; Sasaki, Yuji C.; Hayashi, Kouichi

2018-06-01

Atomic-resolution holography makes it possible to obtain the three-dimensional (3D) structure around a target atomic site. Translational symmetry of the atomic arrangement of the sample is not necessary, and the 3D atomic image can be measured when the local structure of the target atomic site is oriented. Therefore, 3D local atomic structures such as dopants and adsorbates are observable. Here, the atomic-resolution holography comprising photoelectron holography, X-ray fluorescence holography, neutron holography, and their inverse modes are treated. Although the measurement methods are different, they can be handled with a unified theory. The algorithm for reconstructing 3D atomic images from holograms plays an important role. Although Fourier transform-based methods have been proposed, they require the multiple-energy holograms. In addition, they cannot be directly applied to photoelectron holography because of the phase shift problem. We have developed methods based on the fitting method for reconstructing from single-energy and photoelectron holograms. The developed methods are applicable to all types of atomic-resolution holography.

Thorium Copper Phosphides: More Diverse Metal-Phosphorus and Phosphorus-Phosphorus Interactions than U analogues

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

Jin, Geng Bang; Malliakas, Christos D.; Lin, Jian

To explore the chemical analogy between thorium and heavier actinides in soft anionic environments, three new thorium phosphides (ThCuP 2, beta-ThCu 2P 2, and ThCu 5P 3) have been prepared through solid-state reactions using CuI as a reaction promoter. The structure of ThCuP 2 can be described as a filled UTe 2-type with both dimeric P 2 4- and monomeric P 3- anions, in which Th is coordinated by eight P atoms in a bicapped trigonal prismatic arrangement and Cu is tetrahedrally coordinated by four P atoms. β-ThCu 2P 2 contains only P 3- anions and is isostructural with BaCumore » 2S 2. In this structure, Th is coordinated by seven P atoms in monocapped trigonal prismatic geometry and Cu is tetrahedrally coordinated by four P atoms. ThCu 5P 3 adopts the YCo 5P 3-type structure consisting of P 3- anions. This structure contains Th atoms coordinated by six P atoms in a trigonal prismatic arrangement and Cu atoms that are either tetrahedrally coordinated by four P atoms or square pyramidally coordinated by five P atoms. Electric resistivity measurements and electronic structure calculations on β-ThCu 2P 2 indicate a metal. These new compounds may be charge-balanced and formulated as Th 4+Cu +(P 2 4-) 1/2P 3-, Th 4+(Cu +) 2(P 3-) 2, and Th 4+(Cu +) 5(P 3-) 3, respectively. The structural, bonding, and property relationships between these Th compounds and related actinide and rare-earth phases are discussed. In conclusion, titled compounds display more diverse ion-ion interactions and different electronic structures from those in UCuP 2 and UCu 2P 2 that were synthesized under similar experimental conditions, suggesting divergence of thorium-phosphide chemistry from uranium-phosphide chemistry.« less

Thorium Copper Phosphides: More Diverse Metal-Phosphorus and Phosphorus-Phosphorus Interactions than U analogues

DOE PAGES

Jin, Geng Bang; Malliakas, Christos D.; Lin, Jian

2017-09-28

To explore the chemical analogy between thorium and heavier actinides in soft anionic environments, three new thorium phosphides (ThCuP 2, beta-ThCu 2P 2, and ThCu 5P 3) have been prepared through solid-state reactions using CuI as a reaction promoter. The structure of ThCuP 2 can be described as a filled UTe 2-type with both dimeric P 2 4- and monomeric P 3- anions, in which Th is coordinated by eight P atoms in a bicapped trigonal prismatic arrangement and Cu is tetrahedrally coordinated by four P atoms. β-ThCu 2P 2 contains only P 3- anions and is isostructural with BaCumore » 2S 2. In this structure, Th is coordinated by seven P atoms in monocapped trigonal prismatic geometry and Cu is tetrahedrally coordinated by four P atoms. ThCu 5P 3 adopts the YCo 5P 3-type structure consisting of P 3- anions. This structure contains Th atoms coordinated by six P atoms in a trigonal prismatic arrangement and Cu atoms that are either tetrahedrally coordinated by four P atoms or square pyramidally coordinated by five P atoms. Electric resistivity measurements and electronic structure calculations on β-ThCu 2P 2 indicate a metal. These new compounds may be charge-balanced and formulated as Th 4+Cu +(P 2 4-) 1/2P 3-, Th 4+(Cu +) 2(P 3-) 2, and Th 4+(Cu +) 5(P 3-) 3, respectively. The structural, bonding, and property relationships between these Th compounds and related actinide and rare-earth phases are discussed. In conclusion, titled compounds display more diverse ion-ion interactions and different electronic structures from those in UCuP 2 and UCu 2P 2 that were synthesized under similar experimental conditions, suggesting divergence of thorium-phosphide chemistry from uranium-phosphide chemistry.« less

Art. Program of Art Instruction in the Secondary School.

ERIC Educational Resources Information Center

Battle Creek Public Schools, MI.

GRADES OR AGES: Junior and senior high school. SUBJECT MATTER: Art. ORGANIZATION AND PHYSICAL APPEARANCE: The guide has four main sections: 1) "Aims of the Art Program"; 2) "Function of the Guide"; 3) "Course Descriptions"; and 4) "References, Source Materials, Aids." The course descriptions in section 3 are arranged in chart form with six…

On the coordination of Zn2+ ion in Tf2N- based ionic liquids: structural and dynamic properties depending on the nature of the organic cation.

PubMed

Sessa, Francesco; Migliorati, Valentina; Serva, Alessandra; Lapi, Andrea; Aquilanti, Giuliana; Mancini, Giordano; D'Angelo, Paola

2018-01-24

A synergic approach combining molecular dynamics (MD) simulations and X-ray absorption spectroscopy has been used to investigate diluted solutions of zinc bis(trifluoromethanesulfonyl)imide (Zn(Tf 2 N) 2 ) in Tf 2 N - based ionic liquids (ILs) having different organic cations, namely the 1-butyl-3-methylimidazolium ([C 4 (mim)] + ), 1,8-bis(3-methylimidazolium-1-yl)octane ([C 8 (mim) 2 ] 2+ ), N,N,N-trimethyl-N-(2-hydroxyethyl)ammonium ([Choline] + ) and butyltrimethylammonium ([BTMA] + ) ions. All of the ILs tend to dissolve the Zn(Tf 2 N) 2 species giving rise to a different structural arrangement around the Zn 2+ as compared to that of the salt crystallographic structure. A quantitative analysis of the Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra of the solutions has been carried out based on the microscopic description of the systems derived from the MD simulations. A very good agreement between theoretical and experimental EXAFS signals has been obtained, allowing us to assess the reliability of the MD structural results for all the investigated solutions. The Zn 2+ ion has been shown to be coordinated by six oxygen atoms of the Tf 2 N - anions arranged in an octahedral geometry in all the Tf 2 N - based ILs, regardless of the organic cation of the IL solvent. However, the nature of the organic cation has a small influence on the overall spatial arrangement of the Tf 2 N - anions in the Zn 2+ first solvation shell: two different Zn-Tf 2 N complexes are found in solution, a 5-fold one, with one bidentate and four monodentate Tf 2 N - anions, and a 6-fold one with only monodentate ligands, with the ratio between the two species being slightly dependent on the IL cation. The IL ion three-dimensional arrangements in the different IL solutions were also investigated by carrying out a thorough analysis of the MD simulations, highlighting similarities and differences between imidazolium and ammonium based IL systems.

Quantum-mechanical elaboration for the description of low- and high-order harmonics generated by extended gas media: prospects to the efficiency enhancement in spatially modulated media

NASA Astrophysics Data System (ADS)

Stremoukhov, Sergey Yu; Andreev, Anatoly V.

2018-03-01

A simple model fully matching the description of the low- and high-order harmonic generation in extended media interacting with multicolor laser fields is proposed. The extended atomic media is modeled by a 1D chain of atoms, the number of atoms and the distance between them depend on the pressure of the gas and the length of the gas cell. The response of the individual atoms is calculated accurately in the frame of the non-perturbative theory where the driving field for each atom is calculated with account of dispersion properties of any multicolor field component. In spite of the simplicity of the proposed model it provides the detailed description of behaviour of harmonic spectra under variation of the gas pressure and medium length, it also predicts a scaling law for harmonic generation (an invariant). To demonstrate the wide range of applications of the model we have simulated the results of recent experiments dealing with spatially modulated media and obtained good coincidence between the numerical results and the experimental ones.

Computational materials science: Think locally, act globally

NASA Astrophysics Data System (ADS)

Rabe, Karin M.

2002-11-01

New first-principles calculations reveal the range of atomic arrangements underlying the average crystallographic structure of a perovskite oxide, PZT. This work opens the door to understanding the exceptional physical behaviour of PZT and related systems.

Fullerenes formation in flames

NASA Technical Reports Server (NTRS)

Howard, Jack B.

1993-01-01

Fullerenes are composed of carbon atoms arranged in approximately spherical or ellipsoidal cages resembling the geodesic domes designed by Buckminster Fuller, after whom the molecules were named. The approximately spherical fullerene, which resembles a soccer ball and contains sixty atoms (C60), is called buckminsterfullerene. The fullerene containing seventy carbon atoms (C70) is approximately ellipsoidal, similar to a rugby ball. Fullerenes were first detected in 1985, in carbon vapor produced by laser evaporation of graphite. The closed shell structure, which has no edge atoms vulnerable to reaction, was proposed to explain the observed high stability of certain carbon clusters relative to that of others at high temperatures and in the presence of an oxidizing gas.

Single Platinum Atoms Electrocatalysts: Oxygen Reduction and Hydrogen Oxidation Reactions

DOE PAGES

Vukmirovic, Miomir B.; Teeluck, Krishani M.; Liu, Ping; ...

2017-08-08

We prepared atomically dispersed catalyst consisting of Pt atoms arranged in a c(2 × 2) array on RuO2(110) substrate. A large interatomic distance of Pt atoms in a c(2 × 2) phase precludes the reactants to interact with more than one Pt atoms. A strong bond of Pt atoms with RuO2 prevents agglomeration of Pt atoms to form 2D-islands or 3D-clusters. The activities of single Pt atom catalyst for the oxygen reduction and hydrogen oxidation reactions were determined and compared with those of bulk Pt. It has lower catalytic activity for the oxygen reduction reaction and similar activity for hydrogenmore » oxidation reaction compared to Pt(111). This was explained by a large calculated up-shift of the dband center of Pt atoms and larger Pt-Pt interatomic distance than that of Pt(111). Our information is of considerable interest for further development of electrocatalysis.« less

Pre-service Science Teachers (PSTs)’ Creative Thinking Skills on Atoms, Ions and Molecules Digital Media Creation

NASA Astrophysics Data System (ADS)

Agustin, RR; Liliasari, L.; Sinaga, P.; Rochintaniawati, D.

2017-09-01

Atoms, ions and molecules are considered as abstract concepts that often lead to students’ learning difficulties. Th is study aimed at providing description of pre-service science teachers (PSTs)’ creative thinking skills on atoms, elements and compounds digital media creation. Qualitative descriptive method were employed to acquire data. Instruments used were rubric of PSTs’ digital teaching media, open ended question related to PSTs’ technological knowledge and pre-test about atoms, ions and molecules that were given to eighteen PSTs. The study reveals that PSTs’ creative thinking skills were still low and inadequate to create qualified teaching media of atoms, ions and molecules. PSTs’ content and technological knowledge in regard with atoms, ions and molecules are the most contributing factors. This finding support the necessity of developing pre-service and in-service science teachers’ creative thinking skill in digital media that is embedded to development of technological content knowledge.

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

Bolmatov, Dima; Zhernenkov, Mikhail; Zav’yalov, Dmitry

Here in this work we report on terahertz phononic excitations in 2D gold nanoparticle arrays in a water matrix through a series of large-scale molecular dynamics simulations. For the first time, we observe acoustic Dirac-like crossings in H (H 2O) atomic (molecular) networks which emerge due to an intraband phononic scattering. These crossings are the phononic fingerprints of ice-like arrangements of H (H 2O) atomic (molecular) networks at nanometer scale. We reveal how phononic excitations in metallic nanoparticles and the water matrix reciprocally impact on one another providing the mechanism for the THz phononics manipulation via structural engineering. In addition,more » we show that by tuning the arrangement of 2D gold nanoparticle assemblies the Au phononic polarizations experience sub-terahertz hybridization (Kohn anomaly) due to surface electron-phonon relaxation processes. This opens the way for the sound control and manipulation in soft matter metamaterials at nanoscale.« less

Laser-induced transformation of graphitic materials to two-dimensional graphene-like structures at ambient conditions.

PubMed

Antonelou, Aspasia; Benekou, Vasiliki; Dracopoulos, Vasileios; Kollia, Mary; Yannopoulos, Spyros N

2018-06-27

Laser processing of carbon containing compounds towards the formation of graphene-based structures gains ground over the last years in view of the practicality that lasers offer against other conventional graphene preparation methods. The current work explores the viability of low-cost lasers, operating at ambient conditions, for the transformation of various graphitic materials to structures with graphene-like atomic arrangement. Starting materials are at two opposing sides. On one side stand typical graphite powder with Bernal stacking and strong sp2 character, while nanocrystalline or quasi-amorphous graphitic powders such as carbon black and activated carbon are also investigated. Electron microscopies are employed to observe post-irradiation morphological changes while Raman scattering identifies details on atomic arrangement. It is demonstrated that graphene-like structures can be prepared either by starting from a well-organized Bernal-stacked network or by irradiating the quasi-amorphous forms of nanocrystalline carbon. Mild structural changes in the former case pertain to increase of the interlayer spacing, which could possibly be rationalized by considering a mechanism based on Coulomb expansion. For less organized carbon structures, reorganization of the atomic arrangement with an appreciable sp3 to sp2 transformation is observed. The findings of this work confirm that laser processing at minimal chamber conditions demonstrate high potential for preparing high-quality graphene-based structures starting from low cost materials. The proposed method being easily scalable adaptable to current technological platforms is expected to be transformed to a viable and eco-friendly graphene production technology. © 2018 IOP Publishing Ltd.

Watching Silica's Dance: Imaging the Structure and Dynamics of the Atomic (Re-) Arrangements in 2D Glass

NASA Astrophysics Data System (ADS)

Muller, David

2014-03-01

Even though glasses are almost ubiquitous--in our windows, on our iPhones, even on our faces--they are also mysterious. Because glasses are notoriously difficult to study, basic questions like: ``How are the atoms arranged? Where and how do glasses break?'' are still under contention. We use aberration corrected transmission electron microscopy (TEM) to image the atoms in a new two-dimensional phase of silica glass - freestanding it becomes the world's thinnest pane of glass at only 3-atoms thick, and take a unique look into these questions. Using atom-by-atom imaging and spectroscopy, we are able to reconstruct the full structure and bonding of this 2D glass and identify it as a bi-tetrahedral layer of SiO2. Our images also strikingly resemble Zachariasen's original cartoon models of glasses, drawn in 1932. As such, our work realizes an 80-year-old vision for easily understandable glassy systems and introduces promising methods to test theoretical predictions against experimental data. We image atoms in the disordered solid and track their motions in response to local strain. We directly obtain ring statistics and pair distribution functions that span short-, medium-, and long-range order, and test these against long-standing theoretical predictions of glass structure and dynamics. We use the electron beam to excite atomic rearrangements, producing surprisingly rich and beautiful videos of how a glass bends and breaks, as well as the exchange of atoms at a solid/liquid interface. Detailed analyses of these videos reveal a complex dance of elastic and plastic deformations, phase transitions, and their interplay. These examples illustrate the wide-ranging and fundamental materials physics that can now be studied at atomic-resolution via transmission electron microscopy of two-dimensional glasses. Work in collaboration with: S. Kurasch, U. Kaiser, R. Hovden, Q. Mao, J. Kotakoski, J. S. Alden, A. Shekhawat, A. A. Alemi, J. P. Sethna, P. L. McEuen, A.V. Krasheninnikov, A. Srivastava, V. Skakalova, J. C. Meyer, and J.H. Smet. This work was supported by the NSF through the Cornell Center for Materials Research (NSF DMR-1120296).

Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles

NASA Astrophysics Data System (ADS)

Cheng, Xiajie; Wu, Hong; Zhang, Li; Ma, Xingtao; Zhang, Xingdong; Yang, Mingli

2017-09-01

The surface structure of nano-hydroxyapatite (HAP) was investigated using a combined simulated annealing and molecular dynamics method. The stationary structures of nano-HAP with 4-7 nm in diameter and annealed under different temperatures were analyzed in terms of pair distribution function, structural factor, mean square displacement and atomic coordination number. The particles possess different structures from bulk crystal. A clear radial change in their atomic arrangements was noted. From core to surface the structures change from ordered to disordered. A three-shell model was proposed to describe the structure evolution of nano-HAP. Atoms in the core zone keep their arrangements as in crystal, while atoms in the surface shell are in short-range order and long-range disorder, adopting a typically amorphous structure. Atoms in the middle shell have small displacements and/or deflections but basically retain their original locations as in crystal. The disordered shell is about 1 nm in thickness, in agreement with experimental observations. The disordering mainly stems from hydroxyl migration during which hydroxyls move to the surface and bond with the exposed Ca ions, and their left vacancies bring about a rearrangement of nearby atoms. The disordering is to some extent different for particles unannealed under different temperatures, resulting from fewer number of migrated hydroxyls at lower temperatures. Particles with different sizes have similar surface structures, and their surface energy decreases with increasing size. Moreover, the surface energy is reduced by hydroxyl migration because the exposed Ca ions on the surface are ionically bonded with the migrated hydroxyls. Our calculations proposed a new structure model for nano-HAP, which indicates a surface structure with activities different from those without surface reorganization. This is particularly interesting because most bioactivities of biomaterials are dominated by their surface activity.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al(6)CuLi(3), the C-phase Al(37)Cu(3)Li(21)Mg(3), and GaMg(2)Zn(3).

PubMed

Pauling, L

1988-06-01

Single-grain precession x-ray diffraction photographs of Al(6)CuLi(3) have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 A, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the beta-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al(37)Cu(3)Li(21)Mg(3), and to GaMg(2)Zn(3). A theory of icosahedral quasicrystals and amorphous metals is described.

Icosahedral quasicrystals as twins of cubic crystals containing large icosahedral clusters of atoms: The 1012-atom primitive cubic structure of Al6CuLi3, the C-phase Al37Cu3Li21Mg3, and GaMg2Zn3

PubMed Central

Pauling, Linus

1988-01-01

Single-grain precession x-ray diffraction photographs of Al6CuLi3 have been successfully indexed on the basis of icosahedral twinning of cubic crystals with a 1012-atom primitive cubic unit with edge 25.70 Å, giving support to the proposal that the so-called icosahedral quasicrystals are twins of crystals containing eight large icosahedral clusters in the β-W arrangement. In this compound two of the clusters consist of 104 atoms and six consist of 136 atoms, with 24 atoms shared. The same structure is assigned to the C-phase, Al37Cu3Li21Mg3, and to GaMg2Zn3. A theory of icosahedral quasicrystals and amorphous metals is described. PMID:16593929

Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1 0 0) surface and evolution of atomic configurations

NASA Astrophysics Data System (ADS)

Zhang, Wei; Gan, Jie; Li, Qian; Gao, Kun; Sun, Jian; Xu, Ning; Ying, Zhifeng; Wu, Jiada

2011-06-01

The self-diffusion dynamics of Cu adatoms on Cu(1 0 0) surface has been studied based on the calculation of the energy barriers for various hopping events using lattice-gas based approach and a modified model. To simplify the description of the interactions and the calculation of the energy barrier, a three-tier hierarchy of description of atomic configurations was conceived in which the active adatom and its nearest atoms were chosen to constitute basic configuration and taken as a whole to study many-body interactions of the atoms in various atomic configurations, whereas the impacts of the next nearest atoms on the diffusion of the active adatom were considered as multi-site interactions. Besides the simple hopping of single adatoms, the movements of dimers and trimers as the results of multiple hopping events have also been examined. Taking into account the hopping events of all adatoms, the stability of atomic configurations has been examined and the evolution of atomic configurations has also been analyzed.

An intramolecular antiferromagnetically coupled pentanuclear Mn(II) cluster containing acetate and tetracarboxylate linkers: Synthesis, structure and magnetism

NASA Astrophysics Data System (ADS)

Wu, Jian; Liu, Wei-Cong; Wu, Xi-Ren; Liu, Jian-Qiang; Sakiyama, Hiroshi; Yadav, Reena; Kumar, Abhinav

2016-06-01

A new Mn(II) complex {[Mn5(CH3COO)2(L)2(DMF)8](DMF)}n (1), (H4L = 3,5-bis(3‧,5‧-dicarboxylphenyl)-1H-1,2,3-triazole), has been synthesized and structurally characterized. The complex 1 have pentanuclear Mn(II) core, where the two sides of metal centers (Mn2 and Mn3) have trigonal bipyramidal arrangement and the middle metal center (Mn1) have octahedral environment utilizing two O atoms from adjacent bridging bidentate carboxylate groups and four O atoms from four coordinated DMF molecules. The planar arrangement of pentanuclear Mn(II) atoms are linked by L linkage to generate two dimensional sheet. The magnetic property of the compound indicates χMT value for the five Mn(II) unit to be 21.3 cm3 K mol-1 at 300 K, which is close to the spin-only value (21.9 cm3 K mol-1) for the pentamer having S = 5/2. Also, the Hirshfeld surface analyses have been performed which indicated the absence of weak Mn···Mn interaction thereby corroborating the results of observed magnetic properties.

Conceptual design of the scientific instrument arrangement for the large space telescope

NASA Technical Reports Server (NTRS)

Zurasky, J. L.

1974-01-01

A description of the scientific instrument arrangement for the large space telescope (LST) is given, with some of the rationale for selecting this concept. The first section of this report describes the basic configuration and was designed for an f/20 telescope focal plane. The subsequent LSTWG meeting held in November gave some redirection to the scientific requirements, and these changes are described in the section, Configuration Update.

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.

Ethyl 2-[(carbamothioyl-amino)-imino]-propano-ate.

PubMed

Corrêa, Charlane C; Graúdo, José Eugênio J C; de Oliveira, Luiz Fernando C; de Almeida, Mauro V; Diniz, Renata

2011-08-01

The title compound, C(6)H(11)N(3)O(2)S, consists of a roughly planar mol-ecule (r.m.s deviation from planarity = 0.077 Å for the non-H atoms) and has the S atom in an anti position to the imine N atom. This N atom is the acceptor of a strongly bent inter-nal N-H⋯N hydrogen bond donated by the amino group. In the crystal, mol-ecules are arranged in undulating layers parallel to (010). The mol-ecules are linked via inter-molecular amino-carboxyl N-H⋯O hydrogen bonds, forming chains parallel to [001]. The chains are cross-linked by N(carbazone)-H⋯S and C-H⋯S inter-actions, forming infinite sheets.

International Space Station Science Information for Public Release on the NASA Web Portal

NASA Technical Reports Server (NTRS)

Robinson, Julie A.; Tate, Judy M.

2009-01-01

This document contains some of the descriptions of payload and experiment related to life support and habitation. These describe experiments that have or are scheduled to fly on the International Space Station. There are instructions, and descriptions of the fields that make up the database. The document is arranged in alphabetical order by the Payload

Influence of Magnetic Ordering between Cr Adatoms on the Yu-Shiba-Rusinov States of the β -Bi2Pd Superconductor

NASA Astrophysics Data System (ADS)

Choi, Deung-Jang; Fernández, Carlos García; Herrera, Edwin; Rubio-Verdú, Carmen; Ugeda, Miguel M.; Guillamón, Isabel; Suderow, Hermann; Pascual, José Ignacio; Lorente, Nicolás

2018-04-01

We show that the magnetic ordering of coupled atomic dimers on a superconductor is revealed by their intragap spectral features. Chromium atoms on the superconductor β -Bi2Pd surface display Yu-Shiba-Rusinov bound states, detected as pairs of intragap excitations in tunneling spectra. By means of atomic manipulation with a scanning tunneling microscope's tip, we form Cr dimers with different arrangements and find that their intragap features appear either shifted or split with respect to single atoms. These spectral variations are associated with the magnetic coupling, ferromagnetic or antiferromagnetic, of the dimer, as confirmed by density functional theory simulations. The striking qualitative differences between the observed tunneling spectra prove that intragap Shiba states are extremely sensitive to the magnetic ordering on the atomic scale.

Strong influence of off-site symmetry positions of hydrogen atoms in ScH3 hcp phases

NASA Astrophysics Data System (ADS)

Pakornchote, T.; Bovornratanaraks, T.; Vannarat, S.; Pinsook, U.

2016-01-01

We investigate the wave-like arrangements of H atoms around metal plane (Hm) in the ScH3 hcp phase by using the ab-initio method. We found that only P63 / mmc, P 3 bar c 1, P63cm and P63 phases are energetically favorable. The wave-like arrangement allows the off-site symmetry positions of the H atoms, and leads to substantial changes in the pair distribution between Sc and H atoms which are associating with the changes in the electronic structure in such a way that the total energy is lowering. The symmetry breaking from P63mmc is also responsible for the band gap opening. In the P63 structure, the calculated band gap is 0.823 eV and 1.223 eV using GGA and sX-LDA functionals, respectively. This band gap can be compared with 1.7 eV derived from the optical measurement and 1.55 eV from the HSE06 calculation. Thus, the broken symmetry structures can be viewed as Peierls distortion of the P63 / mmc structure. Furthermore, we found that only the P63 structure is dynamically stable, unlike YH3 where the P63cm structure is also stable. The stability of P63 comes from sufficiently strong interactions between two neighboring H atoms at their off-site symmetry positions, i.e. near the metal plane and near the tetragonal site. The P63 phonon density of states is in good agreement with the data from the neutron experiment.

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

Kudur Jayaprakash, Gururaj; Casillas, Norberto; Astudillo-Sánchez, Pablo D; Flores-Moreno, Roberto

2016-11-17

Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.

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

Zhou, Dan, E-mail: danzhou@is.mpg.de; Sigle, Wilfried; Wang, Yi

We studied ZrO{sub 2} − La{sub 2/3}Sr{sub 1/3}MnO{sub 3} pillar–matrix thin films which were found to show anomalous magnetic and electron transport properties. With the application of an aberration-corrected transmission electron microscope, interfacial chemistry, and atomic-arrangement of the system, especially of the pillar–matrix interface were revealed at atomic resolution. Minor amounts of Zr were found to occupy Mn positions within the matrix. The Zr concentration reaches a minimum near the pillar–matrix interface accompanied by oxygen vacancies. La and Mn diffusion into the pillar was revealed at atomic resolution and a concomitant change of the Mn valence state was observed.

Molecular structure of the dioctadecyldimethylammonium bromide (DODAB) bilayer.

PubMed

Jamróz, Dorota; Kepczynski, Mariusz; Nowakowska, Maria

2010-10-05

Dioctadecyldimethylammonium bromide (DODAB) is a double-chained quaternary ammonium surfactant that assembles in water into bilayer structures. This letter reports the molecular dynamics (MD) computer simulations of the DODAB bilayer at 25 °C. The simulations show that the surfactant membrane arranges spontaneously into the rippled phase (P(β)(')) at that temperature. The ordering within the chain fragment closest to the hydrophilic head (carbon atoms 1-5) is relatively low. It grows significantly for the carbon atoms located in the center of the membrane (atoms 6-17). The C6-C17 chain fragments are well aligned and tilted by ca. 15° with respect to the bilayer normal.

Structure cristalline du composé intermétallique Ni18Ge12

PubMed Central

Kars, Mohammed; Herrero, Adrian Gómez; Roisnel, Thierry; Rebbah, Allaoua; Otero-Diáz, L. Carlos

2015-01-01

Single crystals of octa­deca­nickel dodeca­germanide were grown by chemical transport reaction. The inter­metallic compound crystallizes in a superstructure of the hexa­gonal NiAs type (B8 type). All atoms in the asymmetric unit lie on special positions except one Ni atom (two Ni atoms have site symmetry -6.. and another one has site symmetry .2. while the Ge atoms have site symmetries 32., m.. and 3..). In the structure, the Ni atoms are arranged in 11- or 13-vertex polyhedra (CN = 11–13). The coordination polyhedra of the Ge atoms are bicapped square anti­prisms (CN = 10) or 11-vertex polyhedra (CN = 11). The structure exhibits strong Ge⋯Ni inter­actions, but no close Ge⋯Ge contacts are observed. The Ni atoms with CN = 13 form infinite chains along [001] with an Ni—Ni distance of 2.491 (2) Å. PMID:25844198

Resonant enhanced multiphoton ionization studies of atomic oxygen

NASA Technical Reports Server (NTRS)

Dixit, S. N.; Levin, D.; Mckoy, V.

1987-01-01

In resonant enhanced multiphoton ionization (REMPI), an atom absorbs several photons making a transition to a resonant intermediate state and subsequently ionizing out of it. With currently available tunable narrow-band lasers, the extreme sensitivity of REMPI to the specific arrangement of levels can be used to selectively probe minute amounts of a single species (atom) in a host of background material. Determination of the number density of atoms from the observed REMPI signal requires a knowledge of the multiphoton ionization cross sections. The REMPI of atomic oxygen was investigated through various excitation schemes that are feasible with available light sources. Using quantum defect theory (QDT) to estimate the various atomic parameters, the REMPI dynamics in atomic oxygen were studied incorporating the effects of saturation and a.c. Stark shifts. Results are presented for REMPI probabilities for excitation through various 2p(3) (4S sup o) np(3)P and 2p(3) (4S sup o) nf(3)F levels.

Atomic characterization of Si nanoclusters embedded in SiO2 by atom probe tomography

PubMed Central

2011-01-01

Silicon nanoclusters are of prime interest for new generation of optoelectronic and microelectronics components. Physical properties (light emission, carrier storage...) of systems using such nanoclusters are strongly dependent on nanostructural characteristics. These characteristics (size, composition, distribution, and interface nature) are until now obtained using conventional high-resolution analytic methods, such as high-resolution transmission electron microscopy, EFTEM, or EELS. In this article, a complementary technique, the atom probe tomography, was used for studying a multilayer (ML) system containing silicon clusters. Such a technique and its analysis give information on the structure at the atomic level and allow obtaining complementary information with respect to other techniques. A description of the different steps for such analysis: sample preparation, atom probe analysis, and data treatment are detailed. An atomic scale description of the Si nanoclusters/SiO2 ML will be fully described. This system is composed of 3.8-nm-thick SiO layers and 4-nm-thick SiO2 layers annealed 1 h at 900°C. PMID:21711666

IDEN2-A program for visual identification of spectral lines and energy levels in optical spectra of atoms and simple molecules

NASA Astrophysics Data System (ADS)

Azarov, V. I.; Kramida, A.; Vokhmentsev, M. Ya.

2018-04-01

The article describes a Java program that can be used in a user-friendly way to visually identify spectral lines observed in complex spectra with theoretically predicted transitions between atomic or molecular energy levels. The program arranges various information about spectral lines and energy levels in such a way that line identification and determination of positions of experimentally observed energy levels become much easier tasks that can be solved fast and efficiently.

Structure determination of Ba5AlF13 by coupling electron, synchrotron and neutron powder diffraction, solid-state NMR and ab initio calculations.

PubMed

Martineau, Charlotte; Allix, Mathieu; Suchomel, Matthew R; Porcher, Florence; Vivet, François; Legein, Christophe; Body, Monique; Massiot, Dominique; Taulelle, Francis; Fayon, Franck

2016-10-04

The room temperature structure of Ba 5 AlF 13 has been investigated by coupling electron, synchrotron and neutron powder diffraction, solid-state high-resolution NMR ( 19 F and 27 Al) and first principles calculations. An initial structural model has been obtained from electron and synchrotron powder diffraction data, and its main features have been confirmed by one- and two-dimensional NMR measurements. However, DFT GIPAW calculations of the 19 F isotropic shieldings revealed an inaccurate location of one fluorine site (F3, site 8a), which exhibited unusual long F-Ba distances. The atomic arrangement was reinvestigated using neutron powder diffraction data. Subsequent Fourier maps showed that this fluorine atom occupies a crystallographic site of lower symmetry (32e) with partial occupancy (25%). GIPAW computations of the NMR parameters validate the refined structural model, ruling out the presence of local static disorder and indicating that the partial occupancy of this F site reflects a local motional process. Visualisation of the dynamic process was then obtained from the Rietveld refinement of neutron diffraction data using an anharmonic description of the displacement parameters to account for the thermal motion of the mobile fluorine. The whole ensemble of powder diffraction and NMR data, coupled with first principles calculations, allowed drawing an accurate structural model of Ba 5 AlF 13 , including site-specific dynamical disorder in the fluorine sub-network.

Thermonuclear Propaganda: Presentations of Nuclear Strategy in the Early Atomic Age

DTIC Science & Technology

2014-06-01

comics .17 One scholar of atomic culture noted the ambiguity of the duality of the atomic age as a central tenant to building the “most powerful of all...2004). 18 Ferenc Morton Szasz, Atomic Comics : Cartoonists Confront the Nuclear World (Reno, NV: University of Nevada Press, 2012), 135. 19 Ibid...research.archives.gov/description/36952. 28 Osgood, Total Cold War; Szasz, Atomic Comics ; Zeman and Amundson, Atomic Culture, 3-4. 10 the most modern

AFM Structural Characterization of Drinking Water Biofilm under Physiological Conditions

EPA Science Inventory

Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air...

78 FR 72072 - Proposed Subsequent Arrangement

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-02

... Uses of Nuclear Energy Between the United States of America and the European Atomic Energy Community... Nuclear Security Administration, Department of Energy. Telephone: 202-586-3806 or email: Sean.Oehlbert... program. KAERI originally obtained the material from the U.S. Department of Energy/National Nuclear...

About Essence of the Wave Function on Atomic Level and in Superconductors

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

Nikulov, A. V.

The wave function was proposed for description of quantum phenomena on the atomic level. But now it is well known that quantum phenomena are observed not only on atomic level and the wave function is used for description of macroscopic quantum phenomena, such as superconductivity. The essence of the wave function on level elementary particles was and is the subject of heated argument among founders of quantum mechanics and other physicists. This essence seems more clear in superconductor. But impossibility of probabilistic interpretation of wave function in this case results to obvious contradiction of quantum principles with some fundamental principlesmore » of physics.« less

The Missing Treatment Design Element: Continuity of Treatment When Multiple Postobservations Are Used in Time-Series and Repeated Measures Study Designs

ERIC Educational Resources Information Center

Barnette, J. Jackson; Wallis, Anne Baber

2005-01-01

We rely a great deal on the schematic descriptions that represent experimental and quasi-experimental design arrangements, as well as the discussions of threats to validity associated with these, provided by Campbell and his associates: Stanley, Cook, and Shadish. Some of these designs include descriptions of treatments removed, removed and then…

Ethyl 2-[(carbamothioyl­amino)­imino]­propano­ate

PubMed Central

Corrêa, Charlane C.; Graúdo, José Eugênio J.C.; de Oliveira, Luiz Fernando C.; de Almeida, Mauro V.; Diniz, Renata

2011-01-01

The title compound, C6H11N3O2S, consists of a roughly planar mol­ecule (r.m.s deviation from planarity = 0.077 Å for the non-H atoms) and has the S atom in an anti position to the imine N atom. This N atom is the acceptor of a strongly bent inter­nal N—H⋯N hydrogen bond donated by the amino group. In the crystal, mol­ecules are arranged in undulating layers parallel to (010). The mol­ecules are linked via inter­molecular amino–carboxyl N—H⋯O hydrogen bonds, forming chains parallel to [001]. The chains are cross-linked by Ncarbazone—H⋯S and C—H⋯S inter­actions, forming infinite sheets. PMID:22091006

Atomic structure of (111) SrTiO3/Pt interfaces

NASA Astrophysics Data System (ADS)

Schmidt, Steffen; Klenov, Dmitri O.; Keane, Sean P.; Lu, Jiwei; Mates, Thomas E.; Stemmer, Susanne

2006-03-01

Atomic resolution high-angle annular dark field (HAADF) imaging in scanning transmission electron microscopy was used to investigate the interface atomic structure of epitaxial, (111) oriented SrTiO3 films on epitaxial Pt electrodes grown on (0001) sapphire. The cube-on-cube orientation relationship of SrTiO3 on Pt was promoted by the use of a Ti adhesion layer underneath the Pt electrode. While a Ti-rich Pt surface was observed before SrTiO3 growth, HAADF images showed an atomically abrupt SrTiO3/Pt interface with no interfacial layers. The SrTiO3 films contained two twin variants that were related by a 180° rotation about the ⟨111⟩ surface normal. HAADF images showed two different interface atomic arrangements for the two twins. The role of Ti in promoting (111) epitaxy and the implications for the dielectric properties are discussed.

Quantum spin dynamics with pairwise-tunable, long-range interactions

PubMed Central

Hung, C.-L.; González-Tudela, Alejandro; Cirac, J. Ignacio; Kimble, H. J.

2016-01-01

We present a platform for the simulation of quantum magnetism with full control of interactions between pairs of spins at arbitrary distances in 1D and 2D lattices. In our scheme, two internal atomic states represent a pseudospin for atoms trapped within a photonic crystal waveguide (PCW). With the atomic transition frequency aligned inside a band gap of the PCW, virtual photons mediate coherent spin–spin interactions between lattice sites. To obtain full control of interaction coefficients at arbitrary atom–atom separations, ground-state energy shifts are introduced as a function of distance across the PCW. In conjunction with auxiliary pump fields, spin-exchange versus atom–atom separation can be engineered with arbitrary magnitude and phase, and arranged to introduce nontrivial Berry phases in the spin lattice, thus opening new avenues for realizing topological spin models. We illustrate the broad applicability of our scheme by explicit construction for several well-known spin models. PMID:27496329

12 CFR 905.26 - Official logo and seal.

Code of Federal Regulations, 2010 CFR

2010-01-01

.... (a) Description. The logo is a disc with its center consisting of three polygons arranged in an irregular line partially overlapping—each polygon drawn in a manner resembling a silhouette of a pitched...

Recent Noteworthy Young Adult Books about Latinos/as.

ERIC Educational Resources Information Center

Schon, Isabel

1999-01-01

Offers brief descriptions of 16 books in English (published in 1997 and 1998) about Latino people and cultures. Arranges these noteworthy books into five broad areas: fiction, history, literature, poetry, and sociology. (SR)

Atoms in molecules, an axiomatic approach. I. Maximum transferability

NASA Astrophysics Data System (ADS)

Ayers, Paul W.

2000-12-01

Central to chemistry is the concept of transferability: the idea that atoms and functional groups retain certain characteristic properties in a wide variety of environments. Providing a completely satisfactory mathematical basis for the concept of atoms in molecules, however, has proved difficult. The present article pursues an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld.

The Computer Bulletin Board.

ERIC Educational Resources Information Center

Batt, Russell H., Ed.

1989-01-01

Discussed are some uses of computers in chemistry classrooms. Described are: (1) interactive chromatographic analysis software; (2) computer interface for a digital frequency-period-counter-ratio meter and analog interface based on a voltage-to-frequency converter; and (3) use of spectrometer/microcomputer arrangement for teaching atomic theory.…

Terasonic Excitations in 2D Gold Nanoparticle Arrays in a Water Matrix as Revealed by Atomistic Simulations

DOE PAGES

Bolmatov, Dima; Zhernenkov, Mikhail; Zav’yalov, Dmitry; ...

2016-08-19

Here in this work we report on terahertz phononic excitations in 2D gold nanoparticle arrays in a water matrix through a series of large-scale molecular dynamics simulations. For the first time, we observe acoustic Dirac-like crossings in H (H 2O) atomic (molecular) networks which emerge due to an intraband phononic scattering. These crossings are the phononic fingerprints of ice-like arrangements of H (H 2O) atomic (molecular) networks at nanometer scale. We reveal how phononic excitations in metallic nanoparticles and the water matrix reciprocally impact on one another providing the mechanism for the THz phononics manipulation via structural engineering. In addition,more » we show that by tuning the arrangement of 2D gold nanoparticle assemblies the Au phononic polarizations experience sub-terahertz hybridization (Kohn anomaly) due to surface electron-phonon relaxation processes. This opens the way for the sound control and manipulation in soft matter metamaterials at nanoscale.« less

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

NASA Technical Reports Server (NTRS)

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

1982-01-01

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

Dual-Mode Operation of an Optical Lattice Clock Using Strontium and Ytterbium Atoms.

PubMed

Akamatsu, Daisuke; Kobayashi, Takumi; Hisai, Yusuke; Tanabe, Takehiko; Hosaka, Kazumoto; Yasuda, Masami; Hong, Feng-Lei

2018-06-01

We have developed an optical lattice clock that can operate in dual modes: a strontium (Sr) clock mode and an ytterbium (Yb) clock mode. Dual-mode operation of the Sr-Yb optical lattice clock is achieved by alternately cooling and trapping 87 Sr and 171 Yb atoms inside the vacuum chamber of the clock. Optical lattices for Sr and Yb atoms were arranged with horizontal and vertical configurations, respectively, resulting in a small distance of the order of between the trapped Sr and Yb atoms. The 1 S 0 - 3 P 0 clock transitions in the trapped atoms were interrogated in turn and the clock lasers were stabilized to the transitions. We demonstrated the frequency ratio measurement of the Sr and Yb clock transitions by using the dual-mode operation of the Sr-Yb optical lattice clock. The dual-mode operation can reduce the uncertainty of the blackbody radiation shift in the frequency ratio measurement, because both Sr and Yb atoms share the same blackbody radiation.

From carbon nanotubes to carbon atomic chains

NASA Astrophysics Data System (ADS)

Casillas García, Gilberto; Zhang, Weijia; José-Yacamán, Miguel

2010-10-01

Carbyne is a linear allotrope of carbon. It is formed by a linear arrangement of carbon atoms with sp-hybridization. We present a reliable and reproducible experiment to obtain these carbon atomic chains using few-layer-graphene (FLG) sheets and a HRTEM. First the FLG sheets were synthesized from worm-like exfoliated graphite and then drop-casted on a lacey-carbon copper grid. Once in the TEM, two holes are opened near each other in a FLG sheet by focusing the electron beam into a small spot. Due to the radiation, the carbon atoms rearrange themselves between the two holes and form carbon fibers. The beam is concentrated on the carbon fibers in order excite the atoms and induce a tension until multi wall carbon nanotube (MWCNT) is formed. As the radiation continues the MWCNT breaks down until there is only a single wall carbon nanotube (SWCNT). Then, when the SWCNT breaks, an atomic carbon chain is formed, lasts for several seconds under the radiation and finally breaks. This demonstrates the stability of this carbon structure.

Poly[[di-μ-aqua-(μ-4-formyl-2-meth­oxy­phenol­ato)disodium] 4-formyl-2-meth­oxy­phenolate

PubMed Central

Asghar, Muhammad Nadeem; Şahin, Onur; Arshad, Muhammad Nadeem; Mazhar, Uzma; Khan, Islam Ullah; Büyükgüngör, Orhan

2010-01-01

In the title coordination polymer, {[Na2(C8H7O3)(H2O)4](C8H7O3)}n, all the non-H atoms except the water O atoms lie on a crystallographic mirror plane. One sodium cation is bonded to four water O atoms and one vanillinate O atom in a distorted square-based pyramidal arrangement; the other Na+ ion is six-coordinated by four water O atoms and two vanillinate O atoms in an irregular geometry. One of the vanillinate anions is directly bonded to two sodium ions, whilst the other only inter­acts with the polymeric network by way of hydrogen bonds. In the crystal, a two-dimensional polymeric array is formed; this is reinforced by O—H⋯O hydrogen bonds, which generate R 2 1(6) and R 2 2(20) loops. PMID:21579628

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

The role of surface nonuniformity in controlling the initiation of a galvanic replacement reaction.

PubMed

Cobley, Claire M; Zhang, Qiang; Song, Wilbur; Xia, Younan

2011-06-06

The use of silver nanocrystals--asymmetrically truncated octahedrons and nanobars--characterized by a nonuniform surface as substrates for a galvanic replacement reaction was investigated. As the surfaces of these nanocrystals contain facets with a variety of different areas, shapes, and atomic arrangements, we were able to examine the roles of these parameters in different stages of the galvanic replacement reaction with HAuCl(4) (e.g., pitting, hollowing, pit closing, and pore formation), and thus obtain a deeper understanding of the reaction mechanism than is possible with silver nanocubes. We found that the most important of these parameters was the atomic arrangement, that is, whether the surface was capped by a {100} or {111} facet, and that the area and shape of the facet had essentially no effect on the initiation of the reaction. Interestingly, through the reaction with asymmetrically truncated octahedrons, we were also able to demonstrate that even when pitting occurred over a large area, this region would be sealed through a combination of atomic diffusion and deposition during the intermediate stages of the reaction. Consequently, even if pitting occurred across a large percentage of the nanocrystal surface, it was still possible to maintain the morphology of the template throughout the reaction. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stability and electronic properties of Gex(BN)y monolayers

NASA Astrophysics Data System (ADS)

Freitas, A.; Machado, L. D.; Tromer, R. M.; Bezerra, C. G.; Azevedo, S.

2017-10-01

In this work, we employ ab initio simulations to propose a new class of monolayers with stoichiometry Gex(BN)y . These monolayers belong to a family of 2D materials combining B, N and group IV atoms, such as BxCyNz and SixByNz . We calculated the formation energy for ten atomic arrangements, and found that it increases when the number of Bsbnd Ge and Nsbnd Ge bonds increases, and decreases when the number of Bsbnd N and Gesbnd Ge bonds increases. We found that the lowest energy monolayer presented a Ge2 BN stoichiometry, and maximized the number of Bsbnd N and Gesbnd Ge bonds. This structure also presented mixed sp2 and sp3 bonds and out-of-plane buckling. Moreover, it remained stable in our ab initio molecular dynamics simulations carried out at T = 300 K. The calculated electronic properties revealed that Gex(BN)y monolayers might present conductor or semiconductor behavior, with band gaps ranging from 0.0 to 0.74 eV, depending on atomic arrangement. Tunable values of band gap can be useful in applications. In optoelectronics, for instance, this property might be employed to control absorbed light wavelengths. Our calculations add a new class of monolayers to the increasing library of 2D materials.

Theory versus experiment for a family of single-layer compounds with a similar atomic arrangement: (Tl,X )/Si(111 )√{3 }×√{3 }(X =Pb,Sn,Bi,Sb,Te,Se)

NASA Astrophysics Data System (ADS)

Matetskiy, A. V.; Kibirev, I. A.; Mihalyuk, A. N.; Eremeev, S. V.; Gruznev, D. V.; Bondarenko, L. V.; Tupchaya, A. Y.; Zotov, A. V.; Saranin, A. A.

2017-08-01

Two-dimensional compounds made of one monolayer of Tl and one-third monolayer of Pb, Bi, Te, or Se (but not of Sn or Sb) on Si(111) have been found to have a similar atomic arrangement which can be visualized as a √{3 }×√{3 } -periodic honeycomb network of chained Tl trimers with atoms of the second adsorbate occupying the centers of the honeycomb units. Structural and electronic properties of the compounds have been examined in detail theoretically using density functional theory (DFT) calculations and experimentally using low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and angle-resolved photoelectron spectroscopy (ARPES) observations. It has been found that though structural parameters of the compounds are very similar for all species, the only common feature of their band structure is a considerable spin-splitting of the surface-state bands, while other basic electronic properties vary greatly with a change of species. The Tl-Pb compound is strongly metallic with two metallic surface-state bands; the Tl-Bi compound is also metallic but with a single metallic band; the Tl-Te and Tl-Se compounds appear to be insulators.

10 CFR 1002.11 - Description of official seal.

Code of Federal Regulations, 2013 CFR

2013-01-01

... is emblazoned a gold-colored symbolic sun, atom, oil derrick, windmill, and dynamo. It is crested by... increasing demands for energy. The sun, atom, oil derrick, windmill, and dynamo serve as representative...

10 CFR 1002.11 - Description of official seal.

Code of Federal Regulations, 2010 CFR

2010-01-01

... is emblazoned a gold-colored symbolic sun, atom, oil derrick, windmill, and dynamo. It is crested by... increasing demands for energy. The sun, atom, oil derrick, windmill, and dynamo serve as representative...

10 CFR 1002.11 - Description of official seal.

Code of Federal Regulations, 2011 CFR

2011-01-01

... is emblazoned a gold-colored symbolic sun, atom, oil derrick, windmill, and dynamo. It is crested by... increasing demands for energy. The sun, atom, oil derrick, windmill, and dynamo serve as representative...

10 CFR 1002.11 - Description of official seal.

Code of Federal Regulations, 2014 CFR

2014-01-01

... is emblazoned a gold-colored symbolic sun, atom, oil derrick, windmill, and dynamo. It is crested by... increasing demands for energy. The sun, atom, oil derrick, windmill, and dynamo serve as representative...

10 CFR 1002.11 - Description of official seal.

Code of Federal Regulations, 2012 CFR

2012-01-01

... is emblazoned a gold-colored symbolic sun, atom, oil derrick, windmill, and dynamo. It is crested by... increasing demands for energy. The sun, atom, oil derrick, windmill, and dynamo serve as representative...

A Structured Process Description of a Pragmatic Implementation Project: Improving Integrated Care for Older Persons in Residential Care Homes

PubMed Central

Poot, Antonius J.; de Waard, Claudia S.; Wind, Annet W.; Caljouw, Monique A. A.; Gussekloo, Jacobijn

2017-01-01

Evaluation of the implementation of integrated care can differ from trial-based research due to complexity. Therefore, we examined whether a theory-based method for process description of implementation can contribute to improvement of evidence-based care. MOVIT, a Dutch project aimed at implementing integrated care for older vulnerable persons in residential care homes, was used as a case study. The project activities were defined according to implementation taxonomy and mapped in a matrix of theoretical levels and domains. Project activities mainly targeted professionals (both individual and group). A few activities targeted the organizational level, whereas none targeted the policy level, or the patient, or the “social, political, and legal” domains. However, the resulting changes in care delivery arrangement had consequences for professionals, patients, organizations, and the social, political, and legal domains. A structured process description of a pragmatic implementation project can help assess the fidelity and quality of the implementation, and identify relevant contextual factors for immediate adaptation and future research. The description showed that, in the MOVIT project, there was a discrepancy between the levels and domains targeted by the implementation activities and those influenced by the resulting changes in delivery arrangement. This could have influenced, in particular, the adoption and sustainability of the project. PMID:29161944

A Structured Process Description of a Pragmatic Implementation Project: Improving Integrated Care for Older Persons in Residential Care Homes.

PubMed

Poot, Antonius J; de Waard, Claudia S; Wind, Annet W; Caljouw, Monique A A; Gussekloo, Jacobijn

2017-01-01

Evaluation of the implementation of integrated care can differ from trial-based research due to complexity. Therefore, we examined whether a theory-based method for process description of implementation can contribute to improvement of evidence-based care. MOVIT, a Dutch project aimed at implementing integrated care for older vulnerable persons in residential care homes, was used as a case study. The project activities were defined according to implementation taxonomy and mapped in a matrix of theoretical levels and domains. Project activities mainly targeted professionals (both individual and group). A few activities targeted the organizational level, whereas none targeted the policy level, or the patient, or the "social, political, and legal" domains. However, the resulting changes in care delivery arrangement had consequences for professionals, patients, organizations, and the social, political, and legal domains. A structured process description of a pragmatic implementation project can help assess the fidelity and quality of the implementation, and identify relevant contextual factors for immediate adaptation and future research. The description showed that, in the MOVIT project, there was a discrepancy between the levels and domains targeted by the implementation activities and those influenced by the resulting changes in delivery arrangement. This could have influenced, in particular, the adoption and sustainability of the project.

Listing of awardee names: Active awards

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

Not Available

1994-07-01

This catalog/directory presents DOE`s procurement and assistance data system, arranged according to awardee name, bin, completion date, description of work, division, vendor ID, city, state, congressional district, contract value, obligations to date, P/S.

Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics.

PubMed

Erban, Radek

2016-02-01

Molecular dynamics (MD) simulations of ions (K + , Na + , Ca 2+ and Cl - ) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parametrized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.

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) .

Sustained phase separation and spin glass in Co-doped K x Fe 2 - y Se 2 single crystals

DOE PAGES

Ryu, Hyejin; Wang, Kefeng; Opacic, M.; ...

2015-11-19

We describe Co substitution effects in K xFe 2-y-zCo zSe 2 (0.06 ≤ z ≤ 1.73) single crystal alloys. By 3.5% of Co doping superconductivity is suppressed whereas phase separation of semiconducting K 2Fe 4Se 5 and superconducting/metallic K xFe 2Se 2 is still present. We show that the arrangement and distribution of superconducting phase (stripe phase) is connected with the arrangement of K, Fe and Co atoms. Semiconducting spin glass is found in proximity to superconducting state, persisting for large Co concentrations. At high Co concentrations ferromagnetic metallic state emerges above the spin glass. This is coincident withmore » changes of the unit cell, arrangement and connectivity of stripe conducting phase.« less

[7,13-Bis(2-aminobenzyl)-1,4,10-trioxa-7,13-diazacyclopentadecane]diisothiocyanatobarium(II).

PubMed

Avecilla, Fernando; Esteban, David; Platas-Iglesias, Carlos; De Blas, Andres; Rodríguez-Blas, Teresa

2003-01-01

The X-ray crystal structure of the title complex, [Ba(NCS)(2)(C(24)H(36)N(4)O(3))], indicates that the Ba(II) cation is nine-coordinate in the solid state, being fully encapsulated by the organic receptor ligand. The receptor adopts a syn arrangement, with both pendant arms oriented on the same side of the crown moiety. The distance between the two amine N atoms is 3.911 (12) A, while the pivotal N atoms are 5.322 (10) A apart.

A New-Type of Long-Range Restructuring of Ordered Metal Surfaces Induced by Lateral Adsorbate Interactions: Iodide on AU(110) Electrodes

DTIC Science & Technology

1994-02-01

separated by monoatomic steps. The direction of the (110) gold rows is evident in the atomic- resolution image of a uniform terrace, shown in Fig. 2A...distinguish between the average surface energy of a gold atom within a (110) terrace and at a monoatomic step (edge) site. The difference between these...having (3 x 2) symmetry (coverage - 0.67), is imaged instead of the substrate, with the iodide arranged in parallel close-packed rows in between the gold

Status of The General Atomics Low Speed Urban Maglev Technology Development Program

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

Gurol, S; Baldi, R; Bever, D

2004-06-16

This paper presents the status of General Atomics Urban Maglev Program. The development provides an innovative approach for low speed transportation suitable for very challenging urban environments. Permanent magnets arranged in a 'Halbach' array configuration produce a relatively stiff magnetic suspension operating with an air gap of 25 mm. The project has progressed from design and prototype hardware testing, to the construction of a 120-meter full-scale test track, located in San Diego, California. Dynamic testing of the levitation, propulsion and guidance systems is being performed.

Structure identification methods for atomistic simulations of crystalline materials

DOE PAGES

Stukowski, Alexander

2012-05-28

Here, we discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.

Interpretation of ES, CS, and IOS approximations within a translational--internal coupling scheme. I. Atom--diatom collisions

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

Coombe, D.A.; Snider, R.F.

1979-12-01

Rotational invariance is applied to the description of atom--diatom collisions in a translational--internal coupling scheme, to obtain energy sudden (ES), centrifugal sudden (CS), and infinite order sudden (IOS) approximations to the reduced scattering S matrix S (j-barlambda-bar;L;jlambda). The method of presentation emphasizes that the translational--internal coupling scheme is actually the more natural description of collision processes in which one or more directions are assumed to be conserved.

Molecular events during the early stages of aggregation of GNNQQNY: An all atom MD simulation study of randomly dispersed peptides.

PubMed

Srivastava, Alka; Balaji, Petety V

2015-12-01

This study probes the early events during lag phase of aggregation of GNNQQNY using all atom MD simulations in explicit solvent. Simulations were performed by varying system size, temperature and starting configuration. Peptides dispersed randomly in the simulation box come together early on in the simulation and form aggregates. These aggregates are dynamic implying the absence of stabilizing interactions. This facilitates the exploration of alternate arrangements. The constituent peptides sample a variety of conformations, frequently re-orient and re-arrange with respect to each other and dissociate from/re-associate with the aggregate. The size and lifetime of aggregates vary depending upon the number of inter-peptide backbone H-bonds. Most of the aggregates formed are amorphous but crystalline aggregates of smaller size (mainly 2-mers) do appear and sustain for varying durations of time. The peptides in crystalline 2-mers are mostly anti-parallel. The largest crystalline aggregate that appears is a 4-mer in a single sheet and a 4-, 5-, or 6-mer in double layered arrangement. Crystalline aggregates grow either by the sequential addition of peptides, or by the head-on or lateral collision-adhesion of 2-mers. The formation of various smaller aggregates suggests the polymorphic nature of oligomers and heterogeneity in the lag phase. Copyright © 2015 Elsevier Inc. All rights reserved.

Photoelectron Holographic Atomic Arrangement Imaging of Cleaved Bimetal-intercalated Graphite Superconductor Surface

PubMed Central

Matsui, Fumihiko; Eguchi, Ritsuko; Nishiyama, Saki; Izumi, Masanari; Uesugi, Eri; Goto, Hidenori; Matsushita, Tomohiro; Sugita, Kenji; Daimon, Hiroshi; Hamamoto, Yuji; Hamada, Ikutaro; Morikawa, Yoshitada; Kubozono, Yoshihiro

2016-01-01

From the C 1s and K 2p photoelectron holograms, we directly reconstructed atomic images of the cleaved surface of a bimetal-intercalated graphite superconductor, (Ca, K)C8, which differed substantially from the expected bulk crystal structure based on x-ray diffraction (XRD) measurements. Graphene atomic images were collected in the in-plane cross sections of the layers 3.3 Å and 5.7 Å above the photoelectron emitter C atom and the stacking structures were determined as AB- and AA-type, respectively. The intercalant metal atom layer was found between two AA-stacked graphenes. The K atomic image revealing 2 × 2 periodicity, occupying every second centre site of C hexagonal columns, was reconstructed, and the Ca 2p peak intensity in the photoelectron spectra of (Ca, K)C8 from the cleaved surface was less than a few hundredths of the K 2p peak intensity. These observations indicated that cleavage preferentially occurs at the KC8 layers containing no Ca atoms. PMID:27811975

4-(4-Meth­oxy­phen­yl)-2-methyl­but-3-yn-2-ol

PubMed Central

Eissmann, Frank; Kafurke, Uwe; Weber, Edwin

2010-01-01

The mol­ecular structure of the title compound, C12H14O2, features a nearly coplanar arrangement including the aromatic ring, the C C—C group and the ether O atom. The maximum deviation from the least-squares plane of these ten atoms is 0.0787 (8) Å for the ether O atom. In the crystal, mol­ecules are connected via O—H⋯O hydrogen bonds (involving the hy­droxy O atom both as hydrogen-bond donor and acceptor) and weaker (ar­yl)C—H⋯π(ar­yl) contacts, leading to the formation of strands running parallel to the b axis. Further stabilization results from weaker (meth­yl)C—H⋯π(acetyl­ene) inter­actions between different strands. PMID:21588063

Magnified pseudo-elemental map of atomic column obtained by Moiré method in scanning transmission electron microscopy.

PubMed

Kondo, Yukihito; Okunishi, Eiji

2014-10-01

Moiré method in scanning transmission electron microscopy allows observing a magnified two-dimensional atomic column elemental map of a higher pixel resolution with a lower electron dose unlike conventional atomic column mapping. The magnification of the map is determined by the ratio between the pixel size and the lattice spacing. With proper ratios for the x and y directions, we could observe magnified elemental maps, homothetic to the atomic arrangement in the sample of SrTiO3 [0 0 1]. The map showed peaks at all expected oxygen sites in SrTiO3 [0 0 1]. © The Author 2014. 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.

Atomic resolution study of the interfacial bonding at Si3N4/CeO2-δ grain boundaries

NASA Astrophysics Data System (ADS)

Walkosz, W.; Klie, R. F.; Öǧüt, S.; Borisevich, A.; Becher, P. F.; Pennycook, S. J.; Idrobo, J. C.

2008-08-01

Using a combination of atomic-resolution Z-contrast imaging and electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope, we examine the atomic and electronic structures at the interface between Si3N4 (101¯0) and CeO2-d intergranular film (IGF). Ce atoms are observed to segregate to the interface in a two-layer periodic arrangement, which is significantly different from the structure observed in a previous study. Our EELS experiments show (i) oxygen in direct contact with the terminating Si3N4 open-ring structures, (ii) a change in the Ce valence from a nominal oxidation state of +3 to almost +4 moving from the interface into the IGF, and (iii) a uniform concentration of Si in the film.

High-emission cold cathode

DOEpatents

Mancebo, L.

1974-01-29

A field-emission cathode having a multitude of field emission points for emitting a copious stream of electrons when subjected to a high field is described. The cathode is constructed by compressing a multitude of tungsten strips alternately arranged with molybdenum strips and copper ribbons or compressing alternately arranged copper plated tungsten and molybdenum strips, heating the arrangement to braze the tungsten and molybdenum strips together with the copper, machining and grinding the exposed strip edges of one side of the brazed arrangement to obtain a precisely planar surface, etching a portion of the molybdenum and copper to leave the edges of the tungsten strips protruding for electron emission, and subjecting the protruding edges of the tungsten strips to a high electric field to degas and roughen the surface to pnovide a large number of emitting points. The resulting structure is particularly useful as a cathode in a transversely excited gaseous laser where the cathode is mounted in a vacuum chamber for emitting electrons under the influence of a high electric field between the cathode and an extractor grid. The electrons pass through the extractor grid, a thin window in the wall of the laser chamber and into the laser chamber which is filled with a gaseous mixture of helium, nitrogen, and carbon dioxide. A second grid is mounted on the gaseous side of the window. The electrons pass into the laser chamber under the influence of a second electric field between the second grid and an anode in the laser chamber to raise selected gas atoms of the gaseous mixture to appropriately excited states so that a subsequent coherent light beam passing through the mixture transversely to the electron stream through windows in opposite ends of the laser chamber stimulates the excited atoms to amplify the beam. (Official Gazette)

NHEXAS PHASE I ARIZONA STUDY--TECHNICIAN WALKTHROUGH QUESTIONNAIRE DATA

EPA Science Inventory

The Technician Walk-through Questionnaire data set updates information about each household from the Descriptive Questionnaire and includes relevant information regarding dwelling arrangements, as well as interior and exterior residential characteristics. The information is from...

Hospital contract management: a descriptive profile.

PubMed Central

Alexander, J A; Lewis, B L

1984-01-01

Despite the dramatic growth in hospital contract management in the last decade, research only recently has begun to provide insights into the structure, operation, and effectiveness of these arrangements. Two descriptive questions regarding hospital contract management are addressed in an effort to increase correspondence between theoretical and evaluative research in this area: (1) how do contract-managed hospitals differ from traditionally managed hospitals? and (2) how do contract-managed hospitals differ from each other? Principal discriminating variables in the analyses are hospital size, control, urban-rural location, region, management organization control, and management organization size. Results of the analysis on a sample of 406 contract-managed hospitals and 401 unaffiliated hospitals reveal important differences between contract-managed and traditionally managed hospitals as well as among contract management organizations. These findings are discussed in terms of their implications for future research and performance evaluations on contract management arrangements. PMID:6490376

Current and planned shared service arrangements in Wisconsin local and tribal health departments.

PubMed

Madamala, Kusuma; Young, Nancy; Young, Dustin; Giese, Lieske; Brandenberg, Terry; Zahner, Susan

2014-01-01

The objective of this study was to explore current and future use of shared service arrangements as a management strategy to increase capacity to provide public health essential services in Wisconsin. An online cross-sectional survey of 99 local and tribal health departments in Wisconsin was conducted. Select variables from the 2010 Wisconsin Local Health Department Survey were merged. Other data sources included results from a Board of Health governance analysis and the Wisconsin Department of Health Services region data. Descriptive analysis was performed of current and future shared service arrangements and the characteristics of the types of arrangements and agreements in place. Ninety-one of 99 Wisconsin local and tribal health departments responded, yielding a 92% response rate. Seventy-one percent of respondents currently share services with 1 or more other health departments. More frequent arrangements were present in programmatic areas than in departmental operations. Most frequently reported motivators include making better use of resources, providing better services, and responding to program requirements. Extensive qualitative comments indicate arrangements accomplished what the local health department hoped it would with perceived gains in efficiency and effectiveness. There is widespread use of shared services among health departments in Wisconsin. Extensive qualitative comments suggest participant satisfaction with what the arrangements have accomplished. Motivating factors in developing the arrangements and limited mention of expiration dates suggest continued study of how these arrangements may evolve. Further examination of shared services as a potential mechanism to advance service effectiveness and efficiency is needed.

Periodic Table of Students.

ERIC Educational Resources Information Center

Johnson, Mike

1998-01-01

Presents an exercise in which an eighth-grade science teacher decorated the classroom with a periodic table of students. Student photographs were arranged according to similarities into vertical columns. Students were each assigned an atomic number according to their placement in the table. The table is then used to teach students about…

The "Protocenter" Concept: A Method for Teaching Stereochemistry

ERIC Educational Resources Information Center

Lewis, David E.

2010-01-01

The "protocenter", defined as an atom carrying two different attached groups in a nonlinear arrangement, is proposed as a concept useful for the introduction of chirality and geometric isomerism in introductory organic chemistry classes. Two protocenters are the minimum requirement for stereoisomers of a compound to exist. Protocenters may be…

Chemical Principles Revisited: Updating the Atomic Theory in General Chemistry.

ERIC Educational Resources Information Center

Whitman, Mark

1984-01-01

Presents a descriptive overview of recent achievements in atomic structure to provide instructors with the background necessary to enhance their classroom presentations. Topics considered include hadrons, quarks, leptons, forces, and the unified fields theory. (JN)

The Atom and the Ocean, Understanding the Atom Series.

ERIC Educational Resources Information Center

Hull, E. W. Seabrook

Included is a brief description of the characteristics of the ocean, its role as a resource for food and minerals, its composition and its interactions with land and air. The role of atomic physics in oceanographic exploration is illustrated by the use of nuclear reactors to power surface and submarine research vessels and the design and use of…

Environmental site description for a Uranium Atomic Vapor Laser Isotope Separation (U-AVLIS) production plant at the Oak Ridge Gaseous Diffusion Plant Site

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

Not Available

1991-09-01

In January 1990, the Secretary of Energy approved a plan for the demonstration and deployment of the Uranium Atomic Vapor Laser Isotope Separation (U-AVLIS) technology, with the near-term goal to provide the necessary information to make a deployment decision by November 1992. The U-AVLIS process is based on electrostatic extraction of photoionized U-235 atoms from an atomic vapor stream created by electron-beam vaporization of uranium metal alloy. A programmatic document for use in screening DOE sites to locate the U-AVLIS production plant was developed and implemented in two parts (Wolsko et al. 1991). The first part consisted of a seriesmore » of screening analyses, based on exclusionary and other criteria, that identified a reasonable number of candidate sites. These sites were then subjected to a more rigorous and detailed comparative analysis for the purpose of developing a short list of reasonable alternative sites for later environmental examination. This environmental site description (ESD) provides a detailed description of the ORGDP site and vicinity suitable for use in an environmental impact statement (EIS). The report is based on existing literature, data collected at the site, and information collected by Argonne National Laboratory (ANL) staff during a site visit. The organization of the ESD is as follows. Topics addressed in Sec. 2 include a general site description and the disciplines of geology, water resources, biotic resources, air resources, noise, cultural resources, land use, socioeconomics, and waste management. Identification of any additional data that would be required for an EIS is presented in Sec. 3. Following the site description and additional data requirements, Sec. 4 provides a short, qualitative assessment of potential environmental issues. 37 refs., 20 figs., 18 tabs.« less

Kinetics of Fast Atoms in the Terrestrial Atmosphere

NASA Technical Reports Server (NTRS)

Kharchenko, Vasili A.; Dalgarno, A.; Mellott, Mary (Technical Monitor)

2002-01-01

This report summarizes our investigations performed under NASA Grant NAG5-8058. The three-year research supported by the Geospace Sciences SR&T program (Ionospheric, Thermospheric, and Mesospheric Physics) has been designed to investigate fluxes of energetic oxygen and nitrogen atoms in the terrestrial thermosphere. Fast atoms are produced due to absorption of the solar radiation and due to coupling between the ionosphere and the neutral thermospheric gas. We have investigated the impact of hot oxygen and nitrogen atoms on the thermal balance, chemistry and radiation properties of the terrestrial thermosphere. Our calculations have been focused on the accurate quantitative description of the thermalization of O and N energetic atoms in collisions with atom and molecules of the ambient neutral gas. Upward fluxes of oxygen and nitrogen atoms, the rate of atmospheric heating by hot oxygen atoms, and the energy input into translational and rotational-vibrational degrees of atmospheric molecules have been evaluated. Altitude profiles of hot oxygen and nitrogen atoms have been analyzed and compared with available observational data. Energetic oxygen atoms in the terrestrial atmosphere have been investigated for decades, but insufficient information on the kinetics of fast atmospheric atoms has been a main obstacle for the interpretation of observational data and modeling of the hot geocorona. The recent development of accurate computational methods of the collisional kinetics is seen as an important step in the quantitative description of hot atoms in the thermosphere. Modeling of relaxation processes in the terrestrial atmosphere has incorporated data of recent observations, and theoretical predictions have been tested by new laboratory measurements.

The influence of molecular symmetry and topological factors on the internal heavy atom effect in aromatic and heteroaromatic compounds

NASA Astrophysics Data System (ADS)

Nijegorodov, N.; Mabbs, R.

2001-06-01

The absorption and fluorescence properties of 26 specially selected aromatic and heteroaromatic compounds, from different classes, are studied quantum chemically and experimentally at room temperature (293 K). Seven of these compounds have not been studied before. The compounds are arranged in seven groups, which illustrate different cases of the internal heavy atom effect. The quantum yield of fluorescence, γ and fluorescence decay time, τf of deaerated and non-deaerated cyclohexane or ethanol solutions are measured. The oscillator strength, fe, fluorescence rate constant, kf, natural lifetime, τ0t, and intersystem crossing rate constant, kST, were calculated for each compound. The orbital nature of the lowest excited singlet state and direction of polarization of the S0→ S1 transitions are determined using the PPP-CI method for each molecule. The investigation shows that substitution of a heavy atom(s) (Cl, S, Br, I etc.) into an aromatic or heteroaromatic molecule may produce different changes in all the fluorescence parameters (sometimes dramatically) and not necessarily lead to the quenching of fluorescence. Substitution of a heavy atom(s) may increase the value of the spin-orbit operator, \\Hcirc SO, if the S0→ S1 excitation is localized to some extent on a carbon atom bonded to a heavy atom(s) or on the heavy atom itself (Ö or S). Such substitution may change the symmetry of a molecule and hence the values of the ΨS 1\\HcircsoΨT i' matrix elements would change (in molecules of higher symmetry groups not all Ti states are able to mix with the perturbing S1 state). Such substitution may change the arrangement of Ti states below the S1, state and hence, the Franck-Condon factors would change. Such substitution may also change the value of the ΨS 0M jΨS 1 matrix element and, consequently, the oscillator strength of the S0→ S1 transition would change. A combination of all these possible changes determines the value of kf and kST and, consequently, determines the value of γ and τf. It is observed that in many cases, the value of the spin-orbit operator is related to the dipole moment operator, e.g. if the introduction of a heavy atom increases kST then, as a rule, it decreases fe( 1A→ 1La).

Compensatory Mitigation Site Protection Instrument Handbook and Fact Sheet

EPA Pesticide Factsheets

The site protection instrument is a written description of the legal arrangements including site ownership, management, and enforcement of any use restrictions that will be used to ensure the long-term protection of the compensatory mitigation project site

42 CFR 403.740 - Condition of participation: Staffing.

Code of Federal Regulations, 2010 CFR

2010-10-01

...: Education, training, and performance evaluation. (1) The RNHCI must ensure that staff (including contractors and other individuals working under arrangement) have the necessary education and training concerning... to, training related to the individual job description, performance expectations, applicable...

U.S.-MEXICO BORDER PROGRAM ARIZONA BORDER STUDY--TECHNICIAN WALKTHROUGH QUESTIONNAIRE DATA

EPA Science Inventory

The Technician Walk-through Questionnaire data set updates information about each household from the Descriptive Questionnaire and includes relevant information regarding dwelling arrangements, as well as interior and exterior residential characteristics. The information is from...

Short Films--Sure Winners: A Select List of the Best of the Recent Releases.

ERIC Educational Resources Information Center

Reingoldas, Elena; And Others

1979-01-01

Lists and offers brief descriptions of 47 recently released short films, arranged in the following categories: literary adaptations, profiles and personal growth, energy and technology, upbeat and positive, and human concerns. (FL)

Self-consistent mapping of the ab initio calculations to the multi-orbital p- d model: Magnetism in α-FeSi2 films as the effect of the local environment

NASA Astrophysics Data System (ADS)

Zhandun, V.; Zamkova, N.; Ovchinnikov, S.; Sandalov, I.

2017-11-01

To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behavior of the real system in these regions is checked by the ab initio calculations. As an example, we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counterintuitive result: a ferromagnetism arises due to an increase in Si concentration in Fe1-xSi2+ x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3).

PubMed

Kucheriv, Olesia I; Shylin, Sergii I; Ilina, Tetiana A; Dechert, Sebastian; Gural'skiy, Il'ya A

2015-04-01

In the crystal of the title compound, [Fe(NCS)3(H2O)3]·3C6H8N2, the Fe(III) cation is located on a threefold rotation axis and is coordinated by three N atoms of the thiocyanate anions and three water mol-ecules in a fac arrangement, forming a slightly distorted N3O3 octa-hedron. Stabilization within the crystal structure is provided by O-H⋯N hydrogen bonds; the H atoms from coordinating water mol-ecules act as donors to the N atoms of guest 2,3-di-methyl-pyrazine mol-ecules, leading to a three-dimensional supra-molecular framework.

Crystal structure of fac-aquatricarbonyl[(S)-valin-ato-κ(2) N,O]-rhenium(I).

PubMed

Piletska, Kseniia O; Domasevitch, Kostiantyn V; Shtemenko, Alexander V

2016-04-01

In the mol-ecule of the title compound, [Re(C5H10NO2)(CO)3(H2O)], the Re(I) atom adopts a distorted octa-hedral coordination sphere defined by one aqua and three carbonyl ligands as well as one amino N and one carboxyl-ate O atom of the chelating valinate anion. The carbonyl ligands are arranged in a fac-configuration around the Re(I) ion. In the crystal, an intricate hydrogen-bonding system under participation of two O-H, two N-H and one C-H donor groups and the carboxyl-ate and carbonyl O atoms as acceptor groups contribute to the formation of a three-dimensional supra-molecular network.

Emerging chemical strategies for imprinting magnetism in graphene and related 2D materials for spintronic and biomedical applications.

PubMed

Tuček, Jiří; Błoński, Piotr; Ugolotti, Juri; Swain, Akshaya Kumar; Enoki, Toshiaki; Zbořil, Radek

2018-06-05

Graphene, a single two-dimensional sheet of carbon atoms with an arrangement mimicking the honeycomb hexagonal architecture, has captured immense interest of the scientific community since its isolation in 2004. Besides its extraordinarily high electrical conductivity and surface area, graphene shows a long spin lifetime and limited hyperfine interactions, which favors its potential exploitation in spintronic and biomedical applications, provided it can be made magnetic. However, pristine graphene is diamagnetic in nature due to solely sp2 hybridization. Thus, various attempts have been proposed to imprint magnetic features into graphene. The present review focuses on a systematic classification and physicochemical description of approaches leading to equip graphene with magnetic properties. These include introduction of point and line defects into graphene lattices, spatial confinement and edge engineering, doping of graphene lattice with foreign atoms, and sp3 functionalization. Each magnetism-imprinting strategy is discussed in detail including identification of roles of various internal and external parameters in the induced magnetic regimes, with assessment of their robustness. Moreover, emergence of magnetism in graphene analogues and related 2D materials such as transition metal dichalcogenides, metal halides, metal dinitrides, MXenes, hexagonal boron nitride, and other organic compounds is also reviewed. Since the magnetic features of graphene can be readily masked by the presence of magnetic residues from synthesis itself or sample handling, the issue of magnetic impurities and correct data interpretations is also addressed. Finally, current problems and challenges in magnetism of graphene and related 2D materials and future potential applications are also highlighted.

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1992-01-01

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

The Au modified Ge(1 1 0) surface

NASA Astrophysics Data System (ADS)

Zhang, L.; Kabanov, N. S.; Bampoulis, P.; Saletsky, A. M.; Zandvliet, H. J. W.; Klavsyuk, A. L.

2018-05-01

The pristine Ge(1 1 0) surface is composed of Ge pentagons, which are arranged in relatively large (16 × 2) and c(8 × 10) unit cells. The deposition of sub-monolayer amounts of Au and mild annealing results into de-reconstructed Ge(1 1 0) regions completely free of Ge pentagons and regions composed of nanowires that are aligned along the high symmetry [ 1 1 bar 0 ] direction of the Ge(1 1 0) surface. The de-reconstructed Ge(1 1 0) regions consist of atomic rows that are aligned along the [ 1 1 bar 0 ] direction. A substantial fraction of these substrate rows are straight and resemble the atom rows of the unreconstructed, i.e. bulk terminated, Ge(1 1 0) surface, whereas the other substrate rows have a meandering appearance. These meandering atom rows are comprised of two types of atoms, one type that appears dim, whereas the other type appears bright in filled-state scanning tunneling microscopy images. Using density functional theory calculations, we have tested more than 20 different atomic models for the meandering atom rows. The density functional theory calculations reveal that it is energetically favorable for the deposited Au atoms to exchange position with Ge atoms in the first layer. Based on these findings we conclude that the bright atoms are Ge atoms, whereas the dim atoms are Au atoms.

Free RCK arrangement in Kch, a putative escherichia coli potassium channel, as suggested by electron crystallography.

PubMed

Kuang, Qie; Purhonen, Pasi; Jegerschöld, Caroline; Koeck, Philip J B; Hebert, Hans

2015-01-06

The ligand-gated potassium channels are stimulated by various kinds of messengers. Previous studies showed that ligand-gated potassium channels containing RCK domains (the regulator of the conductance of potassium ion) form a dimer of tetramer structure through the RCK octameric gating ring in the presence of detergent. Here, we have analyzed the structure of Kch, a channel of this type from Escherichia coli, in a lipid environment using electron crystallography. By combining information from the 3D map of the transmembrane part of the protein and docking of an atomic model of a potassium channel, we conclude that the RCK domains face the solution and that an RCK octameric gating ring arrangement does not form under our crystallization condition. Our findings may be applied to other potassium channels that have an RCK gating ring arrangement. Copyright © 2015 Elsevier Ltd. All rights reserved.

Topological Weyl semimetals in Bi1 -xSbx alloys

NASA Astrophysics Data System (ADS)

Su, Yu-Hsin; Shi, Wujun; Felser, Claudia; Sun, Yan

2018-04-01

We investigated Weyl semimetal (WSM) phases in bismuth antimony (Bi1 -xSbx ) alloys by combination of atomic composition and arrangement. Via first-principles calculations, we found two WSM states with Sb concentrations of x =0.5 and 0.83 with specific inversion-symmetry-broken elemental arrangement. The Weyl points are close to the Fermi level in both of these two WSM states. Therefore, it is likely to obtain Weyl points in Bi-Sb alloy. The WSM phase provides a reasonable explanation for the current transport study of Bi-Sb alloy with the violation of Ohm's law [D. Shin, Y. Lee, M. Sasaki, Y. H. Jeong, F. Weickert, J. B. Betts, H.-J. Kim, K.-S. Kim, and J. Kim, Nat. Mater. 16, 1096 (2017), 10.1038/nmat4965]. This paper shows that the topological phases in Bi-Sb alloys depend on both elemental composition and their specific arrangement.

Note: High-speed Z tip scanner with screw cantilever holding mechanism for atomic-resolution atomic force microscopy in liquid

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

Reza Akrami, Seyed Mohammad; Miyata, Kazuki; Asakawa, Hitoshi

High-speed atomic force microscopy has attracted much attention due to its unique capability of visualizing nanoscale dynamic processes at a solid/liquid interface. However, its usability and resolution have yet to be improved. As one of the solutions for this issue, here we present a design of a high-speed Z-tip scanner with screw holding mechanism. We perform detailed comparison between designs with different actuator size and screw arrangement by finite element analysis. Based on the design giving the best performance, we have developed a Z tip scanner and measured its performance. The measured frequency response of the scanner shows a flatmore » response up to ∼10 kHz. This high frequency response allows us to achieve wideband tip-sample distance regulation. We demonstrate the applicability of the scanner to high-speed atomic-resolution imaging by visualizing atomic-scale calcite crystal dissolution process in water at 2 s/frame.« less

A permanent magnet trap for buffer gas cooled atoms and molecules

NASA Astrophysics Data System (ADS)

Nohlmans, D.; Skoff, S. M.; Hendricks, R. J.; Segal, D. M.; Sauer, B. E.; Hinds, E. A.; Tarbutt, M. R.

2013-05-01

Cold molecules are set to provide a wealth of new science compared to their atomic counterparts. Here we want to present preliminary results for cooling and trapping atoms/molecules in a permanent magnetic trap. By replacing the conventional buffer gas cell with an arrangement of permanent magnets, we will be able to trap a fraction of the molecules right where they are cooled. For this purpose we have designed a quadrupole trap using NdFeB magnets, which has a trap depth of 0.4 K for molecules with a magnetic moment of 1 μB. Cold helium gas is pulsed into the trap region by a solenoid valve and the atoms/molecules are subsequently ablated into this and cooled via elastic collisions, leaving a fraction of them trapped. This new set-up is currently being tested with lithium atoms as they are easier to make. After having optimised the trapping and detection processes, we will use the same trap for YbF molecules.

Descriptive Chemistry in High School Curriculum.

ERIC Educational Resources Information Center

Rajan, Raj G.

1983-01-01

Discusses incorporation of descriptive chemistry and scientific/technical writing at the high school level. After discussing the periodic table, each student prepares a paper discussing the history, atomic data, occurring/extraction/purification, properties, and uses of an element. (JN)

Atomic oxygen effects measurements for shuttle missions STS-8 and 41-G

NASA Technical Reports Server (NTRS)

Visentine, James T. (Compiler)

1988-01-01

The effects of the atomic oxygen interactions upon optical coatings, thin metallized films, and advanced spacecraft materials, such as high temperature coatings for infrared optical systems are summarized. Also included is a description of a generic model proposed by JPL, which may explain the atomic oxygen interaction mechanisms that lead to surface recession and weight loss.

Entanglement between collective fields via atomic coherence effects

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

Zhang Xiu; Department of Physics, Xiaogan University, Xiaogan 432000; Hu Xiangming

2010-01-15

We explore the quantum entanglement between two collective fields via atomic coherence effects. For three-level atoms in V configuration driven by two applied fields on two-photon resonance, one coherent superposition of the excited states is not excited, which is the counterpart of coherent population trapping. The coherence-induced depopulation makes two cavity fields in each collection combine into a quantum-beat, i.e., equivalently, the difference mode of the two components decouples from the driven atoms. The two sum modes, when they are arranged in the four-wave mixinglike interactions, can be prepared in Einstein-Podolsky-Rosen entangled state. Correspondingly, any two individual fields from differentmore » collective modes are entangled with each other. Furthermore, the effects of thermal reservoir and laser linewidths are discussed, and a generalization is given to the case in which each quantum beat involves more than two modes.« less

Method for preparing ultraflat, atomically perfect areas on large regions of a crystal surface by heteroepitaxy deposition

DOEpatents

El Gabaly, Farid; Schmid, Andreas K.

2013-03-19

A novel method of forming large atomically flat areas is described in which a crystalline substrate having a stepped surface is exposed to a vapor of another material to deposit a material onto the substrate, which material under appropriate conditions self arranges to form 3D islands across the substrate surface. These islands are atomically flat at their top surface, and conform to the stepped surface of the substrate below at the island-substrate interface. Thereafter, the deposited materials are etched away, in the etch process the atomically flat surface areas of the islands transferred to the underlying substrate. Thereafter the substrate may be cleaned and annealed to remove any remaining unwanted contaminants, and eliminate any residual defects that may have remained in the substrate surface as a result of pre-existing imperfections of the substrate.

Cell response to nanocrystallized metallic substrates obtained through severe plastic deformation.

PubMed

Bagherifard, Sara; Ghelichi, Ramin; Khademhosseini, Ali; Guagliano, Mario

2014-06-11

Cell-substrate interface is known to control the cell response and subsequent cell functions. Among the various biophysical signals, grain structure, which indicates the repeating arrangement of atoms in the material, has also proved to play a role of significant importance in mediating the cell activities. Moreover, refining the grain size through severe plastic deformation is known to provide the processed material with novel mechanical properties. The potential application of such advanced materials as biomedical implants has recently been evaluated by investigating the effect of different substrate grain sizes on a wide variety of cell activities. In this review, recent advances in biomedical applications of severe plastic deformation techniques are highlighted with special attention to the effect of the obtained nano/ultra-fine-grain size on cell-substrate interactions. Various severe plastic deformation techniques used for this purpose are discussed presenting a brief description of the mechanism for each process. The results obtained for each treatment on cell morphology, adhesion, proliferation, and differentiation, as well as the in vivo studies, are discussed. Finally, the advantages and challenges regarding the application of these techniques to produce multifunctional bio-implant materials are addressed.

30 CFR 401.19 - Reporting procedures.

Code of Federal Regulations, 2014 CFR

2014-07-01

... Mineral Resources GEOLOGICAL SURVEY, DEPARTMENT OF THE INTERIOR STATE WATER RESEARCH INSTITUTE PROGRAM... identifiable research projects undertaken pursuant to the Act. (b) Each institute shall submit to the granting... application of research results; (6) A description of cooperative arrangements with other educational...

30 CFR 401.19 - Reporting procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... Mineral Resources GEOLOGICAL SURVEY, DEPARTMENT OF THE INTERIOR STATE WATER RESEARCH INSTITUTE PROGRAM... identifiable research projects undertaken pursuant to the Act. (b) Each institute shall submit to the granting... application of research results; (6) A description of cooperative arrangements with other educational...

30 CFR 401.19 - Reporting procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... Mineral Resources GEOLOGICAL SURVEY, DEPARTMENT OF THE INTERIOR STATE WATER RESEARCH INSTITUTE PROGRAM... identifiable research projects undertaken pursuant to the Act. (b) Each institute shall submit to the granting... application of research results; (6) A description of cooperative arrangements with other educational...

30 CFR 401.19 - Reporting procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... Mineral Resources GEOLOGICAL SURVEY, DEPARTMENT OF THE INTERIOR STATE WATER RESEARCH INSTITUTE PROGRAM... identifiable research projects undertaken pursuant to the Act. (b) Each institute shall submit to the granting... application of research results; (6) A description of cooperative arrangements with other educational...

30 CFR 401.19 - Reporting procedures.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Mineral Resources GEOLOGICAL SURVEY, DEPARTMENT OF THE INTERIOR STATE WATER RESEARCH INSTITUTE PROGRAM... identifiable research projects undertaken pursuant to the Act. (b) Each institute shall submit to the granting... application of research results; (6) A description of cooperative arrangements with other educational...

The Sounds of Nanoscience: Acoustic STM Analogues

ERIC Educational Resources Information Center

Euler, Manfred

2013-01-01

A hands-on model of scanning tunnelling microscopy (STM) is presented. It uses near-field imaging with sound and computer assisted visualization to create acoustic mappings of resonator arrangements. Due to the (partial) analogy of matter and sound waves the images closely resemble STM scans of atoms. Moreover, the method can be extended to build…

Arbitrary unitary transformations on optical states using a quantum memory

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

Campbell, Geoff T.; Pinel, Olivier; Hosseini, Mahdi

2014-12-04

We show that optical memories arranged along an optical path can perform arbitrary unitary transformations on frequency domain optical states. The protocol offers favourable scaling and can be used with any quantum memory that uses an off-resonant Raman transition to reversibly transfer optical information to an atomic spin coherence.

Multipartite quantum correlations among atoms in QED cavities

NASA Astrophysics Data System (ADS)

Batle, J.; Farouk, A.; Tarawneh, O.; Abdalla, S.

2018-02-01

We study the nonlocality dynamics for two models of atoms in cavity quantum electrodynamics (QED); the first model contains atoms in a single cavity undergoing nearest-neighbor interactions with no initial correlation, and the second contains atoms confined in n different and noninteracting cavities, all of which were initially prepared in a maximally correlated state of n qubits corresponding to the atomic degrees of freedom. The nonlocality evolution of the states in the second model shows that the corresponding maximal violation of a multipartite Bell inequality exhibits revivals at precise times, defining, nonlocality sudden deaths and nonlocality sudden rebirths, in analogy with entanglement. These quantum correlations are provided analytically for the second model to make the study more thorough. Differences in the first model regarding whether the array of atoms inside the cavity is arranged in a periodic or open fashion are crucial to the generation or redistribution of quantum correlations. This contribution paves the way to using the nonlocality multipartite correlation measure for describing the collective complex behavior displayed by slightly interacting cavity QED arrays.

Effect of gradual ordering of Ge/Sb atoms on chemical bonding: A proposed mechanism for the formation of crystalline Ge2Sb2Te5

NASA Astrophysics Data System (ADS)

Singh, Janpreet; Singh, Gurinder; Kaura, Aman; Tripathi, S. K.

2018-04-01

Using first principle calculations, we study the atomic arrangement and bonding mechanism in the crystalline phase of Ge2Sb2Te5 (GST). It is found that the stability of GST depends on the gradual ordering of Ge/Sb atoms. The configurations with different concentration of Ge/Sb in layers have been analyzed by the partial density of state, electron localization function and Bader charge distribution. The s and p-states of Ge atom alter with different stacking configurations but there is no change in Sb and Te atom states. Our findings show that the bonding between Ge-Te is not only responsible for the stability of GST alloy but can also predict which composition can show generic features of phase change material. As the number of Ge atoms near to vacancy layer decreases, Ge donates more charge. A growth model has been proposed for the formation of crystalline phase which justifies the structure models proposed in the literature.

Simulation of a 3D MOT-Optical Molasses Hybrid for Potassium-41 Atoms

NASA Astrophysics Data System (ADS)

Peterson, W. A.; Wrubel, Jonathan

2017-04-01

We report a design and numerical model for a 3D magneto-optical trap (MOT)-optical molasses hybrid for potassium-41 atoms. In this arrangement, the usual quadrupole magnetic field is replaced by an octupole field. The octupole field has a central region of very low magnetic field where our simulations show that the atoms experience an optical molasses, resulting in sub-doppler cooling not possible in a quadrupole MOT. The simulations also show that the presence of the magneto-optical trapping force at the edge of the cooling beams provides a restoring force which cycles atoms through the molasses region. We plan to use this hybrid trap to directly load a far off-resonance optical dipole trap. Because the atoms are recycled for multiple passes through the molasses, we expect a higher phase-space density of atoms loaded into the dipole trap. Similar hybrid cooling schemes should be relevant for lithium-6 and lithium-7, which also have poorly resolved D2 hyperfine structure. Research Corporation for Science Advancement, Cottrell College Science Award.

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

Laskowski, Lukasz, E-mail: lukasz.laskowski@kik.pcz.pl; Laskowska, Magdalena, E-mail: magdalena.laskowska@onet.pl; Jelonkiewicz, Jerzy, E-mail: jerzy.jelonkiewicz@kik.pcz.pl

The SBA-15 silica thin films containing copper ions anchored inside channels via propyl phosphonate groups are investigated. Such materials were prepared in the form of thin films, with hexagonally arranged pores, laying rectilinear to the substrate surface. However, in the case of our thin films, their free standing form allowed for additional research possibilities, that are not obtainable for typical thin films on a substrate. The structural properties of the samples were investigated by X-ray reflectometry, atomic force microscopy (AFM) and transmission electron microscopy (TEM). The molecular structure was examined by Raman spectroscopy supported by numerical simulations. Magnetic measurements (SQUIDmore » magnetometry and EPR spectroscopy) showed weak antiferromagnetic interactions between active units inside silica channels. Consequently, the pores arrangement was determined and the process of copper ions anchoring by propyl phosphonate groups was verified in unambiguous way. Moreover, the type of interactions between magnetic atoms was determined. - Highlights: • Functionalized free-standing SBA-15 thin films were synthesized for a first time. • Thin films synthesis procedure was described in details. • Structural properties of the films were thoroughly investigated and presented. • Magnetic properties of the novel material was investigated and presented.« less

QED theory of multiphoton transitions in atoms and ions

NASA Astrophysics Data System (ADS)

Zalialiutdinov, Timur A.; Solovyev, Dmitry A.; Labzowsky, Leonti N.; Plunien, Günter

2018-03-01

This review surveys the quantum theory of electromagnetic radiation for atomic systems. In particular, a review of current theoretical studies of multiphoton processes in one and two-electron atoms and highly charged ions is provided. Grounded on the quantum electrodynamics description the multiphoton transitions in presence of cascades, spin-statistic behaviour of equivalent photons and influence of external electric fields on multiphoton in atoms and anti-atoms are discussed. Finally, the nonresonant corrections which define the validity of the concept of the excited state energy levels are introduced.

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

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

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

2015-04-15

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

A Closer Look at a Stronger Titanium

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

Joshi, Vineet; Devaraj, Arun

2016-04-01

An improved titanium alloy – stronger than any commercial titanium alloy currently on the market – gets its strength from the novel way atoms are arranged to form a special nanostructure. For the first time, researchers at Pacific Northwest National Laboratory have been able to see this alignment and then manipulate it to make it even stronger. Using powerful electron microscopes and a unique atom probe imaging approach at EMSL, the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility located at PNNL, they were able to peer deep inside the alloy’s nanostructure to see what was happening.

Structural paradox in submonolayer chlorine coverage on Au(111)

NASA Astrophysics Data System (ADS)

Zheltov, V. V.; Cherkez, V. V.; Andryushechkin, B. V.; Zhidomirov, G. M.; Kierren, B.; Fagot-Revurat, Y.; Malterre, D.; Eltsov, K. N.

2014-05-01

In this work, we present a combined low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT) study of chlorine adsorption on Au(111) at low coverages. Our STM study of Cl/Au(111) system has shown that at submonolayer coverages (θ < 0.1 ML) chlorine atoms form chainlike structures with abnormally short distances of 3.8 Å between them. Our DFT calculations have shown that chlorine atoms can interact with each other through distortion of the substrate and this indirect elastic interaction is strong enough to affect their arrangement in the chainlike structures.

A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms

NASA Astrophysics Data System (ADS)

Huo, Ming-Xia; Nie, Wei; Hutchinson, David A. W.; Kwek, Leong Chuan

2014-08-01

Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a ``hairline'' solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions.

A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms.

PubMed

Huo, Ming-Xia; Nie, Wei; Hutchinson, David A W; Kwek, Leong Chuan

2014-08-08

Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a "hairline" solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions.

Theoretical predictions of a bucky-diamond SiC cluster.

PubMed

Yu, Ming; Jayanthi, C S; Wu, S Y

2012-06-15

A study of structural relaxations of Si(n)C(m) clusters corresponding to different compositions, different relative arrangements of Si/C atoms, and different types of initial structure, reveals that the Si(n)C(m) bucky-diamond structure can be obtained for an initial network structure constructed from a truncated bulk 3C-SiC for a magic composition corresponding to n = 68 and m = 79. This study was performed using a semi-empirical Hamiltonian (SCED-LCAO) since it allowed an extensive search of different types of initial structures. However, the bucky-diamond structure predicted by this method was also confirmed by a more accurate density functional theory (DFT) based method. The bucky-diamond structure exhibited by a SiC-based system represents an interesting paradigm where a Si atom can form three-coordinated as well as four-coordinated networks with carbon atoms and vice versa and with both types of network co-existing in the same structure. Specifically, the bucky-diamond structure of the Si(68)C(79) cluster consists of a 35-atom diamond-like inner core (four-atom coordinations) suspended inside a 112-atom fullerene-like shell (three-atom coordinations).

Thermal Environment for Classrooms. Central System Approach to Air Conditioning.

ERIC Educational Resources Information Center

Triechler, Walter W.

This speech compares the air conditioning requirements of high-rise office buildings with those of large centralized school complexes. A description of one particular air conditioning system provides information about the system's arrangement, functions, performance efficiency, and cost effectiveness. (MLF)

Price Elasticity of Demand: An A-Level Economics Revision Exercise.

ERIC Educational Resources Information Center

Williams, Paul

1992-01-01

Presents a review exercise requiring students to sort diagrams and descriptions of price elasticity of demand. Reports that students are given jumbled diagrams and explanations that they must arrange in proper form. Reveals that some items are designed as distractors. (SG)

Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR

PubMed Central

Fenwick, R. Bryn; van den Bedem, Henry; Fraser, James S.; Wright, Peter E.

2014-01-01

Detailed descriptions of atomic coordinates and motions are required for an understanding of protein dynamics and their relation to molecular recognition, catalytic function, and allostery. Historically, NMR relaxation measurements have played a dominant role in the determination of the amplitudes and timescales (picosecond–nanosecond) of bond vector fluctuations, whereas high-resolution X-ray diffraction experiments can reveal the presence of and provide atomic coordinates for multiple, weakly populated substates in the protein conformational ensemble. Here we report a hybrid NMR and X-ray crystallography analysis that provides a more complete dynamic picture and a more quantitative description of the timescale and amplitude of fluctuations in atomic coordinates than is obtainable from the individual methods alone. Order parameters (S2) were calculated from single-conformer and multiconformer models fitted to room temperature and cryogenic X-ray diffraction data for dihydrofolate reductase. Backbone and side-chain order parameters derived from NMR relaxation experiments are in excellent agreement with those calculated from the room-temperature single-conformer and multiconformer models, showing that the picosecond timescale motions observed in solution occur also in the crystalline state. These motions are quenched in the crystal at cryogenic temperatures. The combination of NMR and X-ray crystallography in iterative refinement promises to provide an atomic resolution description of the alternate conformational substates that are sampled through picosecond to nanosecond timescale fluctuations of the protein structure. The method also provides insights into the structural heterogeneity of nonmethyl side chains, aromatic residues, and ligands, which are less commonly analyzed by NMR relaxation measurements. PMID:24474795

Three-dimensional structure of porcine pancreatic carboxypeptidase B with an acetate ion and two zinc atoms in the active site

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

Akparov, V. Kh., E-mail: valery@akparov.ru; Timofeev, V. I., E-mail: tostars@mail.ru; Maghsoudi, N. N., E-mail: maghsudi@yahoo.com

2017-03-15

Crystals of porcine pancreatic carboxypeptidase B (CPB) were grown by the capillary counter-diffusion method in the presence of polyethylene glycol and zinc acetate. The three-dimensional structure of CPB was determined at 1.40 Å resolution using the X-ray diffraction data set collected from the crystals of the enzyme at the SPring 8 synchrotron facility and was refined to R{sub fact} = 17.19%, R{sub free} = 19.78%. The structure contains five zinc atoms, two of which are present in the active site of the enzyme, and an acetate ion. The arrangement of an additional zinc atom in the active site and themore » acetate ion is different from that reported by Yoshimoto et al.« less

Electronic Structure of Two-Dimensional Hydrocarbon Networks of sp2 and sp3 C Atoms

NASA Astrophysics Data System (ADS)

Fujii, Yasumaru; Maruyama, Mina; Wakabayashi, Katsunori; Nakada, Kyoko; Okada, Susumu

2018-03-01

Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon atoms, which are alternately arranged in a hexagonal manner. All networks were semiconductors with a finite energy gap at the Γ point, which monotonically decreased with the increase of the oligoacene length. As a result of a Kagome network of oligoacene connected through sp3 C atoms, the networks possess peculiar electron states in their valence and conduction bands, which consist of a flat dispersion band and a Dirac cone. The total energy of the networks depends on the oligoacene length and has a minimum for the network comprising naphthalene.

A thermally driven differential mutation approach for the structural optimization of large atomic systems

NASA Astrophysics Data System (ADS)

Biswas, Katja

2017-09-01

A computational method is presented which is capable to obtain low lying energy structures of topological amorphous systems. The method merges a differential mutation genetic algorithm with simulated annealing. This is done by incorporating a thermal selection criterion, which makes it possible to reliably obtain low lying minima with just a small population size and is suitable for multimodal structural optimization. The method is tested on the structural optimization of amorphous graphene from unbiased atomic starting configurations. With just a population size of six systems, energetically very low structures are obtained. While each of the structures represents a distinctly different arrangement of the atoms, their properties, such as energy, distribution of rings, radial distribution function, coordination number, and distribution of bond angles, are very similar.

(6-Acetyl-1,3,7-trimethyl­lumazine-κ3 O 4,N 5,O 6)bis­(triphenyl­phosphine-κP)copper(I) hexa­fluorido­phosphate

PubMed Central

Hueso-Ureña, Francisco; Illán-Cabeza, Nuria A.; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.

2010-01-01

The title compound, [Cu(C11H12N4O3)(C18H15P)2]PF6, is the third example reported in the literature of a five-coordinated CuIP2NO2 system. The metal is coordinated to both PPh3 mol­ecules through the P atoms and to the pyrazine ring of the lumazine mol­ecule through an N atom in a trigonal–planar arrangement; two additional coordinated O atoms, at Cu—O distances longer than 2.46 Å, complete the coordination. The coordination environment can be described as an inter­mediate square-pyramidal/trigonal–bipyramidal (SP/TBP) polyhedron. PMID:21579625

Atomic structures of Ruddlesden-Popper faults in LaCoO3/SrRuO3 multilayer thin films induced by epitaxial strain

NASA Astrophysics Data System (ADS)

Wang, Wei; Zhang, Hui; Shen, Xi; Guan, Xiangxiang; Yao, Yuan; Wang, Yanguo; Sun, Jirong; Yu, Richeng

2018-05-01

In this paper, scanning transmission electron microscopy is used to study the microstructures of the defects in LaCoO3/SrRuO3 multilayer films grown on the SrTiO3 substrates, and these films have different thickness of SrRuO3 (SRO) layers. Several types of Ruddlesden-Popper (R.P.) faults at an atomic level are found, and these chemical composition fluctuations in the growth process are induced by strain fields originating from the film-film and film-substrate lattice mismatches. Furthermore, we propose four types of structural models based on the atomic arrangements of the R.P. planar faults, which severely affect the functional properties of the films.

On the tunneling time of ultracold atoms through a system of two mazer cavities.

PubMed

Badshah, Fazal; Ge, Guo-Qin; Irfan, Muhammad; Qamar, Sajid; Qamar, Shahid

2018-01-30

We study the resonant tunneling of ultraslow atoms through a system of high quality microwave cavities. We find that the phase tunneling time across the two coupled cavities exhibits more frequent resonances as compared to the single cavity interaction. The increased resonances are instrumental in the display of an alternate sub and superclassical character of the tunneling time along the momentum axis with increasing energies of the incident slow atoms. Here, the intercavity separation appears as an additional controlling parameter of the system that provides an efficient control of the superclassical behavior of the phase tunneling time. Further, we find that the phase time characteristics through two cavity system has the combined features of the tunneling through a double barrier and a double well arrangements.

FOREWORD: Fifty years of atomic time-keeping: 1955 to 2005

NASA Astrophysics Data System (ADS)

Quinn, Terry

2005-06-01

The year 2005 is the centenary of Einstein's four famous papers that were published in 1905. This anniversary is being widely celebrated all over the world and, indeed, 2005 has been dubbed World Year of Physics. The year 2005, however, also marks the fiftieth anniversary of the first operation of Essen and Parry's caesium beam atomic frequency standard at the NPL in May 1955. While Einstein's papers signalled a revolution in physics and in our understanding of the natural world, the first atomic clock signalled a revolution in time-keeping that has become, among other things, one of the most powerful tools in pushing back the frontiers of Einstein's theories of special and general relativity. The atomic clock has also had consequences for navigation comparable to those brought about by Harrison's mechanical clocks almost exactly two hundred years before. Harrison's H3 was completed in 1757 and H4 in 1759. The atomic clock, and the creation of an atomic time scale that quickly followed, led ten years later to the adoption of an atomic definition for the SI second in Resolution 1 of the 13th General Conference on Weights and Measures, 1967/68. This marked the end of time-keeping based on the movements of the heavenly bodies that had beaten the rhythm of the days and the seasons since the dawn of human civilization. Fifty years on is a good occasion to look back, to look forward and at the same time to examine where we are today, in terms of measuring time. While we still arrange for our atomic clocks to show noon when the sun is overhead on the Greenwich meridian, everything else has changed in the fifty years since 1955. In this special issue of Metrologia the reader will find articles on the development of the atomic clock, its theory and practice, how the first atomic time scale was devised and formally introduced and how we maintain atomic time today, as well as articles looking forward to even more accurate clocks and time scales. Included also are articles on the commercial development of atomic clocks of various types and on some of their applications. At the beginning there is a deliberate emphasis on the history of the introduction of atomic time, including the technical problems to be resolved and the personalities involved. You will see that it includes one article based on notes left by Louis Essen himself, for which we are most grateful to his son, Mr Ray Essen, for permission to use them and to Dale Henderson of the NPL, who arranged them for publication here. I hope that this issue will stand as a reference for years to come and I am most grateful to all those who have contributed. I also wish to thank most particularly Norman Ramsey, whose name is indelibly associated with atomic clocks, for having contributed the first article to this special issue.

Strongly-correlated crystal-field approach to heavy-fermion compounds and to 3d oxides

NASA Astrophysics Data System (ADS)

Radwanski, Ryszard; Ropka, Zofia

2005-03-01

The description of electronic and magnetic properties of real compounds like LaMnO3, LaCoO3, Na2V3O7, FeO, NdAl2 and ErNi5 as well as heavy-fermion superconductor UPd2Al3 and heavy-fermion metal YbRh2Si2, both zero-temperature ground state properties and thermodynamics, will be presented pointing out the existence of a discrete atomic-like low-energy, in the meV scale, electronic structure. This low-energy many-electron discrete atomic-like electronic structure is governed by very strong electron correlations, predominantly on-site, by the intra-atomic spin-orbit coupling and by details of the local surrounding (crystal-field interactions), but later is modified by inter-site interactions. Our studies indicate that there is the highest time to ``unquench'' the orbital moment in solid state physics in description of 3d-/4f-/5f-atom containing compounds and that heavy-fermion phenomena are of the relativistic origin.

Valence atom with bohmian quantum potential: the golden ratio approach

PubMed Central

2012-01-01

Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively. Results The results, based on the so-called double variational algorithm for chemical spaces of reactivity, are fundamental and, among other issues regarding chemical bonding, solve the existing paradox of using a cubic parabola to describe a quadratic charge dependency. Conclusions Overall, the paper provides a qualitative-quantitative explanation of chemical reactivity based on more than half of an electronic pair in bonding, and provide new, more realistic values for the so-called “universal” electronegativity and chemical hardness of atomic systems engaged in reactivity (analogous to the atoms-in-molecules framework). PMID:23146157

High temperature aqueous stress corrosion testing device

DOEpatents

Bornstein, A.N.; Indig, M.E.

1975-12-01

A description is given of a device for stressing tensile samples contained within a high temperature, high pressure aqueous environment, thereby permitting determination of stress corrosion susceptibility of materials in a simple way. The stressing device couples an external piston to an internal tensile sample via a pull rod, with stresses being applied to the sample by pressurizing the piston. The device contains a fitting/seal arrangement including Teflon and weld seals which allow sealing of the internal system pressure and the external piston pressure. The fitting/seal arrangement allows free movement of the pull rod and the piston.

Doping of Semiconducting Atomic Chains

NASA Technical Reports Server (NTRS)

Toshishige, Yamada; Kutler, Paul (Technical Monitor)

1997-01-01

Due to the rapid progress in atom manipulation technology, atomic chain electronics would not be a dream, where foreign atoms are placed on a substrate to form a chain, and its electronic properties are designed by controlling the lattice constant d. It has been shown theoretically that a Si atomic chain is metallic regardless of d and that a Mg atomic chain is semiconducting or insulating with a band gap modified with d. For electronic applications, it is essential to establish a method to dope a semiconducting chain, which is to control the Fermi energy position without altering the original band structure. If we replace some of the chain atoms with dopant atoms randomly, the electrons will see random potential along the chain and will be localized strongly in space (Anderson localization). However, if we replace periodically, although the electrons can spread over the chain, there will generally appear new bands and band gaps reflecting the new periodicity of dopant atoms. This will change the original band structure significantly. In order to overcome this dilemma, we may place a dopant atom beside the chain at every N lattice periods (N > 1). Because of the periodic arrangement of dopant atoms, we can avoid the unwanted Anderson localization. Moreover, since the dopant atoms do not constitute the chain, the overlap interaction between them is minimized, and the band structure modification can be made smallest. Some tight-binding results will be discussed to demonstrate the present idea.

Imaging of radiation damage using complementary field ion microscopy and atom probe tomography.

PubMed

Dagan, Michal; Hanna, Luke R; Xu, Alan; Roberts, Steve G; Smith, George D W; Gault, Baptiste; Edmondson, Philip D; Bagot, Paul A J; Moody, Michael P

2015-12-01

Radiation damage in tungsten and a tungsten-tantalum alloy, both of relevance to nuclear fusion research, has been characterized using a combination of field ion microscopy (FIM) imaging and atom probe tomography (APT). While APT provides 3D analytical imaging with sub-nanometer resolution, FIM is capable of imaging the arrangements of single atoms on a crystal lattice and has the potential to provide insights into radiation induced crystal damage, all the way down to its smallest manifestation--a single vacancy. This paper demonstrates the strength of combining these characterization techniques. In ion implanted tungsten, it was found that atomic scale lattice damage is best imaged using FIM. In certain cases, APT reveals an identifiable imprint in the data via the segregation of solute and impurities and trajectory aberrations. In a W-5at%Ta alloy, a combined APT-FIM study was able to determine the atomic distribution of tantalum inside the tungsten matrix. An indirect method was implemented to identify tantalum atoms inside the tungsten matrix in FIM images. By tracing irregularities in the evaporation sequence of atoms imaged with FIM, this method enables the benefit of FIM's atomic resolution in chemical distinction between the two species. Copyright © 2015 Elsevier B.V. All rights reserved.

Workshop on Measurement Needs for Local-Structure Determination in Inorganic Materials

PubMed Central

Levin, Igor; Vanderah, Terrell

2008-01-01

The functional responses (e.g., dielectric, magnetic, catalytic, etc.) of many industrially-relevant materials are controlled by their local structure—a term that refers to the atomic arrangements on a scale ranging from atomic (sub-nanometer) to several nanometers. Thus, accurate knowledge of local structure is central to understanding the properties of nanostructured materials, thereby placing the problem of determining atomic positions on the nanoscale—the so-called “nanostructure problem”—at the center of modern materials development. Today, multiple experimental techniques exist for probing local atomic arrangements; nonetheless, finding accurate comprehensive, and robust structural solutions for the nanostructured materials still remains a formidable challenge because any one of these methods yields only a partial view of the local structure. The primary goal of this 2-day NIST-sponsored workshop was to bring together experts in the key experimental and theoretical areas relevant to local-structure determination to devise a strategy for the collaborative effort required to develop a comprehensive measurement solution on the local scale. The participants unanimously agreed that solving the nanostructure problem—an ultimate frontier in materials characterization—necessitates a coordinated interdisciplinary effort that transcends the existing capabilities of any single institution, including national laboratories, centers, and user facilities. The discussions converged on an institute dedicated to local structure determination as the most viable organizational platform for successfully addressing the nanostructure problem. The proposed “institute” would provide an intellectual infrastructure for local structure determination by (1) developing and maintaining relevant computer software integrated in an open-source global optimization framework (Fig. 2), (2) connecting industrial and academic users with experts in measurement techniques, (3) developing and maintaining pertinent databases, and (4) providing necessary education and training. PMID:27096131

Arrangement of Renal Arteries in Guinea Pig.

PubMed

Mazensky, David; Flesarova, Slavka

2017-03-01

The aim of this study was to describe origin, localization, and variations of renal arteries in guinea pig. The study was carried out on 26 adult guinea pigs. We prepared corrosion casts of the guinea pig arterial system. Batson's corrosion casting kit no. 17 was used as the casting medium. In 57.7% of specimens, a. renalis dextra was present as a single vessel with different level of its origin from aorta abdominalis. In 38.5% of specimens, two aa. renales dextrae were present with variable origin and arrangement. The presence of three aa. renales dextrae we found in one specimen. In 76.9% of specimens, a. renalis sinistra was present as a single vessel with different level of its origin from aorta abdominalis and variable arrangement. In 23.1% of specimens, we found two aa. renales sinistrae with variable origin and arrangement. The anatomical knowledge of the renal arteries, and its variations are of extreme importance for the surgeon that approaches the retroperitoneal region in several experiments, results of which are extrapolated in human. This is the first work dealing with the description of renal arteries arrangement in guinea pig. Anat Rec, 300:556-559, 2017. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

An Overview of American Publishing for Librarians.

ERIC Educational Resources Information Center

Facente, Gary

1986-01-01

A financial survey of the American publishing scene (estimated net book sales, expenses for publishing and marketing professional books) is followed by descriptions of the editorial and marketing processes. Practices relating to contracts, imprints, distribution arrangements, and remainders are described noting changes in contemporary publishing…

Nonmonotonic velocity dependence of atomic friction.

PubMed

Reimann, Peter; Evstigneev, Mykhaylo

2004-12-03

We propose a theoretical model for friction force microscopy experiments with special emphasis on the realistic description of dissipation and inertia effects. Its main prediction is a nonmonotonic dependence of the friction force upon the sliding velocity of the atomic force microscope tip relative to an atomically flat surface. The region around the force maximum can be approximately described by a universal scaling law and should be observable under experimentally realistic conditions.

Crucial Experiments in Quantum Physics.

ERIC Educational Resources Information Center

Trigg, George L.

The six experiments included in this monography are titled Blackbody Radiation, Collision of Electrons with Atoms, The Photoelectric Effect, Magnetic Properties of Atoms, The Scattering of X-Rays, and Diffraction of Electrons by a Crystal Lattice. The discussion provides historical background by giving description of the original experiments and…

Environmental site description for a Uranium Atomic Vapor Laser Isotope Separation (U-AVLIS) production plant at the Paducah Gaseous Diffusion Plant site

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

Marmer, G.J.; Dunn, C.P.; Moeller, K.L.

Uranium enrichment in the United States has utilized a diffusion process to preferentially enrich the U-235 isotope in the uranium product. The U-AVLIS process is based on electrostatic extraction of photoionized U-235 atoms from an atomic vapor stream created by electron-beam vaporization of uranium metal alloy. The U-235 atoms are ionized when precisely tuned laser light -- of appropriate power, spectral, and temporal characteristics -- illuminates the uranium vapor and selectively photoionizes the U-235 isotope. A programmatic document for use in screening DOE site to locate a U-AVLIS production plant was developed and implemented in two parts. The first partmore » consisted of a series of screening analyses, based on exclusionary and other criteria, that identified a reasonable number of candidate sites. These sites were subjected to a more rigorous and detailed comparative analysis for the purpose of developing a short list of reasonable alternative sites for later environmental examination. This environmental site description (ESD) provides a detailed description of the PGDP site and vicinity suitable for use in an environmental impact statement (EIS). The report is based on existing literature, data collected at the site, and information collected by Argonne National Laboratory (ANL) staff during a site visit. 65 refs., 15 tabs.« less

Low-Energy Elastic Electron Scattering by Atomic Oxygen

NASA Technical Reports Server (NTRS)

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

2006-01-01

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

Financial Support for Community Colleges: A Bibliographic Summary with Abstracts.

ERIC Educational Resources Information Center

Maricopa County Community Coll. District, Phoenix, AZ.

This annotated bibliography, arranged alphabetically by title, cites ERIC information analysis products; state annual fiscal reports, budget recommendations, and descriptive reports; articles; project reports; case studies; position papers; and monographs. Topics covered by these materials include: issues and trends in community college financing,…

Occupational Information 1990/91. Volume II.

ERIC Educational Resources Information Center

Nebraska Univ., Lincoln. Nebraska Career Information System.

The Nebraska Occupational Information books (volumes I and II) contain information about 386 different occupations in the state and answer questions about specific occupations in detail. The descriptions are arranged according to a U.S. Department of Labor classification system, with occupational titles clustered in general groups of selected…

Cataloging and Organizing Microcomputer Software--Where Do We Go from First Base?

ERIC Educational Resources Information Center

Choi, Susan E.

This position paper addresses general topics to be considered when organizing library software collections. Tasks involved in organizing and cataloging educational software collections are discussed, including arrangement/classification; the type of catalog; descriptions of the software; the general materials designator; storage requirements; and…

22 CFR 201.52 - Required documents.

Code of Federal Regulations, 2012 CFR

2012-04-01

... importer; (B) The quantity and the description of each item shipped, in sufficient detail, including the U... terms, or (ii) By the supplier of ocean transportation whenever USAID-finances the freight under any freight reimbursement arrangement. If shipment is made under a consecutive voyage or time charter and the...

22 CFR 201.52 - Required documents.

Code of Federal Regulations, 2013 CFR

2013-04-01

... importer; (B) The quantity and the description of each item shipped, in sufficient detail, including the U... terms, or (ii) By the supplier of ocean transportation whenever USAID-finances the freight under any freight reimbursement arrangement. If shipment is made under a consecutive voyage or time charter and the...

22 CFR 201.52 - Required documents.

Code of Federal Regulations, 2011 CFR

2011-04-01

... importer; (B) The quantity and the description of each item shipped, in sufficient detail, including the U... terms, or (ii) By the supplier of ocean transportation whenever USAID-finances the freight under any freight reimbursement arrangement. If shipment is made under a consecutive voyage or time charter and the...

22 CFR 201.52 - Required documents.

Code of Federal Regulations, 2014 CFR

2014-04-01

... importer; (B) The quantity and the description of each item shipped, in sufficient detail, including the U... terms, or (ii) By the supplier of ocean transportation whenever USAID-finances the freight under any freight reimbursement arrangement. If shipment is made under a consecutive voyage or time charter and the...

Sensational Studies in Marine Science.

ERIC Educational Resources Information Center

Keller, E. C., Jr.; Schroyer, Fred C.

1981-01-01

Presents a description of a five-week summer course in marine biology and oceanography offered to college-bound, secondary students with varied physical handicaps. Summarizes insights gained after four summer sessions related to communication problems, physical arrangements for the wheelchair-bound, and handicap-proof maps; evaluates the course's…

Occupational Information 1990/91. Volume I.

ERIC Educational Resources Information Center

Nebraska Univ., Lincoln. Nebraska Career Information System.

The Nebraska Occupational Information books (volumes I and II) contain information about 386 different occupations in the state and answer questions about specific occupations in detail. The descriptions are arranged according to a U.S. Department of Labor classification system, with occupational titles clustered in general groups of selected…

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.

Concerning Units.

ERIC Educational Resources Information Center

Wadlinger, Robert L.

1983-01-01

SI units come in two distinct types: fundamental (kilogram, meter) and descriptive (atom, molecule). Proper/improper uses of atom/molecule from historical cases are presented followed by a re-introduction of a light "wave (cycle)" unit and the clearly defined photon model which is deduced. Also examines omission of the fundamental unit "radon."…

From toothpaste to topological insulators and materials for valleytronics: The journeys of fluorinated tin

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Rivero, Pablo; Yan, Jia-An; Garcia-Suarez, Victor Manuel; Ferrer, Jaime

2015-03-01

Tin fluoride has a vast literature. This material is stable in bulk form at room temperature and has commercial applications that include fluorinated toothpaste. Bulk tin fluoride has a pair of fluorine atoms bridging two tin atoms. In the recent past the electronic properties of 2D tin with honeycomb structure have been discussed thus generating a wealth of literature that emphasizes its non-topologically-trivial electronic properties due to the combination of a Dirac-like dispersion and a strong spin-orbit coupling given its large atomic mass. Nevertheless the stability of such freestanding structures has been contested recently. As it turns out, the most stable form of fluorinated tin does not possess a graphane-like structure either. In the most stable phase to be discussed here, fluorine atoms tilt away from (graphane-like) positions over/below tin atoms; in an atomistic arrangement similar to the one seen on their parent bulk structure. Electronic properties depend on atomistic coordination, and the most stable form of fluorinated tin does not possess non-trivial topological properties. Nevertheless it represents a new paradigm for valleytronics in 2D.

First-principles study of the solid solution of hydrogen in lanthanum

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

Schoellhammer, Gunther; Herzig, Peter; Wolf, Walter

2011-09-01

Results from first-principles investigations of the energetical, structural, electronic, and vibrational properties of model structures probing the metal-rich region of the lanthanum-hydrogen system, i.e., the region of the solid solution of hydrogen in lanthanum, are presented. We have studied the site preference and the ordering tendency of hydrogen atoms interstitially bonded in close-packed lanthanum. Spatially separated hydrogen atoms have turned out to exhibit an energetical preference for the occupation of octahedral interstitial sites at low temperature. Indications for a reversal of the site preference in favor of the occupation of tetrahedral interstitial sites at elevated temperature have been found. Linearmore » arrangements consisting of pairs of octahedrally and/or tetrahedrally coordinated hydrogen atoms collinearly bonded to a central lanthanum atom have turned out to be energetically favorable structure elements. Further stabilization is achieved if such hydrogen pairs are in turn linked together so that extended chains of La-H bonds are formed. Pair formation and chain linking counteract the energetical preference for octahedral coordination observed for separated hydrogen atoms.« less

Production of an ordered (B2) CuPd nanoalloy by low-temperature annealing under hydrogen atmosphere.

PubMed

Yamauchi, Miho; Tsukuda, Tatsuya

2011-05-14

CuPd (1/1) nanoalloys composed of disordered body-centered-cubic crystals (crystal size = 1.6 nm) were prepared by synchronous reduction of Cu and Pd precursor ions with NaBH(4). In situ XRD measurement revealed that Cu and Pd atoms in the CuPd nanoalloys are arranged into an ordered B2 structure under exposure to H(2) (5 kPa) at 373 K. Ordering of Cu and Pd atoms over a longer distance (up to 3.6 nm) was achieved by annealing the nanoalloys for a longer time under a H(2) atmosphere.

Dislocation structures of Σ3 {112} twin boundaries in face centered cubic metals

NASA Astrophysics Data System (ADS)

Wang, J.; Anderoglu, O.; Hirth, J. P.; Misra, A.; Zhang, X.

2009-07-01

High resolution transmission electron microscopy of nanotwinned Cu films revealed Σ3 {112} incoherent twin boundaries (ITBs), with a repeatable pattern involving units of three {111} atomic planes. Topological analysis shows that Σ3 {112} ITBs adopt two types of atomic structure with differing arrangements of Shockley partial dislocations. Atomistic simulations were performed for Cu and Al. These studies revealed the structure of the two types of ITBs, the formation mechanism and stability of the associated 9R phase, and the influence of stacking fault energies on them. The results suggest that Σ3 {112} ITBs may migrate through the collective glide of partial dislocations.

A Closer Look at a Stronger Titanium

ScienceCinema

Joshi, Vineet; Devaraj, Arun

2018-01-16

An improved titanium alloy – stronger than any commercial titanium alloy currently on the market – gets its strength from the novel way atoms are arranged to form a special nanostructure. For the first time, researchers at Pacific Northwest National Laboratory have been able to see this alignment and then manipulate it to make it even stronger. Using powerful electron microscopes and a unique atom probe imaging approach at EMSL, the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility located at PNNL, they were able to peer deep inside the alloy’s nanostructure to see what was happening.

1-Do-decyl-indoline-2,3-dione.

PubMed

Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

2014-02-01

The structure of the title compound, C20H29NO2, is isotypic to that of its homologue 1-octylindoline-2,3-dione. The indoline ring and the two carbonyl-group O atoms are approximately coplanar, the largest deviation from the mean plane being 0.0760 (10) Å. The mean plane through the fused-ring system is nearly perpendicular to the mean plane passing through the 1-dodecyl chain [dihedral angle = 77.69 (5)°]. All C atoms of the dodecyl group are in an anti-periplanar arrangement. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network.

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

NASA Astrophysics Data System (ADS)

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

2010-11-01

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

Tris-(hydroxyamino)triazines: high-affinity chelating tridentate O,N,O-hydroxylamine ligand for the cis-V(V)O2(+) cation.

PubMed

Nikolakis, Vladimiros A; Exarchou, Vassiliki; Jakusch, Tamás; Woolins, J Derek; Slawin, Alexandra M Z; Kiss, Tamás; Kabanos, Themistoklis A

2010-10-14

The treatment of the trichloro-1,3,5-triazine with N-methylhydroxylamine hydrochloride results in the replacement of the three chlorine atoms of the triazine ring with the function -N(OH)CH(3) yielding the symmetrical tris-(hydroxyamino)triazine ligand H(3)trihyat. Reaction of the ligand H(3)trihyat with NaV(V)O(3) in aqueous solution followed by addition of Ph(4)PCl gave the mononuclear vanadium(V) compound Ph(4)P[V(V)O(2)(Htrihyat)] (1). The structure of compound 1 was determined by X-ray crystallography and indicates that this compound has a distorted square-pyramidal arrangement around vanadium. The ligand Htrihyat(2-) is bonded to vanadium atom in a tridentate fashion at the triazine ring nitrogen atom and the two deprotonated hydroxylamido oxygen atoms. The high electron density of the triazine ring nitrogen atoms, which results from the resonative contribution of electrons of exocyclic nitrogen atoms, leads to a very strong V-N bond. The cis-[V(V)O(2)(Htrihyat)](-) species exhibits high hydrolytic stability in aqueous solution over a wide pH range, 2.5-11.5, as was evidenced by potentiometry.

1D chain formation by coadsorption of Pb and Bi on Cu(001): Determination using low energy electron diffraction

NASA Astrophysics Data System (ADS)

Kabiruzzaman, Md; Ahmed, Rezwan; Nakagawa, Takeshi; Mizuno, Seigi

2017-10-01

Coadsorption of two heavy metals, Pb and Bi, on Cu(001) at room temperature has been studied using low energy electron diffraction (LEED). c(4 × 4), c(2 × 2), and c(9√{ 2}×√{ 2}) phases are obtained at different coverages; here, we have determined the best-fit structure of c(4 × 4) phase. This structure can be described as a 1D substitutional chain arrangement of Pb and Bi atoms between the Cu rows along the [110] direction. The unit cell in the two-dimensional (2D) surface consists of one Bi atom, two Pb atoms, and four Cu atoms with one vacancy at the center. The optimal structure parameters demonstrate that Bi atoms are located at fourfold-hollow sites and that Pb atoms are laterally displaced by 0.78 Å from the fourfold-hollow site toward the vacancy. The reasons for the formation of the c(4 × 4) structure upon deposition of Pb and Bi on Cu(001) are discussed in comparison with a similar structure formed by the individual adsorption of Pb on the same substrate.

Silicene on Ag(1 1 1): Geometric and electronic structures of a new honeycomb material of Si

NASA Astrophysics Data System (ADS)

Takagi, Noriaki; Lin, Chun-Liang; Kawahara, Kazuaki; Minamitani, Emi; Tsukahara, Noriyuki; Kawai, Maki; Arafune, Ryuichi

2015-02-01

Silicene, a two-dimensional honeycomb sheet consisting of Si atoms, has attracted much attention as a new low-dimensional material because it gains various fascinating characteristics originating from the combination of Dirac fermion features with spin-orbit coupling. The novel properties such as the quantum spin Hall effect and the compatibility with the current Si device technologies have fueled competition to realize the silicene. This review article focuses on the geometric and electronic structures of silicene grown on Ag(1 1 1) investigated by scanning tunneling microcopy (STM), low energy electron diffraction (LEED) and density functional theory (DFT) calculations. The silicene on Ag(1 1 1) takes locally-buckled structure in which the Si atoms are displaced perpendicularly to the basal plane. As a result, several superstructures such as 4 × 4,√{ 13 } ×√{ 13 } R 13.9 °, 4 /√{ 3 } × 4 /√{ 3 } , and etc. emerge. The atomic arrangement of the 4 × 4 silicene has been determined by STM, DFT calculations and LEED dynamical analysis, while the other superstructures remain to be fully-resolved. In the 4 × 4 silicene, Si atoms are arranged to form a buckled honeycomb structure where six Si atoms of 18 Si atoms in the unit cell are displaced vertically. The displacements lead to the vertical shift of the substrate Ag atoms, indicating the non-negligible coupling at the interface between the silicene layer and the substrate. The interface coupling significantly modifies the electronic structure of the 4 × 4 silicene. No Landau level sequences were observed by scanning tunneling spectroscopy (STS) with magnetic fields applied perpendicularly to the sample surface. The DFT calculations showed that the π and π∗ bands derived from the Si 3pz are hybridized with the Ag electronic states, leading to the drastic modification in the band structure and then the absence of Dirac fermion features together with the two-dimensionality in the electronic states. These findings demonstrate that the strong coupling at the interface causes the symmetry breaking for the 4 × 4 silicene and as a result the disappearance of Dirac fermion features. The geometric and electronic structures of other superstructures are also discussed.

A RESTful API for Exchanging Materials Data in the AFLOWLIB.org Consortium

DTIC Science & Technology

2014-03-12

of North Texas, Denton TX 4Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham NC, 27708 †On leave from the...software tools, input and output data are maintained remotely, lowering cost, improving ecological sustainability (saving electricity ) and increas- ing...enthalpy_formation_atom) – Description. Returns the formation enthalpy ∆HF per unit cell (∆HF atomic per atom). For compounds ANABNB · · · with NA + NB

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Perilla, Juan R.; Schulten, Klaus

2017-07-01

Human immunodeficiency virus type 1 (HIV-1) infection is highly dependent on its capsid. The capsid is a large container, made of ~1,300 proteins with altogether 4 million atoms. Although the capsid proteins are all identical, they nevertheless arrange themselves into a largely asymmetric structure made of hexamers and pentamers. The large number of degrees of freedom and lack of symmetry pose a challenge to studying the chemical details of the HIV capsid. Simulations of over 64 million atoms for over 1 μs allow us to conduct a comprehensive study of the chemical-physical properties of an empty HIV-1 capsid, including its electrostatics, vibrational and acoustic properties, and the effects of solvent (ions and water) on the capsid. The simulations reveal critical details about the capsid with implications to biological function.

Atomic quantum corrals for Bose-Einstein condensates

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

Xiong Hongwei; Kavli Institute for Theoretical Physics China, Chinese Academy of Sciences, Beijing 100190; Wu Biao

2010-11-15

We consider the dynamics of Bose-Einstein condensates in a corral-like potential. Compared to the electronic quantum corrals, the atomic quantum corrals have the advantages of allowing direct and convenient observation of the wave dynamics, together with adjustable interaction strength. Our numerical study shows that these advantages not only allow exploration of the rich dynamical structures in the density distribution but also make the corrals useful in many other aspects. In particular, the corrals for atoms can be arranged into a stadium shape for the experimental visualization of quantum chaos, which has been elusive with electronic quantum corrals. The density correlationmore » is used to describe quantitatively the dynamical quantum chaos. Furthermore, we find that the interatomic interaction can greatly enhance the dynamical quantum chaos, for example, inducing a chaotic behavior even in circle-shaped corrals.« less

Quantitative Phase Analysis of Plasma-Treated High-Silica Materials

NASA Astrophysics Data System (ADS)

Kosmachev, P. V.; Abzaev, Yu. A.; Vlasov, V. A.

2018-06-01

The paper presents the X-ray diffraction (XRD) analysis of the crystal structure of SiO2 in two modifications, namely quartzite and quartz sand before and after plasma treatment. Plasma treatment enables the raw material to melt and evaporate after which the material quenches and condenses to form nanoparticles. The Rietveld refinement method is used to identify the lattice parameters of SiO2 phases. It is found that after plasma treatment SiO2 oxides are in the amorphous state, which are modeled within the microcanonical ensemble. Experiments show that amorphous phases are stable, and model X-ray reflection intensities approximate the experimental XRD patterns with fine precision. Within the modeling, full information is obtained for SiO2 crystalline and amorphous phases, which includes atom arrangement, structural parameters, atomic population of silicon and oxygen atoms in lattice sites.

Free-energy landscape of the villin headpiece in an all-atom force field.

PubMed

Herges, Thomas; Wenzel, Wolfgang

2005-04-01

We investigate the landscape of the internal free-energy of the 36 amino acid villin headpiece with a modified basin hopping method in the all-atom force field PFF01, which was previously used to predictively fold several helical proteins with atomic resolution. We identify near native conformations of the protein as the global optimum of the force field. More than half of the twenty best simulations started from random initial conditions converge to the folding funnel of the native conformation, but several competing low-energy metastable conformations were observed. From 76,000 independently generated conformations we derived a decoy tree which illustrates the topological structure of the entire low-energy part of the free-energy landscape and characterizes the ensemble of metastable conformations. These emerge as similar in secondary content, but differ in tertiary arrangement.

Study of crystallization mechanisms of Fe nanoparticle

NASA Astrophysics Data System (ADS)

Kien, P. H.; Trang, G. T. T.; Hung, P. K.

2017-06-01

In this paper, the nanoparticle (NP) Fe was investigated by means of molecular dynamics simulation. The crystallization mechanism was studied through the time evolution of crystal cluster and potential energies of different atom types. The simulation shows that the NP was crystallized into bcc crystal structure when it was annealed at 900 K for long times. At early stage of the annealing, small nuclei form in different places of NP and dissolve for short times. After long times some nuclei form and gather nearby which create the stable clusters in the core of NP. After that the crystal clusters grow in the direction to cover the core and then to spread into the surface of NP. Analyzing the energies of different type atoms, we found that the crystal growth is originated from specific atomic arrangement in the boundary region of crystal clusters.

Cohesive Relations for Surface Atoms in the Iron-Technetium Binary System

DOE PAGES

Taylor, Christopher D.

2011-01-01

Iron-technetium alloys are of relevance to the development of waste forms for disposition of radioactive technetium-99 obtained from spent nuclear fuel. Corrosion of candidate waste forms is a function of the local cohesive energy () of surface atoms. A theoretical model for calculating is developed. Density functional theory was used to construct a modified embedded atom (MEAM) potential for iron-technetium. Materials properties determined for the iron-technetium system were in good agreement with the literature. To explore the relationship between local structure and corrosion, MEAM simulations were performed on representative iron-technetium alloys and intermetallics. Technetium-rich phases have lower , suggesting thatmore » these phases will be more noble than iron-rich ones. Quantitative estimates of based on numbers of nearest neighbors alone can lead to errors up to 0.5 eV. Consequently, atomistic corrosion simulations for alloy systems should utilize physics-based models that consider not only neighbor counts, but also local compositions and atomic arrangements.« less

Single-Layer Limit of Metallic Indium Overlayers on Si(111).

PubMed

Park, Jae Whan; Kang, Myung Ho

2016-09-09

Density-functional calculations are used to identify one-atom-thick metallic In phases grown on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of metallic properties. We predict two metastable single-layer In phases, one sqrt[7]×sqrt[3] phase with a coverage of 1.4 monolayer (ML; here 1 ML refers to one In atom per top Si atom) and the other sqrt[7]×sqrt[7] phase with 1.43 ML, which indeed agree with experimental evidences. Both phases reveal quasi-1D arrangements of protruded In atoms, leading to 2D-metallic but anisotropic band structures and Fermi surfaces. This directional feature contrasts with the free-electron-like In-overlayer properties that are known to persist up to the double-layer thickness, implying that the ultimate 2D limit of In overlayers may have been achieved in previous studies of double-layer In phases.

In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes

NASA Astrophysics Data System (ADS)

Liu, Zheng; Ma, Lulu; Shi, Gang; Zhou, Wu; Gong, Yongji; Lei, Sidong; Yang, Xuebei; Zhang, Jiangnan; Yu, Jingjiang; Hackenberg, Ken P.; Babakhani, Aydin; Idrobo, Juan-Carlos; Vajtai, Robert; Lou, Jun; Ajayan, Pulickel M.

2013-02-01

Graphene and hexagonal boron nitride (h-BN) have similar crystal structures with a lattice constant difference of only 2%. However, graphene is a zero-bandgap semiconductor with remarkably high carrier mobility at room temperature, whereas an atomically thin layer of h-BN is a dielectric with a wide bandgap of ~5.9 eV. Accordingly, if precise two-dimensional domains of graphene and h-BN can be seamlessly stitched together, hybrid atomic layers with interesting electronic applications could be created. Here, we show that planar graphene/h-BN heterostructures can be formed by growing graphene in lithographically patterned h-BN atomic layers. Our approach can create periodic arrangements of domains with size ranging from tens of nanometres to millimetres. The resulting graphene/h-BN atomic layers can be peeled off the growth substrate and transferred to various platforms including flexible substrates. We also show that the technique can be used to fabricate two-dimensional devices, such as a split closed-loop resonator that works as a bandpass filter.

Unveiling the structural arrangements responsible for the atomic dynamics in metallic glasses during physical aging

NASA Astrophysics Data System (ADS)

Giordano, V. M.; Ruta, B.

2016-01-01

Understanding and controlling physical aging, that is, the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic motion in metallic glasses, with different aging regimes in contrast with the typical continuous aging observed in macroscopic quantities. By combining dynamical and structural synchrotron techniques, here for the first time we directly connect previously identified microscopic structural mechanisms with the peculiar atomic motion, providing a broader unique view of their complexity. We show that the atomic scale is dominated by the interplay between two processes: rearrangements releasing residual stresses related to a cascade mechanism of relaxation, and medium range ordering processes, which do not affect the local density, likely due to localized relaxations of liquid-like regions. As temperature increases, a surprising additional secondary relaxation process sets in, together with a faster medium range ordering, likely precursors of crystallization.

(5-Methyl­pyrazine-2-carboxyl­ato-κ2 N 1,O)bis­[2-(4-methyl­pyridin-2-yl-κN)-3,5-bis­(tri­fluoro­meth­yl)phenyl-κC 1]iridium(III) chloro­form hemisolvate

PubMed Central

Kim, Young-Inn; Song, Young-Kwang; Kang, Sung Kwon

2014-01-01

In the title complex, [Ir(C14H8F6N)2(C6H5N2O2)]·0.5CHCl3, the IrIII atom adopts a distorted octa­hedral geometry, being coordinated by three N atoms (arranged meridionally), two C atoms and one O atom of three bidentate ligands. The complex mol­ecules pack with no specific inter­molecular inter­actions between them. The SQUEEZE procedure in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148–155] was used to model a disordered chloro­form solvent mol­ecule; the calculated unit-cell data allow for the presence of half of this mol­ecule in the asymmetric unit. PMID:24764808

Atomic resolution of Lithium Ions in LiCoO

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

Shao-Horn, Yang; Croguennec, Laurence; Delmas, Claude

2003-03-18

LiCoO2 is the most common lithium storage material for lithium rechargeable batteries, used widely to power portable electronic devices such as laptop computers. Lithium arrangements in the CoO2 framework have a profound effect on the structural stability and electrochemical properties of LixCoO2 (0 < x < 1), however, probing lithium ions has been difficult using traditional X-ray and neutron diffraction techniques. Here we have succeeded in simultaneously resolving columns of cobalt, oxygen, and lithium atoms in layered LiCoO2 battery material using experimental focal series of LiCoO2 images obtained at sub-Angstrom resolution in a mid-voltage transmission electron microscope. Lithium atoms aremore » the smallest and lightest metal atoms, and scatter electrons only very weakly. We believe our observations of lithium to be the first by electron microscopy, and that they show promise to direct visualization of the ordering of lithium and vacancy in LixCoO2.« less

Atomically thin gallium layers from solid-melt exfoliation

PubMed Central

Kochat, Vidya; Samanta, Atanu; Zhang, Yuan; Bhowmick, Sanjit; Manimunda, Praveena; Asif, Syed Asif S.; Stender, Anthony S.; Vajtai, Robert; Singh, Abhishek K.; Tiwary, Chandra S.; Ajayan, Pulickel M.

2018-01-01

Among the large number of promising two-dimensional (2D) atomic layer crystals, true metallic layers are rare. Using combined theoretical and experimental approaches, we report on the stability and successful exfoliation of atomically thin “gallenene” sheets on a silicon substrate, which has two distinct atomic arrangements along crystallographic twin directions of the parent α-gallium. With a weak interface between solid and molten phases of gallium, a solid-melt interface exfoliation technique is developed to extract these layers. Phonon dispersion calculations show that gallenene can be stabilized with bulk gallium lattice parameters. The electronic band structure of gallenene shows a combination of partially filled Dirac cone and the nonlinear dispersive band near the Fermi level, suggesting that gallenene should behave as a metallic layer. Furthermore, it is observed that the strong interaction of gallenene with other 2D semiconductors induces semiconducting to metallic phase transitions in the latter, paving the way for using gallenene as promising metallic contacts in 2D devices. PMID:29536039

The phase diagrams of a spin 1/2 core and a spin 1 shell nanoparticle with a disordered interface

NASA Astrophysics Data System (ADS)

Zaim, N.; Zaim, A.; Kerouad, M.

2016-12-01

The critical and compensation behaviors, of a spherical ferrimagnetic nanoparticle, consisting of a ferromagnetic core of spin-1/2 A atoms, a ferromagnetic shell of spin-1 B atoms and a disordered interface in between that is characterized by a random arrangement of A and B atoms of ApB1-p type and a negative A - B coupling, are studied. The ground state phase diagrams of the system have been determined in the (JAB, D/jA) and (JB, D/jA) planes. Monte Carlo simulation based on Metropolis algorithm has been used to study the effects of the concentration parameter p, the crystal field, the coupling between B - B atoms jB and the antiferromagnetic interface coupling jAB on the phase diagrams and the magnetic properties of the system. It has been found that one, two or even three compensation point(s) can appear for appropriate values of the system parameters.

A solenoidal synthetic field and the non-Abelian Aharonov-Bohm effects in neutral atoms

PubMed Central

Huo, Ming-Xia; Nie, Wei; Hutchinson, David A. W.; Kwek, Leong Chuan

2014-01-01

Cold neutral atoms provide a versatile and controllable platform for emulating various quantum systems. Despite efforts to develop artificial gauge fields in these systems, realizing a unique ideal-solenoid-shaped magnetic field within the quantum domain in any real-world physical system remains elusive. Here we propose a scheme to generate a “hairline” solenoid with an extremely small size around 1 micrometer which is smaller than the typical coherence length in cold atoms. Correspondingly, interference effects will play a role in transport. Despite the small size, the magnetic flux imposed on the atoms is very large thanks to the very strong field generated inside the solenoid. By arranging different sets of Laguerre-Gauss (LG) lasers, the generation of Abelian and non-Abelian SU(2) lattice gauge fields is proposed for neutral atoms in ring- and square-shaped optical lattices. As an application, interference patterns of the magnetic type-I Aharonov-Bohm (AB) effect are obtained by evolving atoms along a circle over several tens of lattice cells. During the evolution, the quantum coherence is maintained and the atoms are exposed to a large magnetic flux. The scheme requires only standard optical access, and is robust to weak particle interactions. PMID:25103877

Crystal structure of the ternary silicide Gd2Re3Si5.

PubMed

Fedyna, Vitaliia; Kozak, Roksolana; Gladyshevskii, Roman

2014-12-01

A single crystal of the title compound, the ternary silicide digadolinium trirhenium penta-silicide, Gd2Re3Si5, was isolated from an alloy of nominal composition Gd20Re30Si50 synthesized by arc melting and investigated by X-ray single-crystal diffraction. Its crystal structure belongs to the U2Mn3Si5 structure type. All atoms in the asymmetric lie on special positions. The Gd site has site symmetry m..; the two Mn atoms have site symmetries m.. and 2.22; the three Si atoms have site symmetries m.., ..2 and 4.. . The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubo-octa-hedra and 13-vertex polyhedra. The Si atoms are arranged as tricapped trigonal prisms, bicapped square anti-prisms, or 11-vertex polyhedra. The crystal structure of the title compound is also related to the structure types CaBe2Ge2 and W5Si3. It can be represented as a stacking of Gd-centred polyhedra of composition [GdSi9]. The Re atoms form infinite chains with an Re-Re distance of 2.78163 (5) Å and isolated squares with an Re-Re distance of 2.9683 (6) Å.

Crystal structure of the ternary silicide Gd2Re3Si5

PubMed Central

Fedyna, Vitaliia; Kozak, Roksolana; Gladyshevskii, Roman

2014-01-01

A single crystal of the title compound, the ternary silicide digadolinium trirhenium penta­silicide, Gd2Re3Si5, was isolated from an alloy of nominal composition Gd20Re30Si50 synthesized by arc melting and investigated by X-ray single-crystal diffraction. Its crystal structure belongs to the U2Mn3Si5 structure type. All atoms in the asymmetric lie on special positions. The Gd site has site symmetry m..; the two Mn atoms have site symmetries m.. and 2.22; the three Si atoms have site symmetries m.., ..2 and 4.. . The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubo­octa­hedra and 13-vertex polyhedra. The Si atoms are arranged as tricapped trigonal prisms, bicapped square anti­prisms, or 11-vertex polyhedra. The crystal structure of the title compound is also related to the structure types CaBe2Ge2 and W5Si3. It can be represented as a stacking of Gd-centred polyhedra of composition [GdSi9]. The Re atoms form infinite chains with an Re—Re distance of 2.78163 (5) Å and isolated squares with an Re—Re distance of 2.9683 (6) Å. PMID:25552967

The magic triangle goes MAD: experimental phasing with a bromine derivative

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

Beck, Tobias, E-mail: tbeck@shelx.uni-ac.gwdg.de; Gruene, Tim; Sheldrick, George M.

2010-04-01

5-Amino-2, 4, 6-tribromoisophthalic acid is used as a phasing tool for protein structure determination by MAD phasing. It is the second representative of a novel class of compounds for heavy-atom derivatization that combine heavy atoms with amino and carboxyl groups for binding to proteins. Experimental phasing is an essential technique for the solution of macromolecular structures. Since many heavy-atom ion soaks suffer from nonspecific binding, a novel class of compounds has been developed that combines heavy atoms with functional groups for binding to proteins. The phasing tool 5-amino-2, 4, 6-tribromoisophthalic acid (B3C) contains three functional groups (two carboxylate groups andmore » one amino group) that interact with proteins via hydrogen bonds. Three Br atoms suitable for anomalous dispersion phasing are arranged in an equilateral triangle and are thus readily identified in the heavy-atom substructure. B3C was incorporated into proteinase K and a multiwavelength anomalous dispersion (MAD) experiment at the Br K edge was successfully carried out. Radiation damage to the bromine–carbon bond was investigated. A comparison with the phasing tool I3C that contains three I atoms for single-wavelength anomalous dispersion (SAD) phasing was also carried out.« less

SABER: A computational method for identifying active sites for new reactions

PubMed Central

Nosrati, Geoffrey R; Houk, K N

2012-01-01

A software suite, SABER (Selection of Active/Binding sites for Enzyme Redesign), has been developed for the analysis of atomic geometries in protein structures, using a geometric hashing algorithm (Barker and Thornton, Bioinformatics 2003;19:1644–1649). SABER is used to explore the Protein Data Bank (PDB) to locate proteins with a specific 3D arrangement of catalytic groups to identify active sites that might be redesigned to catalyze new reactions. As a proof-of-principle test, SABER was used to identify enzymes that have the same catalytic group arrangement present in o-succinyl benzoate synthase (OSBS). Among the highest-scoring scaffolds identified by the SABER search for enzymes with the same catalytic group arrangement as OSBS were l-Ala d/l-Glu epimerase (AEE) and muconate lactonizing enzyme II (MLE), both of which have been redesigned to become effective OSBS catalysts, demonstrated by experiments. Next, we used SABER to search for naturally existing active sites in the PDB with catalytic groups similar to those present in the designed Kemp elimination enzyme KE07. From over 2000 geometric matches to the KE07 active site, SABER identified 23 matches that corresponded to residues from known active sites. The best of these matches, with a 0.28 Å catalytic atom RMSD to KE07, was then redesigned to be compatible with the Kemp elimination using RosettaDesign. We also used SABER to search for potential Kemp eliminases using a theozyme predicted to provide a greater rate acceleration than the active site of KE07, and used Rosetta to create a design based on the proteins identified. PMID:22492397

Direct Imaging of Protein Organization in an Intact Bacterial Organelle Using High-Resolution Atomic Force Microscopy

PubMed Central

2016-01-01

The function of bioenergetic membranes is strongly influenced by the spatial arrangement of their constituent membrane proteins. Atomic force microscopy (AFM) can be used to probe protein organization at high resolution, allowing individual proteins to be identified. However, previous AFM studies of biological membranes have typically required that curved membranes are ruptured and flattened during sample preparation, with the possibility of disruption of the native protein arrangement or loss of proteins. Imaging native, curved membranes requires minimal tip–sample interaction in both lateral and vertical directions. Here, long-range tip–sample interactions are reduced by optimizing the imaging buffer. Tapping mode AFM with high-resonance-frequency small and soft cantilevers, in combination with a high-speed AFM, reduces the forces due to feedback error and enables application of an average imaging force of tens of piconewtons. Using this approach, we have imaged the membrane organization of intact vesicular bacterial photosynthetic “organelles”, chromatophores. Despite the highly curved nature of the chromatophore membrane and lack of direct support, the resolution was sufficient to identify the photosystem complexes and quantify their arrangement in the native state. Successive imaging showed the proteins remain surprisingly static, with minimal rotation or translation over several-minute time scales. High-order assemblies of RC-LH1-PufX complexes are observed, and intact ATPases are successfully imaged. The methods developed here are likely to be applicable to a broad range of protein-rich vesicles or curved membrane systems, which are an almost ubiquitous feature of native organelles. PMID:28114766

Structure characterization, photoluminescence and dielectric properties of a new hybrid compound containing chlorate anions of zincate (II)

NASA Astrophysics Data System (ADS)

Lassoued, Mohamed Saber; Abdelbaky, Mohammed S. M.; Ben Soltan, Wissem; Lassoued, Abdelmajid; Ammar, Salah; Gadri, Abdellatif; Ben Salah, Abdelhamid; García-Granda, Santiago

2018-04-01

A new hybrid compound, bis (2-aminophenylenamonium) tetrachlorozincate (II), was synthesized and formulated as (C6H9N2)2ZnCl4. Its crystal structure was solved by single crystal X-ray diffraction reveling that compound crystallizes in the monoclinic system, space group C2/c (N°: 15) with cell parameters a = 7.4957(4) Å, b = 25.6837(15) Å, c = 9.4041(5) Å, β = 94.35(0)°, V = 1805.23(45) Å3. Their atomic arrangement can be described as an alternation of inorganic and organic layers, [ZnCl4]2- tetrahedral anions and 2-aminophenylenamonium cations. The cohesion of the atomic arrangement is ensured by hydrogen bonds (strong Nsbnd H⋯N and weak Nsbnd H⋯Cl) and π-π stacking interactions between identical antiparallel organic moieties. In optical transmission and photoluminescence measurements, this material exhibit two absorption bands (253 and 316 nm) and a strong emission line (390 nm), while the thermal analysis disclosed a phase transition at 420-445 K previously to the sample decomposition at 476 K. Finally, electrical measurements were performed to discuss the phase-transition mechanism.

41 CFR 101-30.401-1 - Publications providing Federal catalog data.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Logistics Services Center (DLSC) files chosen, assembled, and formatted to meet recognized needs for... produced in microfiche form; however, some are produced in hard copy form. The following publications are... format for all descriptive-type item identifications. The data are arranged in NSN sequence within...

U.S.A. Plant Visits, 1977-1978.

ERIC Educational Resources Information Center

Department of Commerce, Washington, DC.

This government publication provides a partial listing of plant visits available to business groups, especially international visitors. Each listing gives a short description of the industry, the address, visiting hours, person to contact, and a telephone number. The list is arranged alphabetically by state and city. Included is an industry…

A State-Of-The-Art Survey on Automatic Indexing.

ERIC Educational Resources Information Center

Liebesny, Felix

This survey covers the literature relating to automatic indexing techniques, services, and applications published during 1969-1973. Works are summarized and described in the areas of: (1) general papers on automatic indexing; (2) KWIC indexes; (3) KWIC variants listed alphabetically by acronym with descriptions; (4) other KWIC variants arranged by…

Business Education Curriculum Guide.

ERIC Educational Resources Information Center

Bush, Nancy; And Others

This curriculum guide recommends the essential content for high school programs in business education in South Carolina. It contains course outlines which are based on competencies needed in the labor market and/or for personal business management. The guide contains 20 course descriptions which are arranged in alphabetical order. Each course is…

Education and Older People. Selected Bibliographies on Ageing 2.

ERIC Educational Resources Information Center

Norton, Dianne, Comp.

These annotated bibliographies are intended to assist researchers, students, and other practitioners interested in the topic of education and aging. How-to guides, research studies, literature reviews, essays, state-of-the-art reviews, and program descriptions are included. Works are arranged by the following subject areas: general, learning…

Vocational Training Council Annual Report 1987/88.

ERIC Educational Resources Information Center

Vocational Training Council (Hong Kong).

Presented is the bilingual annual report of the Hong Kong Vocational Training Council, arranged in parallel English and Chinese texts. After the council chairman's foreword, the report contains the objectives of the council; a list of council members; and descriptions of the council's activities involving industrial training, technical education,…

Open Adoption: Adoptive Parents' Reactions Two Decades Later

ERIC Educational Resources Information Center

Siegel, Deborah H.

2013-01-01

Unlike in the past, most adoption agencies today offer birth parents and adoptive parents the opportunity to share identifying information and have contact with each other. To understand the impacts of different open adoption arrangements, a qualitative descriptive study using a snowball sample of 44 adoptive parents throughout New England began…

Change, Continuity and Path-Dependency in Hungarian Public Education

ERIC Educational Resources Information Center

Szolár, Éva

2015-01-01

In this descriptive study the aim is to analyze the Hungarian educational policy history and event-chain of the comprehensive and post-comprehensive project. As a structuring framework this paper used the historical landmarks and the different institutional arrangement models (governance types and power distribution models). Accordingly, three…

Spatial Strategies in the Description of Complex Configurations

ERIC Educational Resources Information Center

Tenbrink, Thora; Coventry, Kenny R.; Andonova, Elena

2011-01-01

How people describe complex arrangements of objects in a small-scale setting has not been sufficiently investigated to predict when discourse strategies shift versus remain stable. In a study involving 100 native German participants, we investigated speakers' choices of perspective, as well as location and orientation information, when describing…

The reporting characteristics and methodological quality of Cochrane reviews about health policy research.

PubMed

Xiu-xia, Li; Ya, Zheng; Yao-long, Chen; Ke-hu, Yang; Zong-jiu, Zhang

2015-04-01

The systematic review has increasingly become a popular tool for researching health policy. However, due to the complexity and diversity in the health policy research, it has also encountered more challenges. We set out the Cochrane reviews on health policy research as a representative to provide the first examination of epidemiological and descriptive characteristics as well as the compliance of methodological quality with the AMSTAR. 99 reviews were included by inclusion criteria, 73% of which were Implementation Strategies, 15% were Financial Arrangements and 12% were Governance Arrangements; involved Public Health (34%), Theoretical Exploration (18%), Hospital Management (17%), Medical Insurance (12%), Pharmaceutical Policy (9%), Community Health (7%) and Rural Health (2%). Only 39% conducted meta-analysis, and 49% reported being updates, and none was rated low methodological quality. Our research reveals that the quantity and quality of the evidence should be improved, especially Financial Arrangements and Governance Arrangements involved Rural Health, Health Care Reform and Health Equity, etc. And the reliability of AMSTAR needs to be tested in larger range in this field. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Assembly and microscopic characterization of DNA origami structures.

PubMed

Scheible, Max; Jungmann, Ralf; Simmel, Friedrich C

2012-01-01

DNA origami is a revolutionary method for the assembly of molecular nanostructures from DNA with precisely defined dimensions and with an unprecedented yield. This can be utilized to arrange nanoscale components such as proteins or nanoparticles into pre-defined patterns. For applications it will now be of interest to arrange such components into functional complexes and study their geometry-dependent interactions. While commonly DNA nanostructures are characterized by atomic force microscopy or electron microscopy, these techniques often lack the time-resolution to study dynamic processes. It is therefore of considerable interest to also apply fluorescence microscopic techniques to DNA nanostructures. Of particular importance here is the utilization of novel super-resolved microscopy methods that enable imaging beyond the classical diffraction limit.

A Capped Dipeptide Which Simultaneously Exhibits Gelation and Crystallization Behavior.

PubMed

Martin, Adam D; Wojciechowski, Jonathan P; Bhadbhade, Mohan M; Thordarson, Pall

2016-03-08

Short peptides capped at their N-terminus are often highly efficient gelators, yet notoriously difficult to crystallize. This is due to strong unidirectional interactions within fibers, resulting in structure propagation only along one direction. Here, we synthesize the N-capped dipeptide, benzimidazole-diphenylalanine, which forms both hydrogels and single crystals. Even more remarkably, we show using atomic force microscopy the coexistence of these two distinct phases. We then use powder X-ray diffraction to investigate whether the single crystal structure can be extrapolated to the molecular arrangement within the hydrogel. The results suggest parallel β-sheet arrangement as the dominant structural motif, challenging existing models for gelation of short peptides, and providing new directions for the future rational design of short peptide gelators.

New Scenario of Dynamical Heterogeneity in Supercooled Liquid and Glassy States of 2D Monatomic System.

PubMed

Van Hoang, Vo; Teboul, Victor; Odagaki, Takashi

2015-12-24

Via analysis of spatiotemporal arrangements of atoms based on their dynamics in supercooled liquid and glassy states of a 2D monatomic system with a double-well Lennard-Jones-Gauss (LJG) interaction potential, we find a new scenario of dynamical heterogeneity. Atoms with the same or very close mobility have a tendency to aggregate into clusters. The number of atoms with high mobility (and size of their clusters) increases with decreasing temperature passing over a maximum before decreasing down to zero. Position of the peak moves toward a lower temperature if mobility of atoms in clusters is lower together with an enhancement of height of the peak. In contrast, the number of atoms with very low mobility or solidlike atoms (and size of their clusters) has a tendency to increase with decreasing temperature and then it suddenly increases in the vicinity of the glass transition temperature leading to the formation of a glassy state. A sudden increase in the number of strongly correlated solidlike atoms in the vicinity of a glass transition temperature (Tg) may be an origin of a drastical increase in viscosity of the glass-forming systems approaching the glass transition. In fact, we find that the diffusion coefficient decays exponentially with a fraction of solidlike atoms exhibiting a sudden decrease in the vicinity of the glass transition region.

A classical treatment of the quadratic Zeeman effect in atomic hydrogen

NASA Astrophysics Data System (ADS)

Al-Laithy, M. A.; Farmer, C. M.; McDowell, M. R. C.

1985-03-01

A description of the non-relativistic classical motion of the electron of a hydrogen atom in the presence of a static magnetic field of arbitrary (non-relativistic) strength is given for arbitrary angular momentum. Applications are given to m = 0 and m = 3 at B = 26.877 kG.

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

NASA Astrophysics Data System (ADS)

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

1997-01-01

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

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

Ultrastrong coupling of a single artificial atom to an electromagnetic continuum in the nonperturbative regime

NASA Astrophysics Data System (ADS)

Forn-Díaz, P.; García-Ripoll, J. J.; Peropadre, B.; Orgiazzi, J.-L.; Yurtalan, M. A.; Belyansky, R.; Wilson, C. M.; Lupascu, A.

2017-01-01

The study of light-matter interaction has led to important advances in quantum optics and enabled numerous technologies. Over recent decades, progress has been made in increasing the strength of this interaction at the single-photon level. More recently, a major achievement has been the demonstration of the so-called strong coupling regime, a key advancement enabling progress in quantum information science. Here, we demonstrate light-matter interaction over an order of magnitude stronger than previously reported, reaching the nonperturbative regime of ultrastrong coupling (USC). We achieve this using a superconducting artificial atom tunably coupled to the electromagnetic continuum of a one-dimensional waveguide. For the largest coupling, the spontaneous emission rate of the atom exceeds its transition frequency. In this USC regime, the description of atom and light as distinct entities breaks down, and a new description in terms of hybrid states is required. Beyond light-matter interaction itself, the tunability of our system makes it a promising tool to study a number of important physical systems, such as the well-known spin-boson and Kondo models.

A survey of UK fertility clinics' approach to surrogacy arrangements.

PubMed

Norton, Wendy; Crawshaw, Marilyn; Hudson, Nicky; Culley, Lorraine; Law, Caroline

2015-09-01

This paper draws on the findings of the first survey of surrogacy arrangements in Human Fertilisation and Embryology Authority (HFEA) licensed fertility clinics since 1998. Given the complex social, ethical and legal issues involved, surrogacy continues to raise debate worldwide and fuel calls for increased domestic provision in developed countries. However, little is known about how recent changes have affected HFEA licensed clinics. A 24-item online survey was undertaken between August and October 2013, designed to improve understanding of recent trends and current practices associated with UK-based surrogacy, and consider the implications for future policy and practice in UK and cross-border surrogacy arrangements. The response rate was 51.4%, comprising 54 clinics. Quantitative data were analysed using descriptive statistics, and open-ended qualitative responses analysed for extending understanding. Of the participating clinics, 42.6% offered surrogacy (mostly gestational surrogacy). Heterosexual couples using gestational surrogacy were the largest group currently using services followed by male same-sex couples. Most clinics reported having encountered problems with surrogacy treatments, suggesting barriers still exist to expanding the UK provision of surrogacy arrangements. It is important that professionals are well informed about the legal implications of surrogacy and that clinics have consistent and appropriate operational protocols for surrogacy arrangements. Copyright © 2015 Reproductive Healthcare Ltd. Published by Elsevier Ltd. All rights reserved.

The language parallel Pascal and other aspects of the massively parallel processor

NASA Technical Reports Server (NTRS)

Reeves, A. P.; Bruner, J. D.

1982-01-01

A high level language for the Massively Parallel Processor (MPP) was designed. This language, called Parallel Pascal, is described in detail. A description of the language design, a description of the intermediate language, Parallel P-Code, and details for the MPP implementation are included. Formal descriptions of Parallel Pascal and Parallel P-Code are given. A compiler was developed which converts programs in Parallel Pascal into the intermediate Parallel P-Code language. The code generator to complete the compiler for the MPP is being developed independently. A Parallel Pascal to Pascal translator was also developed. The architecture design for a VLSI version of the MPP was completed with a description of fault tolerant interconnection networks. The memory arrangement aspects of the MPP are discussed and a survey of other high level languages is given.

{μ-2-[(3-Amino-2,2-dimethyl-prop-yl)imino-meth-yl]-6-meth-oxy-phenolato-1:2κ(5)O(1),O(6):N,N',O(1)}{2-[(3-amino-2,2-dimethyl-prop-yl)imino-meth-yl]-6-meth-oxy-phenolato-1κ(3)N,N',O(1)}-μ-azido-1:2κ(2)N:N-azido-2κN-methanol-2κO-dinickel(II).

PubMed

Ghaemi, Akbar; Rayati, Saeed; Fayyazi, Kazem; Ng, Seik Weng; Tiekink, Edward R T

2012-08-01

Two distinct coordination geometries are found in the binuclear title complex, [Ni(2)(C(13)H(19)N(2)O(2))(2)(N(3))(2)(CH(3)OH)], as one Schiff base ligand is penta-dentate, coordinating via the anti-cipated oxide O, imine N and amine N atoms (as for the second, tridentate, ligand) but the oxide O is bridging and coordination also occurs through the meth-oxy O atom. The Ni(II) atoms are linked by a μ(2)-oxide atom and one end of a μ(2)-azide ligand, forming an Ni(2)ON core. The coordination geometry for the Ni(II) atom coordinated by the tridentate ligand is completed by the meth-oxy O atom derived from the penta-dentate ligand, with the resulting N(3)O(3) donor set defining a fac octa-hedron. The second Ni(II) atom has its cis-octa-hedral N(4)O(2) coordination geometry completed by the imine N and amine N atoms of the penta-dentate Schiff base ligand, a terminally coordinated azide N and a methanol O atom. The arrangement is stabilized by an intra-molecular hydrogen bond between the methanol H and the oxide O atom. Linear supra-molecular chains along the a axis are formed in the crystal packing whereby two amine H atoms from different amine atoms hydrogen bond to the terminal N atom of the monodentate azide ligand.

An Example of Body-Centered Cubic Crystal Structure: The Atomium in Brussels as an Educative Tool for Introductory Materials Chemistry

ERIC Educational Resources Information Center

Pinto, Gabriel

2012-01-01

When students are introduced to the ways in which atoms are arranged in crystal structures, transposing the textbook illustrations into three-dimensional structures is difficult for some of them. To facilitate this transition, this article describes an approach to the study of the structure of solids through a well-known monument, the Atomium in…

Methods and apparatuses for preparing a surface to have catalytic activity

DOEpatents

Cooks, Robert G [West Lafayette, IN; Peng, Wen-Ping [West Lafayette, IN; Ouyang, Zheng [West Lafayette, IN; Goodwin, Michael P [West Lafayette, IN

2011-03-22

The invention provides methods and apparatuses that utilize mass spectrometry for preparation of a surface to have catalytic activity through molecular soft-landing of mass selected ions. Mass spectrometry is used to generate combinations of atoms in a particular geometrical arrangement, and ion soft-landing selects this molecular entity or combination of entities and gently deposits the entity or combination intact onto a surface.

Index to NASA Tech Briefs, 1974

NASA Technical Reports Server (NTRS)

1975-01-01

The following information was given for 1974: (1) abstracts of reports dealing with new technology derived from the research and development activities of NASA or the U.S. Atomic Energy Commission, arranged by subjects: electronics/electrical, electronics/electrical systems, physical sciences, materials/chemistry, life sciences, mechanics, machines, equipment and tools, fabrication technology, and computer programs, (2) indexes for the above documents: subject, personal author, originating center.

CALUTRON

DOEpatents

Clark, A.F.

1959-06-16

A means of eliminating oscillating electrons from the arc slit region of calutron ion sources is offered. Free electrons and ions generated by the beam bombarding atoms of ambient atmosphere are discharged by a fin arrangement which sets up an electric field. The discharged ions travel toward a recess in which a fin and blister'' effect limits oscillations to one region from which they are removed by reversed electric fields. (T.R.H.)

No reduction using sublimation of cyanuric acid

DOEpatents

Perry, Robert

1989-01-01

An arrangement for reducing the NO content of a gas stream comprises contacting the gas stream with HNCO at a temperature effective for heat induced decomposition of HNCO and for resultant lowering of the NO content of the gas stream. Preferably, the HNCO is generated by sublimation of cyanuric acid and CO or other H-atom generating species is also present or added to the gas stream.

A half-metallic half-Heusler alloy having the largest atomic-like magnetic moment at optimized lattice constant

DOE PAGES

Zhang, R. L.; Damewood, L.; Fong, C. Y.; ...

2016-11-02

For half-Heusler alloys, the general formula is XYZ, where X can be a transition or alkali metal element, Y is another transition metal element, typically Mn or Cr, and Z is a group IV element or a pnicitide. The atomic arrangements within a unit-cell show three configurations. Before this study, most of the predictions of half-metallic properties of half-Heusler alloys at the lattice constants differing from their optimized lattice constant. Based on the electropositivity of X and electronegativity of Z for half-Heusler alloys, we found that one of the configurations of LiCrS exhibits half-metallic properties at its optimized lattice constantmore » of 5.803Å, and has the maximum atomic-like magnetic moment of 5μ B. In conclusion, the challenges of its growth and the effects of the spin-orbit effect in this alloy will be discussed.« less

Cd4As2Br3

PubMed Central

Kars, Mohammed; Roisnel, Thierry; Dorcet, Vincent; Rebbah, Allaoua; Otero-Diáz, L. Carlos

2014-01-01

Single crystals of Cd4As2Br3 (tetra­cadmium biarsenide tri­bromide) were grown by a chemical transport reaction. The structure is isotypic with the members of the cadmium and mercury pnictidohalides family with general formula M 4 A 2 X 3 (M = Cd, Hg; A = P, As, Sb; X = Cl, Br, I) and contains two independent As atoms on special positions with site symmetry -3 and two independent Cd atoms, of which one is on a special position with site symmetry -3. The Cd4As2Br3 structure consists of AsCd4 tetra­hedra sharing vertices with isolated As2Cd6 octa­hedra that contain As–As dumbbells in the centre of the octahedron. The Br atoms are located in the voids of this three-dimensional arrangement and bridge the different polyhedra through Cd⋯Br contacts. PMID:24764933

Selected Growth of Cubic and Hexagonal GaN Epitaxial Films on Polar MgO(111)

NASA Astrophysics Data System (ADS)

Lazarov, V. K.; Zimmerman, J.; Cheung, S. H.; Li, L.; Weinert, M.; Gajdardziska-Josifovska, M.

2005-06-01

Selected molecular beam epitaxy of zinc blende (111) or wurtzite (0001) GaN films on polar MgO(111) is achieved depending on whether N or Ga is deposited first. The cubic stacking is enabled by nitrogen-induced polar surface stabilization, which yields a metallic MgO(111)-(1×1)-ON surface. High-resolution transmission electron microscopy and density functional theory studies indicate that the atomically abrupt semiconducting GaN(111)/MgO(111) interface has a Mg-O-N-Ga stacking, where the N atom is bonded to O at a top site. This specific atomic arrangement at the interface allows the cubic stacking to more effectively screen the substrate and film electric dipole moment than the hexagonal stacking, thus stabilizing the zinc blende phase even though the wurtzite phase is the ground state in the bulk.

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

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

Perilla, Juan R.; Schulten, Klaus

Human immunodeficiency virus type 1 (HIV-1) infection is highly dependent on its capsid. The capsid is a large container, made of B 1,300 proteins with altogether 4 million atoms. Though the capsid proteins are all identical, they nevertheless arrange themselves into a largely asymmetric structure made of hexamers and pentamers. The large number of degrees of freedom and lack of symmetry pose a challenge to studying the chemical details of the HIV capsid. Simulations of over 64 million atoms for over 1 μs allow us to conduct a comprehensive study of the chemical–physical properties of an empty HIV-1 capsid, includingmore » its electrostatics, vibrational and acoustic properties, and the effects of solvent (ions and water) on the capsid. Furthermore, the simulations reveal critical details about the capsid with implications to biological function.« less

Annealing induced atomic rearrangements on (Ga,In) (N,As) probed by hard X-ray photoelectron spectroscopy and X-ray absorption fine structure.

PubMed

Ishikawa, Fumitaro; Higashi, Kotaro; Fuyuno, Satoshi; Morifuji, Masato; Kondow, Masahiko; Trampert, Achim

2018-04-13

We study the effects of annealing on (Ga 0.64 ,In 0.36 ) (N 0.045 ,As 0.955 ) using hard X-ray photoelectron spectroscopy and X-ray absorption fine structure measurements. We observed surface oxidation and termination of the N-As bond defects caused by the annealing process. Specifically, we observed a characteristic chemical shift towards lower binding energies in the photoelectron spectra related to In. This phenomenon appears to be caused by the atomic arrangement, which produces increased In-N bond configurations within the matrix, as indicated by the X-ray absorption fine structure measurements. The reduction in the binding energies of group-III In, which occurs concomitantly with the atomic rearrangements of the matrix, causes the differences in the electronic properties of the system before and after annealing.

Stereochemistry of silicon in oxygen-containing compounds

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

Serezhkin, V. N., E-mail: Serezhkin@samsu.ru; Urusov, V. S.

2017-01-15

Specific stereochemical features of silicon in oxygen-containing compounds, including hybrid silicates with all oxygen atoms of SiO{sub n} groups ({sub n} = 4, 5, or 6) entering into the composition of organic anions or molecules, are described by characteristics of Voronoi—Dirichlet polyhedra. It is found that in rutile-like stishovite and post-stishovite phases with the structures similar to those of СаСl{sub 2}, α-PbO{sub 2}, or pyrite FeS{sub 2}, the volume of Voronoi—Dirichlet polyhedra of silicon and oxygen atoms decreases linearly with pressure increasing to 268 GPa. Based on these results, the possibility of formation of new post-stishovite phases is shown, namely,more » the fluorite-like structure (transition predicted at ~400 GPa) and a body-centered cubic lattice with statistical arrangement of silicon and oxygen atoms (~900 GPa).« less

Electron microscopy observation of TiO2 nanocrystal evolution in high-temperature atomic layer deposition.

PubMed

Shi, Jian; Li, Zhaodong; Kvit, Alexander; Krylyuk, Sergiy; Davydov, Albert V; Wang, Xudong

2013-01-01

Understanding the evolution of amorphous and crystalline phases during atomic layer deposition (ALD) is essential for creating high quality dielectrics, multifunctional films/coatings, and predictable surface functionalization. Through comprehensive atomistic electron microscopy study of ALD TiO2 nanostructures at designed growth cycles, we revealed the transformation process and sequence of atom arrangement during TiO2 ALD growth. Evolution of TiO2 nanostructures in ALD was found following a path from amorphous layers to amorphous particles to metastable crystallites and ultimately to stable crystalline forms. Such a phase evolution is a manifestation of the Ostwald-Lussac Law, which governs the advent sequence and amount ratio of different phases in high-temperature TiO2 ALD nanostructures. The amorphous-crystalline mixture also enables a unique anisotropic crystal growth behavior at high temperature forming TiO2 nanorods via the principle of vapor-phase oriented attachment.

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

DOE PAGES

Perilla, Juan R.; Schulten, Klaus

2017-07-19

Human immunodeficiency virus type 1 (HIV-1) infection is highly dependent on its capsid. The capsid is a large container, made of B 1,300 proteins with altogether 4 million atoms. Though the capsid proteins are all identical, they nevertheless arrange themselves into a largely asymmetric structure made of hexamers and pentamers. The large number of degrees of freedom and lack of symmetry pose a challenge to studying the chemical details of the HIV capsid. Simulations of over 64 million atoms for over 1 μs allow us to conduct a comprehensive study of the chemical–physical properties of an empty HIV-1 capsid, includingmore » its electrostatics, vibrational and acoustic properties, and the effects of solvent (ions and water) on the capsid. Furthermore, the simulations reveal critical details about the capsid with implications to biological function.« less

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

PubMed

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

2013-11-13

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

A Hybrid Density Functional Study of Atomic Hydrogen and Oxygen Adsorptions on the (0001) Surface of Non-Magnetic DHCP Americium

NASA Astrophysics Data System (ADS)

Amdani-Moten, Shafaq; Atta-Fynn, Raymond; Ray, Asok

2010-03-01

As our group have recently shown^+, hybrid density functional theory (HDFT) which replaces a fraction (40%) of approximate DFT exchange with exact Hartree-Fock exchange yield structural, magnetic, and electronic properties for Americium-I that are in excellent agreement with experimental data. As a natural progression, ab initio calculations for atomic adsorptions on the (0001) surface of non-magnetic americium have been performed using HDFT. The americium surface is modeled by a seven-layer slab using inversion symmetry consisting of one atom per layer and non-magnetic ABAC stacking arrangement of these layers. Top, bridge, hcp and fcc chemisorption sites have been investigated with energies optimized with respect to the adatom distance from the surface. Details of the chemisorptions processes as well as comparisons of different sites will be presented. ^+ R. Atta-Fynn and A. K. Ray, Chemical Physics Letters, 482, 223-227 (2009).

Method of burning lightly loaded coal-water slurries

DOEpatents

Krishna, C.R.

1984-07-27

In a preferred arrangement of the method of the invention, a lightly loaded coal-water slurry, containing in the range of approximately 40% to 52% + 2% by weight coal, is atomized to strip water from coal particles in the mixture. Primary combustor air is forced around the atomized spray in a combustion chamber of a combustor to swirl the air in a helical path through the combustion chamber. A flame is established within the combustion chamber to ignite the stripped coal particles, and flame temperature regulating means are provided for maintaining the flame temperature within a desired predetermined range of temperatures that is effective to produce dry, essentially slag-free ash from the combustion process.

Small size yet big action: a simple sulfate anion templated a discrete 78-nuclearity silver sulfur nanocluster with a multishell structure.

PubMed

Cheng, Li-Ping; Wang, Zhi; Wu, Qiao-Yu; Su, Hai-Feng; Peng, Tao; Luo, Geng-Geng; Li, Yan-An; Sun, Di; Zheng, Lan-Sun

2018-03-07

A discrete 78-nucleus silver-sulfur nanocluster with a sulfate-centered multishell structure was isolated and characterized. Its crystal structure revealed 18 and 60 Ag atoms in the inner and outer shell, respectively. The inner shell of 18-nuclearity Ag atoms is a very rare convex polyhedron featuring an elongated triangular orthobicupola. The incorporation of a sulfate anion and multishell arrangement in the nanocluster led to a dramatic decrease in the band gap (E g = 1.40 eV). Our study showed that simple anions can also induce the formation of high-nuclearity silver clusters with excellent optical properties.

Scanning Tunneling Spectroscopy of Potassium on Graphene

NASA Astrophysics Data System (ADS)

Cormode, Daniel; Leroy, Brian; Yankowitz, Matthew

2012-02-01

We investigate the effect of charged impurities on the electronic properties of large single crystal CVD grown graphene using scanning tunneling microscopy. Mono- and multilayer crystals were prepared by transferring graphene from copper onto exfoliated boron nitride flakes on 300 nm SiO2 substrates. The boron nitride provides an ultra flat surface for the graphene. Potassium atoms are controllably deposited on the graphene at low temperature by heating a nearby getter source. Scanning tunneling spectroscopy and transport measurements were performed in ultra high vacuum at 4.5 K. Transport measurements demonstrate the shifting of the Dirac point as the samples are doped, while STM measurements demonstrate the size, arrangement and local electronic influence of the potassium atoms.

Superconductivity of ternary silicide with the AlB(2)-type structure Sr(Ga(0.37),Si(0.63))(2).

PubMed

Imai, M; Abe, E; Ye, J; Nishida, K; Kimura, T; Honma, K; Abe, H; Kitazawa, H

2001-08-13

A ternary silicide Sr(Ga(0.37),Si(0.63))(2) was synthesized by a floating zone method. Electron diffraction and powder x-ray diffraction measurements indicate that the silicide has the AlB(2)-type structure with the lattice constants of a = 4.1427(6) A and c = 4.7998(9) A, where Si and Ga atoms are arranged in a chemically disordered honeycomb lattice and Sr atoms are inercalated between them. The silicide is isostructural with the high-temperature superconductor MgB(2) reported recently. Electrical resistivity and dc magnetization measurements revealed that it is a type-II superconductor with onset temperature of 3.5 K.

1-Do­decyl­indoline-2,3-dione

PubMed Central

Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen

2014-01-01

The structure of the title compound, C20H29NO2, is isotypic to that of its homologue 1-octylindoline-2,3-dione. The indoline ring and the two carbonyl-group O atoms are approximately coplanar, the largest deviation from the mean plane being 0.0760 (10) Å. The mean plane through the fused-ring system is nearly perpendicular to the mean plane passing through the 1-dodecyl chain [dihedral angle = 77.69 (5)°]. All C atoms of the dodecyl group are in an anti­periplanar arrangement. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming a three-dimensional network. PMID:24764928

Applying Molecular Bonding Concepts to the Solid State

NASA Astrophysics Data System (ADS)

Dunnington, Benjamin D.

In this thesis, we describe the extension and application of Natural Bond Orbital (NBO) analysis to periodic systems. This enables the translation of rigorous, quantum mechanical calculation results of solid systems into the localized lone pairs and two-center bonds of Lewis structures. Such localized bonding descriptions form the basic language of chemistry, and application of these ideas to solids allows for the understanding of complex phenomena in bulk systems using readily accessible concepts from molecular science. In addition to the algorithmic adjustments needed for to account for periodic boundary conditions in the NBO process, we also discuss methodology to interface the ubiquitous plane wave basis sets of the solid state with the atom-centered basis functions needed as input for NBO analysis. We will describe one method using projection of the plane wave eigenstates, and a second projection-free method that involves the direct calculation of matrix elements of the plane wave Hamiltonian in an atom-centered basis. The reliance of many localized, post-computational analysis techniques on an atom-centered description of the orbitals, means these interfaces will have applicability beyond our NBO development. An ideal area for application of such molecular descriptions of periodic systems is heterogeneous catalysis, where reactants from a gas/liquid phase react on a solid catalyst surface. Previous studies of these systems have originated from the delocalized perspective of the bulk catalyst. NBO provides an explicit description of the perturbative effect of the catalyst on the covalent bonds of the reactant, which is correlated with the catalytic activity of the material. Such a shift to an adsorbate focused description of surface reactivity will enable understanding of catalysis across a variety of materials.

Indigenous Minority Languages of Russia: A Bibliographical Guide.

ERIC Educational Resources Information Center

Matsumura, Kazuto, Ed.

This publication is a printed version of 54 Web documents as they were at the end of March 2002. It includes selected lists of school textbooks, dictionaries, grammars, grammatical descriptions, and folklore collections in and on 54 indigenous minority languages of Russia, many of which are endangered. The 54 languages are arranged in the…

Selected Bibliography and Abstracts of Educational Materials in Pakistan. Volume 4, Number 4.

ERIC Educational Resources Information Center

Saad, Ismail, Ed.

This selected list of 121 citations on the public education system of Pakistan is annotated to give the description and appropriate level of each document. Entries are arranged according to 33 major topics: 1) education administration, organization, and finance; 2) educational history, educational philosophy; 3) educational development,…

Directory of National Organizations Concerned With Land Pollution Control.

ERIC Educational Resources Information Center

Freed Publishing Co., New York, NY.

Included in this directory are 133 national organizations, agencies, institutes and/or private groups concerned with the reduction or prevention of land pollution. Arranged in alphabetical order, each annotation gives the complete name of the organization, its address, telephone number, person to contact, and a short description of the scope of…

Directory of National Organizations Concerned with Land Pollution Control, 1971.

ERIC Educational Resources Information Center

Freed Publishing Co., New York, NY.

Included in this directory are 204 national organizations, agencies, institutes, and/or private groups concerned with the reduction or prevention of land pollution. Arranged in alphabetical order, each annotation gives the complete name of the organization, its address, telephone number, person to contact, and a short description of the scope of…

The Stability of Child Physical Placements following Divorce: Descriptive Evidence from Wisconsin

ERIC Educational Resources Information Center

Berger, Lawrence M.; Brown, Patricia R.; Joung, Eunhee; Melli, Marygold S.; Wimer, Lynn

2008-01-01

This study uses administrative data from the Wisconsin Court Record Database, linked with survey data collected from mothers (n= 789) and fathers (n= 690), to describe the living arrangements of children with sole mother and shared child physical placement following parental divorce. Contrary to prior research, results provide little evidence that…

Occupational Titles Including Job Descriptions for Health Occupations Education.

ERIC Educational Resources Information Center

East Texas State Univ., Commerce. Occupational Curriculum Lab.

This alphabetical compilation of 80 occupational titles for health occupations education is taken from the Dictionary of Occupational Titles, (DOT), 4th edition, 1977. An index shows the arrangement of the occupational titles (together with instructional program and DOT code) according to the United States Office of Education code numbers. For…

Cong. Dir. 109th - CONTENTS

Code of Federal Regulations, 2010 CFR

2005-07-11

... CONTENTS Name Index on page 1089 The Vice President 1 Members of Congress, biographies, office listings, district descriptions--arranged by State Alabama 2 Alaska 7 Arizona 9 Arkansas 14 California 18 Colorado 46 Connecticut 50 Delaware 54 Florida 56 Georgia 70 Hawaii 78 Idaho 80 Illinois 83 Indiana 94 Iowa 100 Kansas 104 Kentucky 108 Louisiana...

Cong. Dir. 111th - CONTENTS

Code of Federal Regulations, 2010 CFR

2009-12-01

... CONTENTS Name Index on page 1117 The Vice President 1 Members of Congress, biographies, office listings, district descriptions--arranged by State Alabama 2 Alaska 7 Arizona 9 Arkansas 14 California 18 Colorado 45 Connecticut 50 Delaware 54 Florida 56 Georgia 70 Hawaii 78 Idaho 80 Illinois 83 Indiana 94 Iowa 100 Kansas 104 Kentucky 108 Louisiana...

Serbian: The Serbian Language in Education in Hungary. Regional Dossiers Series

ERIC Educational Resources Information Center

Paulik, Anton, Comp.; Solymosi, Judit, Comp.

2014-01-01

This regional dossier aims at providing a concise description of and basic statistics on minority language education in a specific region of Europe--the territory of Magyarország (Hungary). Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as…

Vacation Study Abroad. 1990. The Most Complete Guide to Planning Summer Study Abroad.

ERIC Educational Resources Information Center

Howard, E. Marguerite, Ed.

The book presents concise descriptions of over 1,300 summer study programs and short courses (geared to all levels of postsecondary education) worldwide sponsored by U.S. colleges and universities, foreign universities and language schools, and nonprofit and proprietary educational organizations. Programs are arranged first by the geographical…

37 CFR 5.31-5.33 - [Reserved

Code of Federal Regulations, 2013 CFR

2013-07-01

... patent 1.153 In an international application 1.436 May be in dependent form 1.75 More than one permitted... assignee of entire interest 3.71 Nature of 1.4 Patent owners in reexamination 1.33(c) Receipt of letters...) Design Patent Applications: Arrangement of specification 1.154 Claim 1.153(a) Description 1.153(a...

A Descriptive Study of Television in the Lives of an Elderly Population.

ERIC Educational Resources Information Center

Davis, Richard Harding

This study sought to determine what influence the following variables had upon the television viewing by an older audience: age, sex, marital status, work status, mobility, health, income, living arrangements, individual interpersonal relationships, family and friends, and the language spoken. Subjects included 300 urban residents and 174 suburban…

Clay Tablets to Micro Chips: The Evolution of Archival Practice into the Twenty-First Century.

ERIC Educational Resources Information Center

Hannestad, Stephen E.

1991-01-01

Describes archival concepts and theories and their evolution in recent times. Basic archival functions--appraisal, arrangement, description, reference, preservation, and publication--are introduced. Early applications of automation to archives (including SPINDEX, NARS-5, NARS-A-1, MARC AMC, presNET, CTRACK, PHOTO, and DIARY) and automation trends…

75 FR 79030 - Proposed Extension of Existing Information Collection; Training Plans and Records of Training

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-17

... arrangements to teach the courses and the courses each instructor is qualified to teach; the location where training will be given for each course; a description of the teaching methods and the course materials... the following methods: (1) Electronic mail: [email protected] . (2) Facsimile: (202) 693-9441...

76 FR 45618 - Solicitation for a Cooperative Agreement-Two Hearings of the National Institute of Corrections...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-07-29

..., television, and Web-based news organizations. The recipient will arrange for or supply all audio- visual... program narrative text to 20 double spaced, numbered pages. The application package must include: a cover..., 2012), a program narrative responding to the requirements in this announcement, a description of the...

Check List of Canadian Small Presses; English Language. Occasional Paper No. 7.

ERIC Educational Resources Information Center

Tratt, Grace, Comp.

Canadian small presses which publish in English are listed in this directory. Arranged alphabetically by press, each listing contains (where available) name of founder, founding date, first publication, present or last known owners, present or last known address, and a narrative description of publishing activities. The list covers both existing…

The Northern Rockies Program on Women in the Curriculum. Final Report.

ERIC Educational Resources Information Center

Schmitz, Betty

Arranged into six parts, the report presents a program overview describing the allocation of seed money, resources, training, and technical assistance to 10 postsecondary campuses in Idaho, Montana, Utah, and Wyoming to assist in the integration of women's studies into the curriculum. Following the program description (part 1), part 2 focuses on…

Friulian: The Friulian Language in Education in Italy. Regional Dossiers Series

ERIC Educational Resources Information Center

Petris, Cinzia, Comp.

2014-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Catalan: The Catalan Language in Education in Spain, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Areny, Maria, Comp.; Mayans, Pere, Comp.; Forniès, David, Comp.

2013-01-01

Regional dossiers aim at providing a concise description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Towards a microscopic description of the free-energy landscape of water.

PubMed

Prada-Gracia, Diego; Shevchuk, Roman; Hamm, Peter; Rao, Francesco

2012-10-14

Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005 model is applied to investigate the free-energy landscape of water. The latter is built on top of a large set of water microstates describing the kinetic stability of local hydrogen-bond arrangements up to the second solvation shell. In temperature space, the landscape displays three different regimes. At around ambient conditions, the free-energy surface is characterized by many short-lived basins of attraction which are structurally well-defined (inhomogeneous regime). At lower temperatures instead, the liquid rapidly becomes homogeneous. In this regime, the free energy is funneled-like, with fully coordinated water arrangements at the bottom of the funnel. Finally, a third regime develops below the temperature of maximal compressibility (Widom line) where the funnel becomes steeper with few interconversions between microstates other than the fully coordinated ones. Our results present a way to manage the complexity of water structure and dynamics, connecting microscopic properties to its ensemble behavior.

Low-energy Scattering of Positronium by Atoms

NASA Technical Reports Server (NTRS)

Ray, Hasi

2007-01-01

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

Making two dysprosium atoms rotate —Einstein-de Haas effect revisited

NASA Astrophysics Data System (ADS)

Górecki, Wojciech; Rzążewski, Kazimierz

2016-10-01

We present a numerical study of the behaviour of two magnetic dipolar atoms trapped in a harmonic potential and exhibiting the standard Einstein-de Haas effect while subject to a time-dependent homogeneous magnetic field. Using a simplified description of the short-range interaction and the full expression for the dipole-dipole forces we show that under experimentally realisable conditions two dysprosium atoms may be pumped to a high (l > 20) value of the relative orbital angular momentum.

Animals in Atomic Research, Revised, Understanding the Atom Series.

ERIC Educational Resources Information Center

Ricciuti, Edward R.

A brief historical account of the use of animals in research is followed by descriptions of the use of animals in modern bio-medical experiments. Emphasis is given to studies investigating the effects of radiation on animals including both somatic and genetic effects. The effects of radiation in the environment are studied by analyzing animals for…

Modelling free and oxide-supported nanoalloy catalysts: comparison of bulk-immiscible Pd-Ir and Au-Rh systems and influence of a TiO2 support.

PubMed

Demiroglu, Ilker; Fan, Tian-E; Li, Z Y; Yuan, Jun; Liu, Tun-Dong; Piccolo, Laurent; Johnston, Roy L

2018-05-24

The relative stabilities of different chemical arrangements of Pd-Ir and Au-Rh nanoalloys (and their pure metal equivalents) are studied, for a range of compositions, for fcc truncated octahedral 38- and 79-atom nanoparticles (NPs). For the 38-atom NPs, comparisons are made of pure and alloy NPs supported on a TiO2(110) slab. The relative energies of different chemical arrangements are found to be similar for Pd-Ir and Au-Rh nanoalloys, and depend on the cohesive and surface energies of the component metals. For supported nanoalloys on TiO2, the interaction with the surface is greater for Ir (Rh) than Pd (Au): most of the pure NPs and nanoalloys preferentially bind to the TiO2 surface in an edge-on configuration. When Au-Rh nanoalloys are bound to the surface through Au, the surface binding strength is lower than for the pure Au NP, while the Pd-surface interaction is found to be greater for Pd-Ir nanoalloys than for the pure Pd NP. However, alloying leads to very little difference in Ir-surface and Rh-surface binding strength. Comparing the relative stabilities of the TiO2-supported NPs, the results for Pd-Ir and Au-Rh nanoalloys are the same: supported Janus NPs, whose Ir (Rh) atoms bind to the TiO2 surface, bind most strongly to the surface, becoming closer in energy to the core-shell configurations (Ir@Pd and Rh@Au) which are favoured for the free particles.

Facet Dependent Disorder in the Pristine High Voltage Lithium-Manganese-Rich Cathode Material

DOE PAGES

Dixit, Hemant M.; Zhou, Wu; Idrobo Tapia, Juan Carlos; ...

2014-11-21

Defects and surface reconstructions are thought to be crucial for the long term stability of high-voltage lithium-manganese-rich cathodes. Unfortunately, many of these defects arise only after electrochemical cycling which occur under harsh conditions making it difficult to fully comprehend the role they play in degrading material performance. Recently, it has been observed that defects are present even in the pristine material. This study, therefore, focuses on examining the nature of the disorder observed in pristine Limore » $$_{1.2}$$Ni$$_{0.175}$$Mn$$_{0.525}$$Co$$_{0.1}$$O$$_2$$ (LNMCO) particles. Using atomic resolution Z-contrast imaging and electron energy-loss spectroscopy measurements we show that there are indeed a significant amount of anti-site defects present in this material; with transition metals substituting on Li metal sites. Furthermore, we find a strong tendency of segregation of these types of defects towards open facets (surfaces perpendicular to the layered arrangement of atoms), rather than closed facets (surfaces parallel to the layered arrangement of atoms). First principles calculations identify anti-site defect pairs of Ni swapping with Li ions as the predominant defect in the material. Furthermore, energetically favorable swapping of Ni on the Mn sites were observed to lead to Mn depletion at open facets. Relatively, low Ni migration barriers also support the notion that Ni are the predominant cause of disorder. These insights suggests that certain facets of the LNMCO particles may be more useful for inhibiting surface reconstruction and improving the stability of these materials through careful consideration of the exposed surface.« less

Critical heat flux for water boiling in channels. Modern state, typical regularities, unsolved problems, and ways for solving them (a review)

NASA Astrophysics Data System (ADS)

Bobkov, V. P.

2015-02-01

Some general matters concerned with description of burnout in channels are outlined. Data obtained from experimental investigations on critical heat fluxes (CHF) in different channels, CHF data banks, the main determining parameters, CHF basic dependences, and a system of correction functions are discussed. Two methods for estimating the CHF description errors are analyzed. The influence of operating parameters, transverse sizes of channels, and conditions at their inlet are analyzed. The effects of heat-transfer surface shape and heat supply arrangement are considered for concentric annular channels. The notions of a thermal boundary layer and an elementary thermal cell during burnout in channels with an intricate cross section are defined. New notions for describing CHF in rod assemblies are introduced: bundle effect, thermal misalignment, assembly-section-averaged and local parameters (for an elementary cell), cell-wise CHF analysis in bundles, and standard and nonstandard cells. Possible influence of wall thermophysical properties on CHF in dense assemblies and other effects are considered. Thermal interaction of nonequivalent cells and the effect of heat supply arrangement over the cell perimeter are analyzed. Special attention is paid to description of the effect the heat release nonuniformity along the channels has on CHF. Objectives to be pursued by studies of CHF in channels of different cross-section shapes are formulated.

Atom probe study of B2 order and A2 disorder of the FeCo matrix in an Fe-Co-Mo-alloy.

PubMed

Turk, C; Leitner, H; Schemmel, I; Clemens, H; Primig, S

2017-07-01

The physical and mechanical properties of intermetallic alloys can be tailored by controlling the degree of order of the solid solution by means of heat treatments. FeCo alloys with an appropriate composition exhibit an A2-disorder↔B2-order transition during continuous cooling from the disordered bcc region. The study of atomic order in intermetallic alloys by diffraction and its influence on the material properties is well established, however, investigating magnetic FeCo-based alloys by conventional methods such as X-ray diffraction is quite challenging. Thus, the imaging of ordered FeCo-nanostructures needs to be done with high resolution techniques. Transmission electron microscopy investigations of ordered FeCo domains are difficult, due to the chemical and physical similarity of Fe and Co atoms and the ferromagnetism of the samples. In this work it will be demonstrated, that the local atomic arrangement of ordered and disordered regions in an industrial Fe-Co-Mo alloy can be successfully imaged by atom probe measurements supported by field ion microscopy and transmission Kikuchi diffraction. Furthermore, a thorough atom probe parameter study will be presented and field evaporation artefacts as a function of crystallographic orientation in Fe-Co-samples will be discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

Atomic structures of B20 FeGe thin films grown on the Si(111) surface

NASA Astrophysics Data System (ADS)

Kim, Wondong; Noh, Seungkyun; Yoon, Jisoo; Kim, Young Heon; Lee, Inho; Kim, Jae-Sung; Hwang, Chanyong

We investigated the growth and atomic structures of FeGe thin films on the Si (111) surface by using scanning tunneling microscopy (STM) and transmission electron microscopy (TEM). The 2 5nm- thick FeGe thin films were prepared on the clean Si(111) 7x7 surface by co-deposition of Fe and Ge from separated electron-beam evaporators. With direct deposition on the substrate at the temperature above 550 K, the surface of FeGe films was not smooth and consisted of coarse grains. By the combination of room-temperature annealing and post-annealing process around 800 K, the structure of FeGe thin films evolved into the well crystalized structures. Atom-resolved STM images revealed that there are at least four different surface terminations. We constructed atomic models for each surface terminations based on the bulk atomic arrangement of a B20 chiral structure and confirmed that the observed STM images are successfully reproduced by using computational simulations employing Vienna Ab Initio Simulation package (VASP) with a B20 chiral structure model. TEM cross-sectional images also support our atomic models by revealing clearly the characteristic zigzag features of B20 structures of FeGe(111) thin films.

Laser-enhanced dynamics in molecular rate processes

NASA Technical Reports Server (NTRS)

George, T. F.; Zimmerman, I. H.; Devries, P. L.; Yuan, J.-M.; Lam, K.-S.; Bellum, J. C.; Lee, H.-W.; Slutsky, M. S.

1978-01-01

The present discussion deals with some theoretical aspects associated with the description of molecular rate processes in the presence of intense laser radiation, where the radiation actually interacts with the molecular dynamics. Whereas for weak and even moderately intense radiation, the absorption and stimulated emission of photons by a molecular system can be described by perturbative methods, for intense radiation, perturbation theory is usually not adequate. Limiting the analysis to the gas phase, an attempt is made to describe nonperturbative approaches applicable to the description of such processes (in the presence of intense laser radiation) as electronic energy transfer in molecular (in particular atom-atom) collisions; collision-induced ionization and emission; and unimolecular dissociation.

Atomic and electronic basis for the serrations of refractory high-entropy alloys

NASA Astrophysics Data System (ADS)

Wang, William Yi; Shang, Shun Li; Wang, Yi; Han, Fengbo; Darling, Kristopher A.; Wu, Yidong; Xie, Xie; Senkov, Oleg N.; Li, Jinshan; Hui, Xi Dong; Dahmen, Karin A.; Liaw, Peter K.; Kecskes, Laszlo J.; Liu, Zi-Kui

2017-06-01

Refractory high-entropy alloys present attractive mechanical properties, i.e., high yield strength and fracture toughness, making them potential candidates for structural applications. Understandings of atomic and electronic interactions are important to reveal the origins for the formation of high-entropy alloys and their structure-dominated mechanical properties, thus enabling the development of a predictive approach for rapidly designing advanced materials. Here, we report the atomic and electronic basis for the valence-electron-concentration-categorized principles and the observed serration behavior in high-entropy alloys and high-entropy metallic glass, including MoNbTaW, MoNbVW, MoTaVW, HfNbTiZr, and Vitreloy-1 MG (Zr41Ti14Cu12.5Ni10Be22.5). We find that the yield strengths of high-entropy alloys and high-entropy metallic glass are a power-law function of the electron-work function, which is dominated by local atomic arrangements. Further, a reliance on the bonding-charge density provides a groundbreaking insight into the nature of loosely bonded spots in materials. The presence of strongly bonded clusters and weakly bonded glue atoms imply a serrated deformation of high-entropy alloys, resulting in intermittent avalanches of defects movement.

Atomic Structures of Silicene Layers Grown on Ag(111): Scanning Tunneling Microscopy and Noncontact Atomic Force Microscopy Observations

PubMed Central

Resta, Andrea; Leoni, Thomas; Barth, Clemens; Ranguis, Alain; Becker, Conrad; Bruhn, Thomas; Vogt, Patrick; Le Lay, Guy

2013-01-01

Silicene, the considered equivalent of graphene for silicon, has been recently synthesized on Ag(111) surfaces. Following the tremendous success of graphene, silicene might further widen the horizon of two-dimensional materials with new allotropes artificially created. Due to stronger spin-orbit coupling, lower group symmetry and different chemistry compared to graphene, silicene presents many new interesting features. Here, we focus on very important aspects of silicene layers on Ag(111): First, we present scanning tunneling microscopy (STM) and non-contact Atomic Force Microscopy (nc-AFM) observations of the major structures of single layer and bi-layer silicene in epitaxy with Ag(111). For the (3 × 3) reconstructed first silicene layer nc-AFM represents the same lateral arrangement of silicene atoms as STM and therefore provides a timely experimental confirmation of the current picture of the atomic silicene structure. Furthermore, both nc-AFM and STM give a unifying interpretation of the second layer (√3 × √3)R ± 30° structure. Finally, we give support to the conjectured possible existence of less stable, ~2% stressed, (√7 × √7)R ± 19.1° rotated silicene domains in the first layer. PMID:23928998

Double-atomic layer of Tl on Si(111): Atomic arrangement and electronic properties

NASA Astrophysics Data System (ADS)

Mihalyuk, Alexey N.; Bondarenko, Leonid V.; Tupchaya, Alexandra Y.; Gruznev, Dimitry V.; Chou, Jyh-Pin; Hsing, Cheng-Rong; Wei, Ching-Ming; Zotov, Andrey V.; Saranin, Alexander A.

2018-02-01

Metastable double-atomic layer of Tl on Si(111) has recently been found to display interesting electric properties, namely superconductivity below 0.96 K and magnetic-field-induced transition into an insulating phase intermediated by a quantum metal state. In the present work, using a set of experimental techniques, including low-energy electron diffraction, scanning tunneling microscopy, angle-resolved photoelectron spectroscopy, in a combination with density-functional-theory calculations, we have characterized atomic and electronic properties of the Tl double layer on Si(111). The double Tl layer has been concluded to contain ∼ 2.4 monolayer of Tl. A top Tl layer has a '1 × 1' basic structure and displays 6 × 6 moiré pattern which originates from various residence sites of Tl atoms. Upon cooling below ∼ 140 K, the 6 × 6 moiré pattern changes to that having a 6√{ 3} × 6√{ 3} periodicity. However, the experimentally determined electron band dispersions show a 1 × 1 periodicity. The calculated band structure unfolded into the 1 × 1 surface Brillouin zone reproduces well the main features of the photoelectron spectra.

CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Surface diffusion of Si, Ge and C adatoms on Si (001) substrate studied by the molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Chen, Zhi-Hui; Yu, Zhong-Yuan; Lu, Peng-Fei; Liu, Yu-Min

2009-10-01

Depositions of Si, Ge and C atoms onto a preliminary Si (001) substrate at different temperatures are investigated by using the molecular dynamics method. The mechanism of atomic self-assembling occurring locally on the flat terraces between steps is suggested. Diffusion and arrangement patterns of adatoms at different temperatures are observed. At 900 K, the deposited atoms are more likely to form dimers in the perpendicular [110] direction due to the more favourable movement along the perpendicular [110] direction. C adatoms are more likely to break or reconstruct the dimers on the substrate surface and have larger diffusion distances than Ge and Si adatoms. Exchange between C adatoms and substrate atoms are obvious and the epitaxial thickness is small. Total potential energies of adatoms and substrate atoms involved in the simulation cell are computed. When a newly arrived adatom reaches the stable position, the potential energy of the system will decrease and the curves turns into a ladder-like shape. It is found that C adatoms can lead to more reduction of the system energy and the potential energy of the system will increase as temperature increases.

From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca–Au–Al: In Situ Variable-Temperature Transformation

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

Pham, Joyce; Meng, Fanqiang; Lynn, Matthew J.

The irreversible transformation from an icosahedral quasicrystal (i-QC) CaAu 4.39Al 1.61 to its cubic 2/1 crystalline approximant (CA) Ca 13Au 56.31(3)Al 21.69 (CaAu 4.33(1)Al1.67, Pamore » $$\\bar{3}$$ (No. 205); Pearson symbol: cP728; a = 23.8934(4)), starting at ~570 °C and complete by ~650 °C, is discovered from in situ, high-energy, variable-temperature powder X-ray diffraction (PXRD), thereby providing direct experimental evidence for the relationship between QCs and their associated CAs. The new cubic phase crystallizes in a Tsai-type approximant structure under the broader classification of polar intermetallic compounds, in which atoms of different electronegativities, viz., electronegative Au + Al vs electropositive Ca, are arranged in concentric shells. From a structural chemical perspective, the outermost shell of this cubic approximant may be described as interpenetrating and edge-sharing icosahedra, a perspective that is obtained by splitting the traditional structural description of this shell as a 92-atom rhombic triacontahedron into an 80-vertex cage of primarily Au [Au 59.86(2)Al 17.14⟂ 3.00] and an icosahedral shell of only Al [Al 10.5⟂ 1.5]. Following the proposal that the cubic 2/1 CA approximates the structure of the i-QC and on the basis of the observed transformation, an atomic site analysis of the 2/1 CA, which shows a preference to maximize the number of heteroatomic Au–Al nearest neighbor contacts over homoatomic Al–Al contacts, implies a similar outcome for the i-QC structure. Analysis of the most intense reflections in the diffraction pattern of the cubic 2/1 CA that changed during the phase transformation shows correlations with icosahedral symmetry, and the stability of this cubic phase is assessed using valence electron counts. Finally, according to electronic structure calculations, a cubic 1/1 CA, “Ca 24Au 88Al 64” (CaAu 3.67Al 2.67) is proposed.« less

From Quasicrystals to Crystals with Interpenetrating Icosahedra in Ca–Au–Al: In Situ Variable-Temperature Transformation

DOE PAGES

Pham, Joyce; Meng, Fanqiang; Lynn, Matthew J.; ...

2017-12-29

The irreversible transformation from an icosahedral quasicrystal (i-QC) CaAu 4.39Al 1.61 to its cubic 2/1 crystalline approximant (CA) Ca 13Au 56.31(3)Al 21.69 (CaAu 4.33(1)Al1.67, Pamore » $$\\bar{3}$$ (No. 205); Pearson symbol: cP728; a = 23.8934(4)), starting at ~570 °C and complete by ~650 °C, is discovered from in situ, high-energy, variable-temperature powder X-ray diffraction (PXRD), thereby providing direct experimental evidence for the relationship between QCs and their associated CAs. The new cubic phase crystallizes in a Tsai-type approximant structure under the broader classification of polar intermetallic compounds, in which atoms of different electronegativities, viz., electronegative Au + Al vs electropositive Ca, are arranged in concentric shells. From a structural chemical perspective, the outermost shell of this cubic approximant may be described as interpenetrating and edge-sharing icosahedra, a perspective that is obtained by splitting the traditional structural description of this shell as a 92-atom rhombic triacontahedron into an 80-vertex cage of primarily Au [Au 59.86(2)Al 17.14⟂ 3.00] and an icosahedral shell of only Al [Al 10.5⟂ 1.5]. Following the proposal that the cubic 2/1 CA approximates the structure of the i-QC and on the basis of the observed transformation, an atomic site analysis of the 2/1 CA, which shows a preference to maximize the number of heteroatomic Au–Al nearest neighbor contacts over homoatomic Al–Al contacts, implies a similar outcome for the i-QC structure. Analysis of the most intense reflections in the diffraction pattern of the cubic 2/1 CA that changed during the phase transformation shows correlations with icosahedral symmetry, and the stability of this cubic phase is assessed using valence electron counts. Finally, according to electronic structure calculations, a cubic 1/1 CA, “Ca 24Au 88Al 64” (CaAu 3.67Al 2.67) is proposed.« less

The study design elements employed by researchers in preclinical animal experiments from two research domains and implications for automation of systematic reviews.

PubMed

O'Connor, Annette M; Totton, Sarah C; Cullen, Jonah N; Ramezani, Mahmood; Kalivarapu, Vijay; Yuan, Chaohui; Gilbert, Stephen B

2018-01-01

Systematic reviews are increasingly using data from preclinical animal experiments in evidence networks. Further, there are ever-increasing efforts to automate aspects of the systematic review process. When assessing systematic bias and unit-of-analysis errors in preclinical experiments, it is critical to understand the study design elements employed by investigators. Such information can also inform prioritization of automation efforts that allow the identification of the most common issues. The aim of this study was to identify the design elements used by investigators in preclinical research in order to inform unique aspects of assessment of bias and error in preclinical research. Using 100 preclinical experiments each related to brain trauma and toxicology, we assessed design elements described by the investigators. We evaluated Methods and Materials sections of reports for descriptions of the following design elements: 1) use of comparison group, 2) unit of allocation of the interventions to study units, 3) arrangement of factors, 4) method of factor allocation to study units, 5) concealment of the factors during allocation and outcome assessment, 6) independence of study units, and 7) nature of factors. Many investigators reported using design elements that suggested the potential for unit-of-analysis errors, i.e., descriptions of repeated measurements of the outcome (94/200) and descriptions of potential for pseudo-replication (99/200). Use of complex factor arrangements was common, with 112 experiments using some form of factorial design (complete, incomplete or split-plot-like). In the toxicology dataset, 20 of the 100 experiments appeared to use a split-plot-like design, although no investigators used this term. The common use of repeated measures and factorial designs means understanding bias and error in preclinical experimental design might require greater expertise than simple parallel designs. Similarly, use of complex factor arrangements creates novel challenges for accurate automation of data extraction and bias and error assessment in preclinical experiments.

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.

Metastability and structural polymorphism in noble metals: the role of composition and metal atom coordination in mono- and bimetallic nanoclusters.

PubMed

Sanchez, Sergio I; Small, Matthew W; Bozin, Emil S; Wen, Jian-Guo; Zuo, Jian-Min; Nuzzo, Ralph G

2013-02-26

This study examines structural variations found in the atomic ordering of different transition metal nanoparticles synthesized via a common, kinetically controlled protocol: reduction of an aqueous solution of metal precursor salt(s) with NaBH₄ at 273 K in the presence of a capping polymer ligand. These noble metal nanoparticles were characterized at the atomic scale using spherical aberration-corrected scanning transmission electron microscopy (C(s)-STEM). It was found for monometallic samples that the third row, face-centered-cubic (fcc), transition metal [(3M)-Ir, Pt, and Au] particles exhibited more coherently ordered geometries than their second row, fcc, transition metal [(2M)-Rh, Pd, and Ag] analogues. The former exhibit growth habits favoring crystalline phases with specific facet structures while the latter samples are dominated by more disordered atomic arrangements that include complex systems of facets and twinning. Atomic pair distribution function (PDF) measurements further confirmed these observations, establishing that the 3M clusters exhibit longer ranged ordering than their 2M counterparts. The assembly of intracolumn bimetallic nanoparticles (Au-Ag, Pt-Pd, and Ir-Rh) using the same experimental conditions showed a strong tendency for the 3M atoms to template long-ranged, crystalline growth of 2M metal atoms extending up to over 8 nm beyond the 3M core.

SABER: a computational method for identifying active sites for new reactions.

PubMed

Nosrati, Geoffrey R; Houk, K N

2012-05-01

A software suite, SABER (Selection of Active/Binding sites for Enzyme Redesign), has been developed for the analysis of atomic geometries in protein structures, using a geometric hashing algorithm (Barker and Thornton, Bioinformatics 2003;19:1644-1649). SABER is used to explore the Protein Data Bank (PDB) to locate proteins with a specific 3D arrangement of catalytic groups to identify active sites that might be redesigned to catalyze new reactions. As a proof-of-principle test, SABER was used to identify enzymes that have the same catalytic group arrangement present in o-succinyl benzoate synthase (OSBS). Among the highest-scoring scaffolds identified by the SABER search for enzymes with the same catalytic group arrangement as OSBS were L-Ala D/L-Glu epimerase (AEE) and muconate lactonizing enzyme II (MLE), both of which have been redesigned to become effective OSBS catalysts, demonstrated by experiments. Next, we used SABER to search for naturally existing active sites in the PDB with catalytic groups similar to those present in the designed Kemp elimination enzyme KE07. From over 2000 geometric matches to the KE07 active site, SABER identified 23 matches that corresponded to residues from known active sites. The best of these matches, with a 0.28 Å catalytic atom RMSD to KE07, was then redesigned to be compatible with the Kemp elimination using RosettaDesign. We also used SABER to search for potential Kemp eliminases using a theozyme predicted to provide a greater rate acceleration than the active site of KE07, and used Rosetta to create a design based on the proteins identified. Copyright © 2012 The Protein Society.

Electrically conductive alternating copolymers

DOEpatents

Aldissi, M.; Jorgensen, B.S.

1987-08-31

Polymers which are soluble in common organic solvents and are electrically conductive, but which also may be synthesized in such a manner that they become nonconductive. Negative ions from the electrolyte used in the electrochemical synthesis of a polymer are incorporated into the polymer during the synthesis and serve as a dopant. A further electrochemical step may be utilized to cause the polymer to be conductive. The monomer repeat unit is comprised of two rings, a pyrrole molecule joined to a thienyl group, or a furyl group, or a phenyl group. The individual groups of the polymers are arranged in an alternating manner. For example, the backbone arrangement of poly(furylpyrrole) is -furan-pyrrole-furan-pyrrole- furan-pyrrole. An alkyl group or phenyl group may be substituted for either or both of the hydrogen atoms of the pyrrole ring.

Conformational analysis of cellobiose by electronic structure theories.

PubMed

French, Alfred D; Johnson, Glenn P; Cramer, Christopher J; Csonka, Gábor I

2012-03-01

Adiabatic Φ/ψ maps for cellobiose were prepared with B3LYP density functional theory. A mixed basis set was used for minimization, followed with 6-31+G(d) single-point calculations, with and without SMD continuum solvation. Different arrangements of the exocyclic groups (38 starting geometries) were considered for each Φ/ψ point. The vacuum calculations agreed with earlier computational and experimental results on the preferred gas phase conformation (anti-Φ(H), syn-ψ(H)), and the results from the solvated calculations were consistent with the (syn Φ(H)/ψ(H) conformations from condensed phases (crystals or solutions). Results from related studies were compared, and there is substantial dependence on the solvation model as well as arrangements of exocyclic groups. New stabilizing interactions were revealed by Atoms-In-Molecules theory. Published by Elsevier Ltd.

Ultracold few fermionic atoms in needle-shaped double wells: spin chains and resonating spin clusters from microscopic Hamiltonians emulated via antiferromagnetic Heisenberg and t-J models

NASA Astrophysics Data System (ADS)

Yannouleas, Constantine; Brandt, Benedikt B.; Landman, Uzi

2016-07-01

Advances with trapped ultracold atoms intensified interest in simulating complex physical phenomena, including quantum magnetism and transitions from itinerant to non-itinerant behavior. Here we show formation of antiferromagnetic ground states of few ultracold fermionic atoms in single and double well (DW) traps, through microscopic Hamiltonian exact diagonalization for two DW arrangements: (i) two linearly oriented one-dimensional, 1D, wells, and (ii) two coupled parallel wells, forming a trap of two-dimensional, 2D, nature. The spectra and spin-resolved conditional probabilities reveal for both cases, under strong repulsion, atomic spatial localization at extemporaneously created sites, forming quantum molecular magnetic structures with non-itinerant character. These findings usher future theoretical and experimental explorations into the highly correlated behavior of ultracold strongly repelling fermionic atoms in higher dimensions, beyond the fermionization physics that is strictly applicable only in the 1D case. The results for four atoms are well described with finite Heisenberg spin-chain and cluster models. The numerical simulations of three fermionic atoms in symmetric DWs reveal the emergent appearance of coupled resonating 2D Heisenberg clusters, whose emulation requires the use of a t-J-like model, akin to that used in investigations of high T c superconductivity. The highly entangled states discovered in the microscopic and model calculations of controllably detuned, asymmetric, DWs suggest three-cold-atom DW quantum computing qubits.

A conceptual schema for government purchasing arrangements for Australian alcohol and other drug treatment.

PubMed

Ritter, Alison; Hull, Philip; Berends, Lynda; Chalmers, Jenny; Lancaster, Kari

2016-09-01

The aim of this study was to establish a conceptual schema for government purchasing of alcohol and other drug treatment in Australia which could encompass the diversity and variety in purchasing arrangements, and facilitate better decision-maker by purchasers. There is a limited evidence base on purchasing arrangements in alcohol and drug treatment despite the clear impact of purchasing arrangements on both treatment processes and treatment outcomes. The relevant health and social welfare literature on purchasing arrangements was reviewed; data were collected from Australian purchasers and providers of treatment giving detailed descriptions of the array of purchasing arrangements. Combined analysis of the literature and the Australian purchasing data resulted in a draft schema which was then reviewed by an expert committee and subsequently finalised. The conceptual schema presented here was purpose-built for alcohol and other drug treatment, with its overlap between health and social welfare services. It has three dimensions: 1. The ways in which providers are chosen; 2. The ways in which services are paid for; and 3. How price is managed. Distinguishing between the methods for choosing providers (such as competitive or individually negotiated processes) from the way in which organisations are paid for their provision of treatment (such as via a block grant or payment for activity) provides conceptual clarity and enables closer analysis of each mechanism. Governments can improve health and wellbeing by making informed decisions about the way they purchase and fund alcohol and other drug treatment. Research comparing different purchasing arrangements can provide a vital evidence-base to inform funders; however a first step is to accurately and consistently categorise current approaches against a typology or conceptual schema. Copyright © 2016 Elsevier Ltd. All rights reserved.

Deterministic quantum controlled-PHASE gates based on non-Markovian environments

NASA Astrophysics Data System (ADS)

Zhang, Rui; Chen, Tian; Wang, Xiang-Bin

2017-12-01

We study the realization of the quantum controlled-PHASE gate in an atom-cavity system beyond the Markovian approximation. The general description of the dynamics for the atom-cavity system without any approximation is presented. When the spectral density of the reservoir has the Lorentz form, by making use of the memory backflow from the reservoir, we can always construct the deterministic quantum controlled-PHASE gate between a photon and an atom, no matter the atom-cavity coupling strength is weak or strong. While, the phase shift in the output pulse hinders the implementation of quantum controlled-PHASE gates in the sub-Ohmic, Ohmic or super-Ohmic reservoirs.

Effective atomic numbers and electron density of dosimetric material

PubMed Central

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

2009-01-01

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

Crystal structure of ammonium/potassium trans-bis­(N-methyl­iminodi­acetato-κ3 O,N,O′)chromate(III) from synchrotron data

PubMed Central

Moon, Dohyun; Choi, Jong-Ha

2016-01-01

The structure of the title compound, [(NH4)0.8K0.2][Cr(C5H7NO4)2] (C5H7NO4 is methyl­iminodi­acetate; mida), has been determined from synchrotron data. The CrIII atom is located on a centre of symmetry and is coordinated by two N atoms and four O atoms of two facially arranged tridentate mida ligands, displaying a slightly distorted octa­hedral coordination environment. The Cr—N and mean Cr—O bond lengths are 2.0792 (14) and 1.958 (14) Å, respectively. The cation site is located on a twofold rotation axis and shows occupational disorder, being occupied by ammonium and potassium cations in a 0.8:0.2 ratio. In the crystal, inter­molecular hydrogen bonds involving the N—H groups of the ammonium cation as donor and the two non-coordinating O atoms of the carboxyl­ate group as acceptor groups consolidate the three-dimensional packing. PMID:27536411

Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

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

Saito, M.; Suzuki, S.; Kimura, M.

Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, {alpha}-FeOOH and {gamma}-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The twomore » rust components were found to be the network structure formed by FeO{sub 6} octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces.« less

Atomic Resolution Study of the Interfacial Bonding at Si3N4/CeO2-δ Grain Boundaries

NASA Astrophysics Data System (ADS)

Klie, Robert F.; Walkosz, Weronika; Ogut, Serdar; Borisevich, A.; Becher, Paul F.; Pennycook, Steve J.; Idrobo, Juan C.

2008-03-01

Using a combination of atomic resolution Z-contrast imaging and electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope, we examine the atomic and electronic structures at the interface between Si3N4 (10 10) and CeO2-δ inter-granular film (IGF). Ce atoms are observed to segregate to the interface in a two-layer periodic arrangement, which is significantly different compared to the structure observed in a previous study. Our EELS experiments show that (i) oxygen is present at the interface in direct contact with the terminating Si3N4 open-ring structures, (ii) the Ce valence state changes from +3 to +4 in going from the interface into the IGF, and (iii) while the N concentration decreases away from the Si3N4 grains into the IGF, the Si concentration remains uniform across the whole width of the IGF. Possible reasons for these observed structural and electronic variations at the interface and their implications for future studies on Si3N4/rare-earth oxide interfaces are briefly discussed.

Synthesis, crystal structure and optical properties of a new fluorocarbonate with an interesting sandwich-like structure.

PubMed

Tang, Changcheng; Jiang, Xingxing; Guo, Shu; Xia, Mingjun; Liu, Lijuan; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian

2018-05-08

A new fluorocarbonate, Na3Zn2(CO3)3F, was synthesized using a subcritical hydrothermal method. Na3Zn2(CO3)3F crystallizes in the space group C2/c with a sandwich-like framework in which the stacked [Zn(CO3)]∞ layers are connected with one another by bridging F atoms and [CO3] groups alternately. Interestingly, each Zn atom is surrounded by one F atom and four O atoms, forming a distorted [ZnO4F] trigonal bipyramid, which is observed for the first time in the carbonate system. Na3Zn2(CO3)3F has high transparency in a wide spectral region ranging from UV to mid IR with a short ultraviolet absorption edge (∼213 nm). First-principles calculations revealed that Na3Zn2(CO3)3F possesses a large birefringence (Δn = 0.11, λ = 589 nm), which is mainly contributed by the coplanar arrangement of [CO3] groups in the ab plane. Na3Zn2(CO3)3F might find applications as a UV birefringence crystal.

Fibonacci chain polynomials: Identities from self-similarity

NASA Technical Reports Server (NTRS)

Lang, Wolfdieter

1995-01-01

Fibonacci chains are special diatomic, harmonic chains with uniform nearest neighbor interaction and two kinds of atoms (mass-ratio r) arranged according to the self-similar binary Fibonacci sequence ABAABABA..., which is obtained by repeated substitution of A yields AB and B yields A. The implications of the self-similarity of this sequence for the associated orthogonal polynomial systems which govern these Fibonacci chains with fixed mass-ratio r are studied.

Topological defect formation in rotating binary dipolar Bose–Einstein condensate

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

Zhang, Xiao-Fei, E-mail: xfzhang@ntsc.ac.cn; University of Chinese Academy of Sciences, Beijing 100049; Department of Engineering Science, University of Electro-Communications, Tokyo 182-8585

We investigate the topological defects and spin structures of a rotating binary Bose–Einstein condensate, which consists of both dipolar and scalar bosonic atoms confined in spin-dependent optical lattices, for an arbitrary orientation of the dipoles with respect to their plane of motion. Our results show that the tunable dipolar interaction, especially the orientation of the dipoles, can be used to control the direction of stripe phase and its related half-vortex sheets. In addition, it can also be used to obtain a regular arrangement of various topological spin textures, such as meron, circular and cross disgyration spin structures. We point outmore » that such topological defects and regular arrangement of spin structures arise primarily from the long-range and anisotropic nature of dipolar interaction and its competition with the spin-dependent optical lattices and rotation. - Highlights: • Effects of both strength and orientation of the dipoles are discussed. • Various topological defects can be formed in different parameter regions. • Present one possible way to obtain regular arrangements of spin textures.« less

Effect of atomic-arrangement matching on La{sub 2}O{sub 3}/Ge heterostructures for epitaxial high-k-gate-stacks

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

Kanashima, T., E-mail: kanashima@ee.es.osaka-u.ac.jp; Zenitaka, M.; Kajihara, Y.

2015-12-14

We demonstrate a high-quality La{sub 2}O{sub 3} layer on germanium (Ge) as an epitaxial high-k-gate-insulator, where there is an atomic-arrangement matching condition between La{sub 2}O{sub 3}(001) and Ge(111). Structural analyses reveal that (001)-oriented La{sub 2}O{sub 3} layers were grown epitaxially only when we used Ge(111) despite low growth temperatures less than 300 °C. The permittivity (k) of the La{sub 2}O{sub 3} layer is roughly estimated to be ∼19 from capacitance-voltage (C-V) analyses in Au/La{sub 2}O{sub 3}/Ge structures after post-metallization-annealing treatments, although the C-V curve indicates the presence of carrier traps near the interface. By using X-ray photoelectron spectroscopy analyses, we findmore » that only Ge–O–La bonds are formed at the interface, and the thickness of the equivalent interfacial Ge oxide layer is much smaller than that of GeO{sub 2} monolayer. We discuss a model of the interfacial structure between La{sub 2}O{sub 3} and Ge(111) and comment on the C-V characteristics.« less

AFM Structural Characterization of Drinking Water Biofilm ...

EPA Pesticide Factsheets

Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air and aqueous solution. Operating parameters were optimized to improve imaging of structural details for a mature biofilm in liquid. By using a soft cantilever (0.03 N/m) and slow scan rate (0.5 Hz), biofilm and individual bacterial cell’s structural topography were resolved and continuously imaged in liquid without loss of spatial resolution or sample damage. The developed methodology will allow future in situ investigations to temporally monitor mixed culture drinking water biofilm structural changes during disinfection treatments. Due to the complexity of mixed culture drinking water biofilm, direct visual observation under in situ conditions has been challenging. In this study, atomic force microscopy (AFM) revealed the three dimensional morphology and arrangement of drinking water relevant biofilm in air and aqueous solution. Operating parameters were optimized to improve imaging of structural details for a mature biofilm in liquid. By using a soft cantilever (0.03 N/m) and slow scan rate (0.5 Hz), biofilm and individual bacterial cell’s structural topography were resolved and continuously imaged in liquid without loss of spatial resolution or sample damage. The developed methodo

Crystallinity of tellurium capping and epitaxy of ferromagnetic topological insulator films on SrTiO 3

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

Park, Jihwey; Soh, Yeong-Ah; Aeppli, Gabriel

2015-06-30

Thin films of topological insulators are often capped with an insulating layer since topological insulators are known to be fragile to degradation. However, capping can hinder the observation of novel transport properties of the surface states. To understand the influence of capping on the surface states, it is crucial to understand the crystal structure and the atomic arrangement at the interfaces. Here, we use x-ray diffraction to establish the crystal structure of magnetic topological insulator Cr-doped (Bi,Sb) 2Te 3 (CBST) films grown on SrTiO 3 (1 1 1) substrates with and without a Te capping layer. We find that bothmore » the film and capping layer are single crystal and that the crystal quality of the film is independent of the presence of the capping layer, but that x-rays cause sublimation of the CBST film, which is prevented by the capping layer. Our findings show that the different transport properties of capped films cannot be attributed to a lower crystal quality but to a more subtle effect such as a different electronic structure at the interface with the capping layer. Our results on the crystal structure and atomic arrangements of the topological heterostructure will enable modelling the electronic structure and design of topological heterostructures.« less

Characterization of the shape and line-edge roughness of polymer gratings with grazing incidence small-angle X-ray scattering and atomic force microscopy

DOE PAGES

Suh, Hyo Seon; Chen, Xuanxuan; Rincon-Delgadillo, Paulina A.; ...

2016-04-22

Grazing-incidence small-angle X-ray scattering (GISAXS) is increasingly used for the metrology of substrate-supported nanoscale features and nanostructured films. In the case of line gratings, where long objects are arranged with a nanoscale periodicity perpendicular to the beam, a series of characteristic spots of high-intensity (grating truncation rods, GTRs) are recorded on a two-dimensional detector. The intensity of the GTRs is modulated by the three-dimensional shape and arrangement of the lines. Previous studies aimed to extract an average cross-sectional profile of the gratings, attributing intensity loss at GTRs to sample imperfections. Such imperfections are just as important as the average shapemore » when employing soft polymer gratings which display significant line-edge roughness. Herein are reported a series of GISAXS measurements of polymer line gratings over a range of incident angles. Both an average shape and fluctuations contributing to the intensity in between the GTRs are extracted. Lastly, the results are critically compared with atomic force microscopy (AFM) measurements, and it is found that the two methods are in good agreement if appropriate corrections for scattering from the substrate (GISAXS) and contributions from the probe shape (AFM) are accounted for.« less

Structure and cation ordering in La 2UO 6, Ce 2UO 6, LaUO 4, and CeUO 4 by first principles calculations

DOE PAGES

Casillas-Trujillo, Luis; Xu, H.; McMurray, Jake W.; ...

2016-07-06

In the present work, we have used density functional theory (DFT) and DFT+U to investigate the crystal structure and phase stability of four model compounds in the Ln 2O 3-UO 2-UO 3 ternary oxide system: La2UO 6, Ce 2UO 6, LaUO 4, CeUO 4, due to the highly-correlated nature of the f-electrons in uranium. We have considered both hypothetical ordered compounds and compounds in which the cations randomly occupy atomic sites in a fluorite-like lattice. We determined that ordered compounds are stable and are energetically favored compared to disordered configurations, though the ordering tendencies are weak. To model and analyzemore » the structures of these complex oxides, we have used supercells based on a layered atomic model. In the layer model, the supercell is composed of alternating planes of anions and cations. We have considered two different ordering motifs for the cations, namely single species (isoatomic) cation layers versus mixed species cation layers. Energy differences between various ordered cationic arrangements were found to be small. This may have implications regarding radiation stability, since cationic arrangements should be able to change under irradiation with little cost in energy.« less

Configuration of twins in glass-embedded silver nanoparticles of various origin

NASA Astrophysics Data System (ADS)

Hofmeister, H.; Dubiel, M.; Tan, G. L.; Schicke, K.-D.

2005-09-01

Structural characterization using high resolution electron microscopy and diffractogram analysis of silver nanoparticles embedded in glass by various routes of fabrication was aimed at revealing the characteristic features of twin faults occuring in such particles. Nearly spherical silver nanoparticles well below 10 nm size embedded in commercial soda-lime silicate float glass have been fabricated either by silver/sodium ion exchange or by Ag+ ion implantation. Twinned nanoparticles, besides single crystalline species, have frequently been observed for both fabrication routes, mainly at sizes above 5 nm, but also at smaller sizes, even around 1 nm. The variety of particle forms comprises single crystalline particles of nearly cuboctahedron shape, particles containing single twin faults, and multiply twinned particles containing parallel twin lamellae, or cyclic twinned segments arranged around axes of fivefold symmetry. Parallel twinning is distinctly favoured by ion implantation whereas cyclic twinning preferably occurs upon ion exchange processing. Regardless of single or repeated twinning, parallel or cyclic twin arrangement, one may classify simple twin faults of regular atomic configuration and compound twin faults whose irregular configuration consists of additional planar defects like associated stacking faults or secondary twin faults. Besides, a particular superstructure composed of parallel twin lamellae of only three atomic layers thickness is observed.

Ordering, thermal excitations and phase transitions in dipolar coupled mono-domain magnet arrays

NASA Astrophysics Data System (ADS)

Kapaklis, Vassilios

2015-03-01

Magnetism has provided a fertile test bed for physical models, such as the Heisenberg and Ising models. Most of these investigations have focused on solid materials and relate to their atomic properties such as the atomic magnetic moments and their interactions. Recently, advances in nanotechnology have enabled the controlled patterning of nano-sized magnetic particles, which can be arranged in extended lattices. Tailoring the geometry and the magnetic material of these lattices, the magnetic interactions and magnetization reversal energy barriers can be tuned. This enables interesting interaction schemes to be examined on adjustable length and energy scales. As a result such nano-magnetic systems represent an ideal playground for the study of physical model systems, being facilitated by direct magnetic imaging techniques. One particularly interesting case is that of systems exhibiting frustration, where competing interactions cannot be simultaneously satisfied. This results in a degeneracy of the ground state and intricate thermodynamic properties. An archetypical frustrated physical system is water ice. Similar physics can be mirrored in nano-magnetic arrays, by tuning the arrangement of neighboring magnetic islands, referred to as artificial spin ice. Thermal excitations in such systems resemble magnetic monopoles. In this presentation key concepts related to nano-magnetism and artificial spin ice will be introduced and discussed, along with recent experimental and theoretical developments.

Modeling of crack growth under mixed-mode loading by a molecular dynamics method and a linear fracture mechanics approach

NASA Astrophysics Data System (ADS)

Stepanova, L. V.

2017-12-01

Atomistic simulations of the central crack growth process in an infinite plane medium under mixed-mode loading using Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), a classical molecular dynamics code, are performed. The inter-atomic potential used in this investigation is the Embedded Atom Method (EAM) potential. Plane specimens with an initial central crack are subjected to mixed-mode loadings. The simulation cell contains 400,000 atoms. The crack propagation direction angles under different values of the mixity parameter in a wide range of values from pure tensile loading to pure shear loading in a wide range of temperatures (from 0.1 K to 800 K) are obtained and analyzed. It is shown that the crack propagation direction angles obtained by molecular dynamics coincide with the crack propagation direction angles given by the multi-parameter fracture criteria based on the strain energy density and the multi-parameter description of the crack-tip fields. The multi-parameter fracture criteria are based on the multi-parameter stress field description taking into account the higher order terms of the Williams series expansion of the crack tip fields.

Quantum theory of atoms in molecules: results for the SR-ZORA Hamiltonian.

PubMed

Anderson, James S M; Ayers, Paul W

2011-11-17

The quantum theory of atoms in molecules (QTAIM) is generalized to include relativistic effects using the popular scalar-relativistic zeroth-order regular approximation (SR-ZORA). It is usually assumed that the definition of the atom as a volume bounded by a zero-flux surface of the electron density is closely linked to the form of the kinetic energy, so it is somewhat surprising that the atoms corresponding to the relativistic kinetic-energy operator in the SR-ZORA Hamiltonian are also bounded by zero-flux surfaces. The SR-ZORA Hamiltonian should be sufficient for qualitative descriptions of molecular electronic structure across the periodic table, which suggests that QTAIM-based analysis can be useful for molecules and solids containing heavy atoms.

A New Type of Atom Interferometry for Testing Fundamental Physics

NASA Astrophysics Data System (ADS)

Lorek, Dennis; Lämmerzahl, Claus; Wicht, Andreas

We present a new type of atom interferometer (AI) that provides a tool for ultra-high precision tests of fundamental physics. As an example we present how an AI based on highly charged hydrogen-like atoms is affected by gravitational waves (GW). A qualitative description of the quantum interferometric measurement principle is given, the modifications in the atomic Hamiltonian caused by the GW are presented, and the size of the resulting frequency shifts in hydrogen-like atoms is estimated. For a GW amplitude of h = 10-23 the frequency shift is of the order of 110μHz for an AI based on a 91-fold charged uranium ion. A frequency difference of this size can be resolved by current AIs in 1s.

Atom-field dressed states in slow-light waveguide QED

NASA Astrophysics Data System (ADS)

Calajó, Giuseppe; Ciccarello, Francesco; Chang, Darrick; Rabl, Peter

2016-03-01

We discuss the properties of atom-photon bound states in waveguide QED systems consisting of single or multiple atoms coupled strongly to a finite-bandwidth photonic channel. Such bound states are formed by an atom and a localized photonic excitation and represent the continuum analog of the familiar dressed states in single-mode cavity QED. Here we present a detailed analysis of the linear and nonlinear spectral features associated with single- and multiphoton dressed states and show how the formation of bound states affects the waveguide-mediated dipole-dipole interactions between separated atoms. Our results provide both a qualitative and quantitative description of the essential strong-coupling processes in waveguide QED systems, which are currently being developed in the optical and microwave regimes.

Manx Gaelic: The Manx Gaelic Language in Education in the Isle of Man. Regional Dossiers Series

ERIC Educational Resources Information Center

McArdle, Fiona, Comp.; Teare, Robert, Comp.

2016-01-01

This regional dossier aims at providing a concise description of and basic statistics on minority language education in a specific region of Europe--the Isle of Man. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative…

75 FR 51016 - Third Party Testing for Certain Children's Products; Clothing Textiles: Requirements for...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-18

... Recognition Arrangement (ILAC-MRA), and the scope of the accreditation must include testing in accordance with... assessment body seeks to be accredited. (A description of the history and content of the ILAC-MRA approach... part I of this document, it must be accredited by an ILAC-MRA signatory accrediting body, and the...

A compilation and analysis of helicopter handling qualities data. Volume 1: Data compilation

NASA Technical Reports Server (NTRS)

Heffley, R. K.; Jewell, W. F.; Lehman, J. M.; Vanwinkle, R. A.

1979-01-01

A collection of basic descriptive data, stability derivatives and transfer functions for six degrees of freedom, quasi-static model is introduced. The data are arranged in a common, compact format for each of the five helicopters represented. The vehicles studied include the BO-105, AH-1h, and the CH53D.

Wood anatomy of the neotropical Sapotaceae. VI, Chloroluma

Treesearch

B. F. Kukachka

1978-01-01

The old genus Chloroluma has been reinstated to generic status after having been in synonomy under Chrysophyllum for many years. The description is based on the type species C. gonocarpa which is characterized by: Its clear yellow wood; pores in radial-echelon arrangement; rhombic, two-sized, and microcrystals frequent in the axial parenchyma and wood rays; colored...

The resonator handbook

NASA Technical Reports Server (NTRS)

Cook, Jerry D.; Zhou, Shiliang

1993-01-01

The purpose of this work is to extend resonator theory into the region in which the planar mirror is quite small. Results of the theoretical description are then extended to resonator design and experimental arrangements as discussed in further sections of this work. Finally, a discussion of dielectric measurements for small samples is included as a specific application of this work.

Defense Documentation Center Referral Data Bank Directory.

ERIC Educational Resources Information Center

Cox, Alice L.

This revised directory of the information sources in the DDC Referral Data Bank (previously issued in October 1970 as AD-712 800 and in July 1971 as AD-724 700) consists of a compilation of computer printouts, each of which gives for a single activity detailed descriptive information on the mission, scope and services provided. Arrangement is by…

Mountain-Plains Master Course List. Curriculum Areas: Job Titles: Learning Activity Packages: Courses: Units.

ERIC Educational Resources Information Center

Mountain-Plains Education and Economic Development Program, Inc., Glasgow AFB, MT.

The document contains a master listing of all Mountain-Plains curriculum, compiled by job title, course, unit and LAP (Learning Activity Package), and arranged in numerical order by curriculum area. Preceding each curriculum area is a page of explanatory notes describing the curriculum area and including relevant job descriptions. Where a job…

37 CFR 5.31-5.33 - [Reserved

Code of Federal Regulations, 2014 CFR

2014-07-01

... applications): Amendment of 1.121 Date of invention of 1.110 Dependent 1.75 Design patent 1.153 In an... interest 3.71 Nature of 1.4 Patent owners in reexamination 1.33(c) Receipt of letters and papers 1.6 Rules...) Design Patent Applications: Arrangement of specification 1.154 Claim 1.153(a) Description 1.153(a...

37 CFR 5.31-5.33 - [Reserved

Code of Federal Regulations, 2012 CFR

2012-07-01

... applicant or owner 1.78 Date of invention of 1.110 Dependent 1.75 Design patent 1.153 In an international... Nature of 1.4 Patent owners in reexamination 1.33(c) Receipt of letters and papers 1.6 Rules for...) Design Patent Applications: Arrangement of specification 1.154 Claim 1.153(a) Description 1.153(a...

76 FR 28096 - Agency Information Collection Activities; Submission for OMB Review; Comment Request; Training...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-13

... with whom the operator proposes to make arrangements to teach the courses and the courses each instructor is qualified to teach; the location where training will be given for each course; a description of the teaching methods and the course materials which are to be used in training; the approximate number...

The Whale House of the Chilkat: Community House of the Gaanaxteidi Clan of Klukwan, Alaska.

ERIC Educational Resources Information Center

Manning, Thomas; Knecht, Elizabeth

This collection of photographic plates and drawings provides a visual record of a communal house of the Chilkat clan of southeast Alaska's Tlingit Tribe. The packet contains written descriptions of the history, interior design, living arrangements, and decorations of the Whale House. These illustrations of traditional Tlingit art and architecture…

Governance of National Research University in Southeast Asia: The Case of Chiang Mai University in Thailand

ERIC Educational Resources Information Center

Rungfamai, Kreangchai

2018-01-01

This paper aims to deal with lingering governance issues of a prestigious university in a developing country of Southeast Asia. It provides a description of environments, changes, and university stakeholders' perceptions in terms of governance arrangements of Chiang Mai University (CMU), which was selected as a National Research University in…

Sorbian: The Sorbian Language in Education in Germany, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Brezan, Beate, Comp.; Nowak, Meto, Comp.

2016-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

North Frisian: The North Frisian Language in Education in Germany, 3rd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Walker, Alastair G. H., Comp.

2015-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Swedish: The Swedish Language in Education in Finland, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Østern, Anna-Lena, Comp.; Harju-Luukkainen, Heidi, Comp.

2013-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Ladin: The Ladin Language in Education in Italy, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Verra, Roland, Comp.

2016-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Galician: The Galician Language in Education in Spain, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Costas, Xosé-Henrique, Comp.; Expósito-Loureiro, Andrea, Comp.

2016-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Welsh: The Welsh Language in Education in the UK, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Jones, Meirion Prys, Comp.; Jones, Ceinwen, Comp.

2014-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Irish: The Irish Language in Education in the Republic of Ireland, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

Ó Murchú, Helen, Comp.

2016-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Asturian: The Asturian Language in Education in Spain, 2nd Edition. Regional Dossiers Series

ERIC Educational Resources Information Center

González-Riaño, Xosé Antón, Comp.; Fernández-Costales, Alberto, Comp.

2014-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Density-functional expansion methods: Grand challenges.

PubMed

Giese, Timothy J; York, Darrin M

2012-03-01

We discuss the source of errors in semiempirical density functional expansion (VE) methods. In particular, we show that VE methods are capable of well-reproducing their standard Kohn-Sham density functional method counterparts, but suffer from large errors upon using one or more of these approximations: the limited size of the atomic orbital basis, the Slater monopole auxiliary basis description of the response density, and the one- and two-body treatment of the core-Hamiltonian matrix elements. In the process of discussing these approximations and highlighting their symptoms, we introduce a new model that supplements the second-order density-functional tight-binding model with a self-consistent charge-dependent chemical potential equalization correction; we review our recently reported method for generalizing the auxiliary basis description of the atomic orbital response density; and we decompose the first-order potential into a summation of additive atomic components and many-body corrections, and from this examination, we provide new insights and preliminary results that motivate and inspire new approximate treatments of the core-Hamiltonian.

Dynamical observation and detailed description of catalysts under strong metal–support interaction

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

Zhang, Shuyi; Plessow, Philipp N.; Willis, Joshua J.

2016-06-09

Understanding the structures of catalysts under realistic conditions with atomic precision is crucial to design better materials for challenging transformations. Under reducing conditions, certain reducible supports migrate onto supported metallic particles and create strong metal–support states that drastically change the reactivity of the systems. The details of this process are still unclear and preclude its thorough exploitation. Here, we report an atomic description of a palladium/titania (Pd/TiO 2) system by combining state-of-the-art in situ transmission electron microscopy and density functional theory (DFT) calculations with structurally defined materials, in which we visualize the formation of the overlayers at the atomic scalemore » under atmospheric pressure and high temperature. We show that an amorphous reduced titania layer is formed at low temperatures, and that crystallization of the layer into either mono- or bilayer structures is dictated by the reaction environment and predicted by theory. Moreover, it occurs in combination with a dramatic reshaping of the metallic surface facets.« 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

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.

Determination of tellurium by hydride generation with in situ trapping flame atomic absorption spectrometry

NASA Astrophysics Data System (ADS)

Matusiewicz, Henryk; Krawczyk, Magdalena

2007-03-01

The analytical performance of coupled hydride generation — integrated atom trap (HG-IAT) atomizer flame atomic absorption spectrometry (FAAS) system was evaluated for determination of Te in reference material (GBW 07302 Stream Sediment), coal fly ash and garlic. Tellurium, using formation of H 2Te vapors, is atomized in air-acetylene flame-heated IAT. A new design HG-IAT-FAAS hyphenated technique that would exceed the operational capabilities of existing arrangements (a water-cooled single silica tube, double-slotted quartz tube or an "integrated trap") was investigated. An improvement in detection limit was achieved compared with using either of the above atom trapping techniques separately. The concentration detection limit, defined as 3 times the blank standard deviation (3 σ), was 0.9 ng mL - 1 for Te. For a 2 min in situ pre-concentration time (sample volume of 2 mL), sensitivity enhancement compared to flame AAS, was 222 fold, using the hydride generation — atom trapping technique. The sensitivity can be further improved by increasing the collection time. The precision, expressed as RSD, was 7.0% ( n = 6) for Te. The designs studied include slotted tube, single silica tube and integrated atom trap-cooled atom traps. The accuracy of the method was verified using a certified reference material (GBW 07302 Stream Sediment) by aqueous standard calibration curves. The measured Te contents of the reference material was in agreement with the information value. The method was successfully applied to the determination of tellurium in coal fly ash and garlic.

FAST TRACK COMMUNICATION: Novel mechanism for nanoscale catalysis

NASA Astrophysics Data System (ADS)

Msezane, Alfred Z.; Felfli, Zineb; Sokolovski, Dmitri

2010-10-01

The interplay between Regge resonances and Ramsauer-Townsend minima in the electron elastic total cross sections for Au and Pd atoms along with their large electron affinities is proposed as the fundamental atomic mechanism responsible for the observed exceptional catalytic properties of Au nanoparticles and to explain why the combination Au-Pd possesses an even higher catalytic activity than Au or Pd separately when catalyzing H2O2, consistent with recent experiments. The investigation uses the recent complex angular momentum description of electron scattering from neutral atoms and the proposed mechanism in general.

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

Kalsi, Deepti; Rayaprol, S.; Siruguri, V.

We report the crystallographic properties of RE{sub 2}NiGe{sub 3} (RE=La, Ce) synthesized by arc melting. Rietveld refinement on the powder neutron diffraction (ND) data suggest both compounds are isostructural and crystallize in the non-centrosymmetric Er{sub 2}RhSi{sub 3} type structure having hexagonal space group P6{sup ¯}2c. In the crystal structure of RE{sub 2}NiGe{sub 3}, two dimensional arrangements of nickel and germanium atoms lead to the formation of hexagonal layers with rare earth atoms sandwiched between them. Magnetic susceptibility measurements performed in low fields exhibit antiferromagnetic ordering in cerium compound around (T{sub o}=) 3.2 K. Neutron diffraction measurements at 2.8 K (i.e.,more » at T« less

Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium

NASA Astrophysics Data System (ADS)

Elofsson, V.; Almyras, G. A.; Lü, B.; Garbrecht, M.; Boyd, R. D.; Sarakinos, K.

2018-04-01

We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate.

Silver Films with Hierarchical Chirality.

PubMed

Ma, Liguo; Cao, Yuanyuan; Duan, Yingying; Han, Lu; Che, Shunai

2017-07-17

Physical fabrication of chiral metallic films usually results in singular or large-sized chirality, restricting the optical asymmetric responses to long electromagnetic wavelengths. The chiral molecule-induced formation of silver films prepared chemically on a copper substrate through a redox reaction is presented. Three levels of chirality were identified: primary twisted nanoflakes with atomic crystal lattices, secondary helical stacking of these nanoflakes to form nanoplates, and tertiary micrometer-sized circinates consisting of chiral arranged nanoplates. The chiral Ag films exhibited multiple plasmonic absorption- and scattering-based optical activities at UV/Vis wavelengths based on their hierarchical chirality. The Ag films showed chiral selectivity for amino acids in catalytic electrochemical reactions, which originated from their primary atomic crystal lattices. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The ground state of two-dimensional silicon

NASA Astrophysics Data System (ADS)

Borlido, Pedro; Rödl, Claudia; Marques, Miguel A. L.; Botti, Silvana

2018-07-01

We perform ab initio structure-prediction calculations of the low-energy crystal structures of two-dimensional silicon. Besides the well-known silicene and a few other allotropes proposed earlier in the literature, we discover a wealth of new phases with interesting properties. In particular, we find that the ground state of two-dimensional silicon is an unreported structure formed by a honeycomb lattice with dumbbell atoms arranged in a zigzag pattern. This material, that we call zigzag dumbbell silicene, is 218 meV/atom more stable than silicene and displays a quasi-direct band gap of around 1.11 eV, with a very dispersive electron band. These properties should make it easier to synthesize than silicene and interesting for a wealth of opto-electronic applications.

An overview of the Evaluation of Oxygen Interactions with Materials 3 experiment: Space Shuttle Mission 46, July-August 1992

NASA Technical Reports Server (NTRS)

Koontz, Steven L.; Leger, Lubert J.; Visentine, James T.; Hunton, Don E.; Cross, Jon B.; Hakes, Charles L.

1995-01-01

The Evaluation of Oxygen Interactions with Materials 3 (EOIM-3) flight experiment was developed to obtain benchmark atomic oxygen reactivity data and was conducted during Space Transportation System Mission 46 (STS-46), July 31 to August 7, 1992. In this paper, we present an overview of EOIM-3 and the results of the Lyndon B. Johnson Space Center (JSC) materials reactivity and mass spectrometer/carousel experiments. Mass spectrometer calibration methods are discussed briefly, as a prelude to a detailed discussion of the mass spectrometric results produced during STS-46. Mass spectrometric measurements of ambient O-atom flux and fluence are in good agreement with the values calculated using the MSIS-86 model of the thermosphere as well as estimates based on the extent of O-atom reaction with Kapton polyimide. Mass spectrometric measurements of gaseous products formed by O-atom reaction with C(13) labeled Kapton revealed CO, CO2, H2O, NO, and NO2. Finally, by operating the mass spectrometer so as to detect naturally occurring ionospheric species, we characterized the ambient ionosphere at various times during EOIM-3 and detected the gaseous reaction products formed when ambient ions interacted with the C(13) Kapton carousel sector. By direct comparison of the results of on-orbit O-atom exposures with those conducted in ground-based laboratory systems, which provide known O-atom fluences and translational energies, we have demonstrated the strong translational energy dependence of O-atom reactions with a variety of polymers. A 'line-of-centers' reactive scattering model was shown to provide a reasonably accurate description of the translational energy dependence of polymer reactions with O atoms at high atom kinetic energies while a Beckerle-Ceyer model provided an accurate description of O-atom reactivity over a three order-of-magnitude range in translational energy and a four order-of-magnitude range in reaction efficiency. Postflight studies of the polymer samples by x-ray photoelectron spectroscopy and infrared spectroscopy demonstrate that O-atom attack is confined to the near-surface region of the sample, i.e. within 50 to 100 A of the surface.

Validation and extraction of molecular-geometry information from small-molecule databases.

PubMed

Long, Fei; Nicholls, Robert A; Emsley, Paul; Graǽulis, Saulius; Merkys, Andrius; Vaitkus, Antanas; Murshudov, Garib N

2017-02-01

A freely available small-molecule structure database, the Crystallography Open Database (COD), is used for the extraction of molecular-geometry information on small-molecule compounds. The results are used for the generation of new ligand descriptions, which are subsequently used by macromolecular model-building and structure-refinement software. To increase the reliability of the derived data, and therefore the new ligand descriptions, the entries from this database were subjected to very strict validation. The selection criteria made sure that the crystal structures used to derive atom types, bond and angle classes are of sufficiently high quality. Any suspicious entries at a crystal or molecular level were removed from further consideration. The selection criteria included (i) the resolution of the data used for refinement (entries solved at 0.84 Å resolution or higher) and (ii) the structure-solution method (structures must be from a single-crystal experiment and all atoms of generated molecules must have full occupancies), as well as basic sanity checks such as (iii) consistency between the valences and the number of connections between atoms, (iv) acceptable bond-length deviations from the expected values and (v) detection of atomic collisions. The derived atom types and bond classes were then validated using high-order moment-based statistical techniques. The results of the statistical analyses were fed back to fine-tune the atom typing. The developed procedure was repeated four times, resulting in fine-grained atom typing, bond and angle classes. The procedure will be repeated in the future as and when new entries are deposited in the COD. The whole procedure can also be applied to any source of small-molecule structures, including the Cambridge Structural Database and the ZINC database.

Improving atomic displacement and replacement calculations with physically realistic damage models

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

Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E.

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor ofmore » 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.« less

Improving atomic displacement and replacement calculations with physically realistic damage models

DOE PAGES

Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E.; ...

2018-03-14

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor ofmore » 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.« less

Improving atomic displacement and replacement calculations with physically realistic damage models.

PubMed

Nordlund, Kai; Zinkle, Steven J; Sand, Andrea E; Granberg, Fredric; Averback, Robert S; Stoller, Roger; Suzudo, Tomoaki; Malerba, Lorenzo; Banhart, Florian; Weber, William J; Willaime, Francois; Dudarev, Sergei L; Simeone, David

2018-03-14

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor of 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.

Interfaces in Heterogeneous Catalysts: Advancing Mechanistic Understanding through Atomic-Scale Measurements.

PubMed

Gao, Wenpei; Hood, Zachary D; Chi, Miaofang

2017-04-18

Developing novel catalysts with high efficiency and selectivity is critical for enabling future clean energy conversion technologies. Interfaces in catalyst systems have long been considered the most critical factor in controlling catalytic reaction mechanisms. Interfaces include not only the catalyst surface but also interfaces within catalyst particles and those formed by constructing heterogeneous catalysts. The atomic and electronic structures of catalytic surfaces govern the kinetics of binding and release of reactant molecules from surface atoms. Interfaces within catalysts are introduced to enhance the intrinsic activity and stability of the catalyst by tuning the surface atomic and chemical structures. Examples include interfaces between the core and shell, twin or domain boundaries, or phase boundaries within single catalyst particles. In supported catalyst nanoparticles (NPs), the interface between the metallic NP and support serves as a critical tuning factor for enhancing catalytic activity. Surface electronic structure can be indirectly tuned and catalytically active sites can be increased through the use of supporting oxides. Tuning interfaces in catalyst systems has been identified as an important strategy in the design of novel catalysts. However, the governing principle of how interfaces contribute to catalyst behavior, especially in terms of interactions with intermediates and their stability during electrochemical operation, are largely unknown. This is mainly due to the evolving nature of such interfaces. Small changes in the structural and chemical configuration of these interfaces may result in altering the catalytic performance. These interfacial arrangements evolve continuously during synthesis, processing, use, and even static operation. A technique that can probe the local atomic and electronic interfacial structures with high precision while monitoring the dynamic interfacial behavior in situ is essential for elucidating the role of interfaces and providing deeper insight for fine-tuning and optimizing catalyst properties. Scanning transmission electron microscopy (STEM) has long been a primary characterization technique used for studying nanomaterials because of its exceptional imaging resolution and simultaneous chemical analysis. Over the past decade, advances in STEM, that is, the commercialization of both aberration correctors and monochromators, have significantly improved the spatial and energy resolution. Imaging atomic structures with subangstrom resolution and identifying chemical species with single-atom sensitivity are now routine for STEM. These advancements have greatly benefitted catalytic research. For example, the roles of lattice strain and surface elemental distribution and their effect on catalytic stability and reactivity have been well documented in bimetallic catalysts. In addition, three-dimensional atomic structures revealed by STEM tomography have been integrated in theoretical modeling for predictive catalyst NP design. Recent developments in stable electronic and mechanical devices have opened opportunities to monitor the evolution of catalysts in operando under synthesis and reaction conditions; high-speed direct electron detectors have achieved sub-millisecond time resolutions and allow for rapid structural and chemical changes to be captured. Investigations of catalysts using these latest microscopy techniques have provided new insights into atomic-level catalytic mechanisms. Further integration of new microscopy methods is expected to provide multidimensional descriptions of interfaces under relevant synthesis and reaction conditions. In this Account, we discuss recent insights on understanding catalyst activity, selectivity, and stability using advanced STEM techniques, with an emphasis on how critical interfaces dictate the performance of precious metal-based heterogeneous catalysts. The role of extended interfacial structures, including those between core and shell, between separate phases and twinned grains, between the catalyst surface and gas, and between metal and support are discussed. We also provide an outlook on how emerging electron microscopy techniques, such as vibrational spectroscopy and electron ptychography, will impact future catalysis research.

Atomic force microscopy reveals multiple patterns of antenna organization in purple bacteria: implications for energy transduction mechanisms and membrane modeling.

PubMed

Sturgis, James N; Niederman, Robert A

2008-01-01

Recent topographs of the intracytoplasmic membrane (ICM) of purple bacteria obtained by atomic force microscopy (AFM) have provided the first surface views of the native architecture of a multicomponent biological membrane at submolecular resolution, representing an important landmark in structural biology. A variety of species-dependent, closely packed arrangements of light-harvesting (LH) complexes was revealed: the most highly organized was found in Rhodobacter sphaeroides in which the peripheral LH2 antenna was seen either in large clusters or in fixed rows interspersed among ordered arrays of dimeric LH1-reaction center (RC) core complexes. A more random organization was observed in other species containing both the LH1 and LH2 complexes, as typified by Rhododspirillum photometricum with randomly packed monomeric LH1-RC core complexes intermingled with large, paracrystalline domains of LH2 antenna. Surprisingly, no structures that could be identified as the ATP synthase or cytochrome bc (1) complexes were observed, which may reflect their localization at ICM vesicle poles or in curved membrane areas, out of view from the flat regions imaged by AFM. This possible arrangement of energy transducing complexes has required a reassessment of energy tranduction mechanisms which place the cytochrome bc (1) complex in close association with the RC. Instead, more plausible proposals must account for the movement of quinone redox species over considerable membrane distances on appropriate time scales. AFM, together with atomic resolution structures are also providing the basis for molecular modeling of the ICM that is leading to an improved picture of the supramolecular organization of photosynthetic complexes, as well as the forces that drive their segregation into distinct domains.

Characterization and formation of σ/γ interface in Ni-based single crystal superalloys

NASA Astrophysics Data System (ADS)

Ma, Shiyu; Zhang, Jianxin; Li, Xueqiao; Mao, Shengcheng

2017-11-01

High-resolution transmission electron microscopy was used to study interfacial characteristics between the plate-shaped σ phase and the γ phase in a Ni-based single crystal superalloy. The atomic structure of the σ/γ interface constituted by steps was presented. However, the HRTEM micrograph of σ phase is not almost identical with the veritable atomic arrangement of σ phase on the same zone axis. The image formation of HRTEM relies on phase contrast, instead of the amplification of the atomic arrangement. From the simulated HRTEM images, the approximate defocus and thickness of the sample can be got as  -3 nm and 6 nm. σ phase has the following crystallographic orientations relations with γ matrix: [0 0 1] γ //[1 1 2] σ , (1 1 0) γ //(1   -1 0) σ , (-1 1 0) γ //(1 1   -1) σ , which can be proved by the stereographic projection. The interfacial steps are made up by (1 1 0) γ and (-1 1 0) γ or (1   -1 0) σ and (1 1   -1) σ . In the interface steps, the length of (-1 1 0) γ //(1 1   -1) σ is longer than (1 1 0) γ //(1   -1 0) σ , which is caused by that distortion factor of (-1 1 0) γ //(1 1   -1)σ is much smaller than that of (1 1 0) γ //(1   -1 0) σ .

Crystal structure of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O with isolated boron triangles

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

Topnikova, A. P.; Belokoneva, E. L., E-mail: elbel@geol.msu.ru; Dimitrova, O. V.

2016-11-15

Crystals of a new polar borate Na{sub 2}Ce{sub 2}[BO{sub 2}(OH)][BO{sub 3}]{sub 2} · H{sub 2}O were prepared by hydrothermal synthesis. The crystals are orthorhombic, a = 7.2295(7) Å, b = 11.2523(8) Å, c = 5.1285(6) Å, Z = 2, sp. gr. C2mm (Amm2), R = 0.0253. The formula of the compound was derived from the structure determination. The Ce and Na atoms are coordinated by nine and six O atoms, respectively. The Ce position is split, and a small amount of Ce is incorporated into the Na1 site with the isomorphous substitution for Na. The anionic moieties exist as isolatedmore » BO{sub 3} and BO{sub 2}(OH) triangles. The planes of the BO{sub 2}(OH) triangles with mm2 symmetry are parallel to the ab plane. The planes of the BO{sub 3} triangles with m symmetry are perpendicular to the ab plane and are rotated in a diagonal way. The splitting of the Ce positions and the polar arrangement of the BO{sub 2}(OH) triangles, water molecules, and Na atoms are observed along the polar a axis. The new structure is most similar to the new borate NaCa{sub 4}[BO{sub 3}]{sub 3} (sp. gr. Ama2), in which triangles of one type are arranged in a polar fashion along the c axis. Weak nonlinear-optical properties of both polar borates are attributed to the quenching of the second-harmonic generation due to the mutually opposite orientation of two-thirds of B triangles in the unit cell.« less

Size Dependent Mechanical Properties of Monolayer Densely Arranged Polystyrene Nanospheres.

PubMed

Huang, Peng; Zhang, Lijing; Yan, Qingfeng; Guo, Dan; Xie, Guoxin

2016-12-13

In contrast to macroscopic materials, the mechanical properties of polymer nanospheres show fascinating scientific and application values. However, the experimental measurements of individual nanospheres and quantitative analysis of theoretical mechanisms remain less well performed and understood. We provide a highly efficient and accurate method with monolayer densely arranged honeycomb polystyrene (PS) nanospheres for the quantitatively mechanical characterization of individual nanospheres on the basis of atomic force microscopy (AFM) nanoindentation. The efficiency is improved by 1-2 orders, and the accuracy is also enhanced almost by half-order. The elastic modulus measured in the experiments increases with decreasing radius to the smallest nanospheres (25-35 nm in radius). A core-shell model is introduced to predict the size dependent elasticity of PS nanospheres, and the theoretical prediction agrees reasonably well with the experimental results and also shows a peak modulus value.

Filter for isotopic alteration of mercury vapor

DOEpatents

Grossman, M.W.; George, W.A.

1989-06-13

A filter is described for enriching the [sup 196]Hg content of mercury, including a reactor, a low pressure electric discharge lamp containing a fill of mercury and an inert gas. A filter is arranged concentrically around the lamp. The reactor is arranged around said filter, whereby radiation from said lamp passes through the filter and into said reactor. The lamp, the filter and the reactor are formed of quartz, and are transparent to ultraviolet light. The [sup 196]Hg concentration in the mercury fill is less than that which is present in naturally occurring mercury, that is, less than about 0.146 atomic weight percent. Hydrogen is also included in the fill and serves as a quenching gas in the filter, the hydrogen also serving to prevent disposition of a dark coating on the interior of the filter. 9 figs.

Filter for isotopic alteration of mercury vapor

DOEpatents

Grossman, Mark W.; George, William A.

1989-01-01

A filter for enriching the .sup.196 Hg content of mercury, including a reactor, a low pressure electric discharge lamp containing a fill of mercury and an inert gas. A filter is arranged concentrically around the lamp. The reactor is arranged around said filter, whereby radiation from said lamp passes through the filter and into said reactor. The lamp, the filter and the reactor are formed of quartz, and are transparent to ultraviolet light. The .sup.196 Hg concentration in the mercury fill is less than that which is present in naturally occurring mercury, that is less than about 0.146 atomic weight percent. Hydrogen is also included in the fill and serves as a quenching gas in the filter, the hydrogen also serving to prevent disposition of a dark coating on the interior of the filter.

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

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

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

Alpha-Helical Protein Domains Unify Strength and Robustness through Hierarchical Nanostructures

DTIC Science & Technology

2009-01-23

backbone atom (hydrogen donor) of peptide i + 4 in the polypeptide chain. Consequently, at each convolution , 3.5 H- bonds are found in a parallel...signaling and deformation behavior of cytoskeletal protein networks in cells (e.g. intermediate filaments vimentin and lamin as well as actin [7, 8... convolution . The Hierarchical Bell model enables one to predict the strength of different hierarchical bond arrangements as a function of the

Fluidized-bed calciner with combustion nozzle and shroud

DOEpatents

Wielang, Joseph A.; Palmer, William B.; Kerr, William B.

1977-01-01

A nozzle employed as a burner within a fluidized bed is coaxially enclosed within a tubular shroud that extends beyond the nozzle length into the fluidized bed. The open-ended shroud portion beyond the nozzle end provides an antechamber for mixture and combustion of atomized fuel with an oxygen-containing gas. The arrangement provides improved combustion efficiency and excludes bed particles from the high-velocity, high-temperature portions of the flame to reduce particle attrition.

Design of integration-ready metasurface-based infrared absorbers

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

Ogando, Karim, E-mail: karim@cab.cnea.gov.ar; Pastoriza, Hernán

2015-07-28

We introduce an integration ready design of metamaterial infrared absorber, highly compatible with many kinds of fabrication processes. We present the results of an exhaustive experimental characterization, including an analysis of the effects of single meta-atom geometrical parameters and collective arrangement. We confront the results with the theoretical interpretations proposed in the literature. Based on the results, we develop a set of practical design rules for metamaterial absorbers in the infrared region.

THERMAL NEUTRONIC REACTOR

DOEpatents

Spinrad, B.I.

1960-01-12

A novel thermal reactor was designed in which a first reflector formed from a high atomic weight, nonmoderating material is disposed immediately adjacent to the reactor core. A second reflector composed of a moderating material is disposed outwardly of the first reflector. The advantage of this novel reflector arrangement is that the first reflector provides a high slow neutron flux in the second reflector, where irradiation experiments may be conducted with a small effect on reactor reactivity.

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

DOE PAGES

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo; ...

2017-08-22

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Sulfur Atoms Adsorbed on Cu(100) at Low Coverage: Characterization and Stability against Complexation

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

Walen, Holly; Liu, Da-Jiang; Oh, Junepyo

By using scanning tunneling microscopy, we characterize the size and bias-dependent shape of sulfur atoms on Cu(100) at low coverage (below 0.1 monolayers) and low temperature (quenched from 300 to 5 K). Sulfur atoms populate the Cu(100) terraces more heavily than steps at low coverage, but as coverage approaches 0.1 monolayers, close-packed step edges become fully populated, with sulfur atoms occupying sites on top of the step. Density functional theory (DFT) corroborates the preferential population of terraces at low coverage as well as the step adsorption site. In experiment, small regions with p(2 × 2)-like atomic arrangements emerge on themore » terraces as sulfur coverage approaches 0.1 monolayer. Using DFT, a lattice gas model has been developed, and Monte Carlo simulations based on this model have been compared with the observed terrace configurations. A model containing eight pairwise interaction energies, all repulsive, gives qualitative agreement. Experiment shows that atomic adsorbed sulfur is the only species on Cu(100) up to a coverage of 0.09 monolayers. There are no Cu–S complexes. Conversely, prior work has shown that a Cu 2S 3 complex forms on Cu(111) under comparable conditions. On the basis of DFT, this difference can be attributed mainly to stronger adsorption of sulfur on Cu(100) as compared with Cu(111).« less

Atomically resolved scanning force studies of vicinal Si(111)

NASA Astrophysics Data System (ADS)

Pérez León, Carmen; Drees, Holger; Wippermann, Stefan Martin; Marz, Michael; Hoffmann-Vogel, Regina

2017-06-01

Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one-dimensional systems, e.g., nanowires. Here, we report on the atomic structure of the vicinal Si (111 ) surface with 10∘ miscut investigated by a joint frequency-modulation scanning force microscopy (FM-SFM) and ab initio approach. This popular stepped surface contains 7 ×7 -reconstructed terraces oriented along the Si (111 ) direction, separated by a stepped region. Recently, the atomic structure of this triple step based on scanning tunneling microscopy (STM) images has been subject of debate. Unlike STM, SFM atomic resolution capability arises from chemical bonding of the tip apex with the surface atoms. Thus, for surfaces with a corrugated density of states such as semiconductors, SFM provides complementary information to STM and partially removes the dependency of the topography on the electronic structure. Our FM-SFM images with unprecedented spatial resolution on steps coincide with the model based on a (7 7 10 ) orientation of the surface and reveal structural details of this surface. Two different FM-SFM contrasts together with density functional theory calculations explain the presence of defects, buckling, and filling asymmetries on the surface. Our results evidence the important role of charge transfers between adatoms, restatoms, and dimers in the stabilisation of the structure of the vicinal surface.

IMAAAGINE: a webserver for searching hypothetical 3D amino acid side chain arrangements in the Protein Data Bank

PubMed Central

Nadzirin, Nurul; Willett, Peter; Artymiuk, Peter J.; Firdaus-Raih, Mohd

2013-01-01

We describe a server that allows the interrogation of the Protein Data Bank for hypothetical 3D side chain patterns that are not limited to known patterns from existing 3D structures. A minimal side chain description allows a variety of side chain orientations to exist within the pattern, and generic side chain types such as acid, base and hydroxyl-containing can be additionally deployed in the search query. Moreover, only a subset of distances between the side chains need be specified. We illustrate these capabilities in case studies involving arginine stacks, serine-acid group arrangements and multiple catalytic triad-like configurations. The IMAAAGINE server can be accessed at http://mfrlab.org/grafss/imaaagine/. PMID:23716645

The Mechanism of Atomization Accompanying Solid Injection

NASA Technical Reports Server (NTRS)

Castleman, R A , Jr

1933-01-01

A brief historical and descriptive account of solid injection is followed by a detailed review of the available theoretical and experimental data that seem to throw light on the mechanism of this form of atomization. It is concluded that this evidence indicates that (1) the atomization accompanying solid injection occurs at the surface of the liquid after it issues as a solid stream from the orifice; and (2) that such atomization has a mechanism physically identical with the atomization which takes place in an air stream, both being due merely to the formation, at the gas-liquid interface, of fine ligaments under the influence of the relative motion of gas and liquid, and to their collapse, under the influence of surface tension, to form the drops in the spray.

Dynamic of cold-atom tips in anharmonic potentials

PubMed Central

Menold, Tobias; Federsel, Peter; Rogulj, Carola; Hölscher, Hendrik; Fortágh, József

2016-01-01

Background: Understanding the dynamics of ultracold quantum gases in an anharmonic potential is essential for applications in the new field of cold-atom scanning probe microscopy. Therein, cold atomic ensembles are used as sensitive probe tips to investigate nanostructured surfaces and surface-near potentials, which typically cause anharmonic tip motion. Results: Besides a theoretical description of this anharmonic tip motion, we introduce a novel method for detecting the cold-atom tip dynamics in situ and real time. In agreement with theory, the first measurements show that particle interactions and anharmonic motion have a significant impact on the tip dynamics. Conclusion: Our findings will be crucial for the realization of high-sensitivity force spectroscopy with cold-atom tips and could possibly allow for the development of advanced spectroscopic techniques such as Q-control. PMID:28144505

Analytical solutions for the dynamics of two trapped interacting ultracold atoms

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

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

2006-08-15

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

Low energy electron diffraction and low energy electron microscopy microspot I/V analysis of the (4 x 4)O structure on Ag(111): surface oxide or reconstruction?

PubMed

Reichelt, R; Günther, S; Wintterlin, J; Moritz, W; Aballe, L; Mentes, T O

2007-10-07

A low energy electron diffraction (LEED) I/V analysis was performed of the (4 x 4) oxygen structure on Ag(111). Two data sets were used, one recorded with a conventional LEED system and a second with a low energy electron microscope (LEEM). The data sets agree well with each other, demonstrating that I/V structure analyses can be performed with the same quality with LEEM as with conventional LEED. The structure obtained confirms the recently proposed model that involves a reconstruction of the Ag(111) surface. Previous models based on a thin layer of Ag(2)O that had been accepted for more than 30 years are disproved. The reconstruction model contains two units of six triangularly arranged Ag atoms and a stacking fault in one half of the unit cell. The six O atoms per unit cell occupy sites in the trenches between the Ag(6) triangles. Small lateral displacements of the Ag atoms lift the mirror symmetry of the structure, leading to two nonequivalent groups of O atoms. The atoms of both groups are located approximately 0.5 Angstrom below the top Ag layer, on fourfold positions with respect to the top layer Ag atoms. Ag-O distances between 2.05 and 2.3 Angstrom are found. The oxygen atoms exhibit large static or dynamic displacements of up to 0.3 Angstrom at 300 K.

Carrier-Envelope Phase Effect on Atomic Excitation by Few-Cycle rf Pulses

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

Li Hebin; Welch, George R.; Sautenkov, Vladimir A.

2010-03-12

We present an experimental and theoretical study of the carrier-envelope phase effects on population transfer between two bound atomic states interacting with intense ultrashort pulses. Radio frequency pulses are used to transfer population among the ground state hyperfine levels in rubidium atoms. These pulses are only a few cycles in duration and have Rabi frequencies of the order of the carrier frequency. The phase difference between the carrier and the envelope of the pulses has a significant effect on the excitation of atomic coherence and population transfer. We provide a theoretical description of this phenomenon using density matrix equations. Wemore » discuss the implications and possible applications of our results.« less

Muscular Arrangement and Muscle Attachment Sites in the Cervical Region of the American Barn Owl (Tyto furcata pratincola)

PubMed Central

Boumans, Mark L. L. M.; Krings, Markus; Wagner, Hermann

2015-01-01

Owls have the largest head rotation capability amongst vertebrates. Anatomical knowledge of the cervical region is needed to understand the mechanics of these extreme head movements. While data on the morphology of the cervical vertebrae of the barn owl have been provided, this study is aimed to provide an extensive description of the muscle arrangement and the attachment sites of the muscles on the owl’s head-neck region. The major cervical muscles were identified by gross dissection of cadavers of the American barn owl (Tyto furcata pratincola), and their origin, courses, and insertion were traced. In the head-neck region nine superficial larger cervical muscles of the craniocervical, dorsal and ventral subsystems were selected for analysis, and the muscle attachment sites were illustrated in digital models of the skull and cervical vertebrae of the same species as well as visualised in a two-dimensional sketch. In addition, fibre orientation and lengths of the muscles and the nature (fleshy or tendinous) of the attachment sites were determined. Myological data from this study were combined with osteological data of the same species. This improved the anatomical description of the cervical region of this species. The myological description provided in this study is to our best knowledge the most detailed documentation of the cervical muscles in a strigiform species presented so far. Our results show useful information for researchers in the field of functional anatomy, biomechanical modelling and for evolutionary and comparative studies. PMID:26222908

Atomic References for Measuring Small Accelerations

NASA Technical Reports Server (NTRS)

Maleki, Lute; Yu, Nan

2009-01-01

Accelerometer systems that would combine the best features of both conventional (e.g., mechanical) accelerometers and atom interferometer accelerometers (AIAs) have been proposed. These systems are intended mainly for use in scientific research aboard spacecraft but may also be useful on Earth in special military, geological, and civil-engineering applications. Conventional accelerometers can be sensitive, can have high dynamic range, and can have high frequency response, but they lack accuracy and long-term stability. AIAs have low frequency response, but they offer high sensitivity, and high accuracy for measuring small accelerations. In a system according to the proposal, a conventional accelerometer would be used to perform short-term measurements of higher-frequency components of acceleration, while an AIA would be used to provide consistent calibration of, and correction of errors in, the measurements of the conventional accelerometer in the lower-frequency range over the long term. A brief description of an AIA is prerequisite to a meaningful description of a system according to the proposal. An AIA includes a retroreflector next to one end of a cell that contains a cold cloud of atoms in an ultrahigh vacuum. The atoms in the cloud are in free fall. The retroreflector is mounted on the object, the acceleration of which is to be measured. Raman laser beams are directed through the cell from the end opposite the retroreflector, then pass back through the cell after striking the retroreflector. The Raman laser beams together with the cold atoms measure the relative acceleration, through the readout of the AIA, between the cold atoms and the retroreflector.

75 FR 22746 - Third Party Testing for Certain Children's Products; Notice of Requirements for Accreditation of...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-04-30

... Recognition Arrangement (ILAC-MRA), and the scope of the accreditation must include testing for any of the... assessment body seeks to be accredited. (A description of the history and content of the ILAC-MRA approach... the test methods identified earlier in part I of this document, it must be accredited by an ILAC-MRA...

Atlases in the Collection of Moellering Memorial Library, Valparaiso University. A Selected and Annotated Bibliography.

ERIC Educational Resources Information Center

Hess, Elmer B., Comp.

Following a brief discussion of the evolution of the atlas and its importance as a library reference tool, an annotated description is provided of each atlas found in this university library collection. Items in the bibliography are arranged in the following categories: (1) world atlases; (2) regional atlases; (3) national atlases; (4) state…

Multi-Layer Tiled Array.

DTIC Science & Technology

1996-12-16

the Invention 13 The present invention relates to planar sonar arrays. More 14 particularly, the invention relates to the arrangement of 15...transducer elements in planar sonar arrays. 16 (2) Description of the Prior Art 17 Conventional planar sonar array designs typically comprise 18 ceramic...signal 5 conditioners ( preamplifiers )/as short as possible. However, this 6 requirement complicates fabrication and provides little space to 7

The International Guide to Publishers and Distributors of Large Print. IFLA Professional Reports, No. 4.

ERIC Educational Resources Information Center

Massis, Bruce E.

This guide provides a listing and description of publishers and distributors of large print books (in 12 point type or larger) available in 15 countries. The listings are arranged alphabetically by country and an abstract for each country includes specific information. Designed to be used by librarians and reference persons in their respective…

Team Program in World History, Acton-Boxborough Regional High School, Acton, Mass. Course Description.

ERIC Educational Resources Information Center

Pratt, Fran; And Others

A team-teaching program in ninth-grade world history at the Acton-Boxborough Regional High School in Acton, Massachusetts, is described. Developed by the teachers who share the course, the program emphasizes flexibility in classroom arrangement and learning group size in order to serve the needs of individual students. The goals of the team…

Objectives Stated for the Use of Literature at School: An Empirical Analysis, Part I.

ERIC Educational Resources Information Center

Klingberg, Gote; Agren, Bengt

This report presents a theoretical basis for literary education through goal analyses. The object of the analyses is to obtain clearer formulations of the subgoals of instruction with the help of literature, and to arrange them in logical sequence. Using 79 sources from 12 countries, an empirical study was made, and goal descriptions were…

Nenets, Khanty and Selkup: The Nenets, Khanty and Selkup Language in Education in the Yamal Region in Russia. Regional Dossiers Series

ERIC Educational Resources Information Center

Laptander, Roza Ivanovna, Comp.

2016-01-01

This regional dossier aims to provide a concise, description and basic statistics about minority language education in a specific region of Europe. Aspects that are addressed include features of the education system, recent educational policies, main actors, legal arrangements, and support structures, as well as quantitative aspects, such as the…

Imaging Dirac-mass disorder from magnetic dopant atoms in the ferromagnetic topological insulator Crx(Bi0.1Sb0.9)2-xTe3.

PubMed

Lee, Inhee; Kim, Chung Koo; Lee, Jinho; Billinge, Simon J L; Zhong, Ruidan; Schneeloch, John A; Liu, Tiansheng; Valla, Tonica; Tranquada, John M; Gu, Genda; Davis, J C Séamus

2015-02-03

To achieve and use the most exotic electronic phenomena predicted for the surface states of 3D topological insulators (TIs), it is necessary to open a "Dirac-mass gap" in their spectrum by breaking time-reversal symmetry. Use of magnetic dopant atoms to generate a ferromagnetic state is the most widely applied approach. However, it is unknown how the spatial arrangements of the magnetic dopant atoms influence the Dirac-mass gap at the atomic scale or, conversely, whether the ferromagnetic interactions between dopant atoms are influenced by the topological surface states. Here we image the locations of the magnetic (Cr) dopant atoms in the ferromagnetic TI Cr0.08(Bi0.1Sb0.9)1.92Te3. Simultaneous visualization of the Dirac-mass gap Δ(r) reveals its intense disorder, which we demonstrate is directly related to fluctuations in n(r), the Cr atom areal density in the termination layer. We find the relationship of surface-state Fermi wavevectors to the anisotropic structure of Δ(r) not inconsistent with predictions for surface ferromagnetism mediated by those states. Moreover, despite the intense Dirac-mass disorder, the anticipated relationship [Formula: see text] is confirmed throughout and exhibits an electron-dopant interaction energy J* = 145 meV·nm(2). These observations reveal how magnetic dopant atoms actually generate the TI mass gap locally and that, to achieve the novel physics expected of time-reversal symmetry breaking TI materials, control of the resulting Dirac-mass gap disorder will be essential.

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

Imaging Dirac-mass disorder from magnetic dopant atoms in the ferromagnetic topological insulator Crx(Bi0.1Sb0.9)2-xTe3

PubMed Central

Lee, Inhee; Kim, Chung Koo; Lee, Jinho; Billinge, Simon J. L.; Zhong, Ruidan; Schneeloch, John A.; Liu, Tiansheng; Valla, Tonica; Tranquada, John M.; Gu, Genda; Davis, J. C. Séamus

2015-01-01

To achieve and use the most exotic electronic phenomena predicted for the surface states of 3D topological insulators (TIs), it is necessary to open a “Dirac-mass gap” in their spectrum by breaking time-reversal symmetry. Use of magnetic dopant atoms to generate a ferromagnetic state is the most widely applied approach. However, it is unknown how the spatial arrangements of the magnetic dopant atoms influence the Dirac-mass gap at the atomic scale or, conversely, whether the ferromagnetic interactions between dopant atoms are influenced by the topological surface states. Here we image the locations of the magnetic (Cr) dopant atoms in the ferromagnetic TI Cr0.08(Bi0.1Sb0.9)1.92Te3. Simultaneous visualization of the Dirac-mass gap Δ(r) reveals its intense disorder, which we demonstrate is directly related to fluctuations in n(r), the Cr atom areal density in the termination layer. We find the relationship of surface-state Fermi wavevectors to the anisotropic structure of Δ(r) not inconsistent with predictions for surface ferromagnetism mediated by those states. Moreover, despite the intense Dirac-mass disorder, the anticipated relationship Δ(r)∝n(r) is confirmed throughout and exhibits an electron–dopant interaction energy J* = 145 meV·nm2. These observations reveal how magnetic dopant atoms actually generate the TI mass gap locally and that, to achieve the novel physics expected of time-reversal symmetry breaking TI materials, control of the resulting Dirac-mass gap disorder will be essential. PMID:25605947

Structure-wise discrimination of cytosine, thymine, and uracil by proteins in terms of their nonbonded interactions.

PubMed

Usha, S; Selvaraj, S

2014-01-01

The molecular recognition and discrimination of very similar ligand moieties by proteins are important subjects in protein-ligand interaction studies. Specificity in the recognition of molecules is determined by the arrangement of protein and ligand atoms in space. The three pyrimidine bases, viz. cytosine, thymine, and uracil, are structurally similar, but the proteins that bind to them are able to discriminate them and form interactions. Since nonbonded interactions are responsible for molecular recognition processes in biological systems, our work attempts to understand some of the underlying principles of such recognition of pyrimidine molecular structures by proteins. The preferences of the amino acid residues to contact the pyrimidine bases in terms of nonbonded interactions; amino acid residue-ligand atom preferences; main chain and side chain atom contributions of amino acid residues; and solvent-accessible surface area of ligand atoms when forming complexes are analyzed. Our analysis shows that the amino acid residues, tyrosine and phenyl alanine, are highly involved in the pyrimidine interactions. Arginine prefers contacts with the cytosine base. The similarities and differences that exist between the interactions of the amino acid residues with each of the three pyrimidine base atoms in our analysis provide insights that can be exploited in designing specific inhibitors competitive to the ligands.

Growth of germanium on Au(111): formation of germanene or intermixing of Au and Ge atoms?

PubMed

Cantero, Esteban D; Solis, Lara M; Tong, Yongfeng; Fuhr, Javier D; Martiarena, María Luz; Grizzi, Oscar; Sánchez, Esteban A

2017-07-19

We studied the growth of Ge layers on Au(111) under ultra-high vacuum conditions from the submonolayer regime up to a few layers with Scanning Tunneling Microscopy (STM), Direct Recoiling Spectroscopy (DRS) and Low Energy Electron Diffraction (LEED). Most STM images for the thicker layers are consistent with a commensurate 5 × 8 arrangement. The high surface sensitivity of TOF-DRS allows us to confirm the coexistence of Au and Ge atoms in the top layer for all stages of growth. An estimation of the Au to Ge ratio at the surface of the thick layer gives about 1 Au atom per 2 Ge ones. When the growth is carried out at sample temperatures higher than about 420 K, a fraction of the deposited Ge atoms migrate into the bulk of Au. This incorporation of Ge into the bulk reduces the growth rate of the Ge films, making it more difficult to obtain films thicker than a few layers. After sputtering the Ge/Au surface, the segregation of bulk Ge atoms to the surface occurs for temperatures ≥600 K. The surface obtained after segregation of Ge reaches a stable condition (saturation) with an n × n symmetry with n on the order of 14.

Chemical contrast in STM imaging of transition metal aluminides

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

Duguet, T.; Thiel, Patricia A.

2012-08-01

The present manuscript reviews recent scanning tunnelling microscopy (STM) studies of transition metal (TM) aluminide surfaces. It provides a general perspective on the contrast between Al atoms and TM atoms in STM imaging. A general trend is the much stronger bias dependence of TM atoms, or TM-rich regions of the surface. This dependence can be attenuated by the local chemical arrangements and environments. Al atoms can show a stronger bias dependence when their chemical environment, such as their immediate subsurface, is populated with TM. All this is well explained in light of combined results of STM and both theoretical andmore » experimental electronic and crystallographic structure determinations. Since STM probes the Fermi surface, the electronic structure in the vicinity of the Fermi level (EF) is essential for understanding contrast and bias dependence. Hence, partial density of states provides information about the TM d band position and width, s–p–d hybridization or interactions, or charge transfer between constituent elements. In addition, recent developments in STM image simulations are very interesting for elucidating chemical contrast at Al–TM alloy surfaces, and allow direct atomic identification, when the surface does not show too much disorder. Overall, we show that chemically-specific imaging is often possible at these surfaces.« less

Superfluid qubit systems with ring shaped optical lattices

PubMed Central

Amico, Luigi; Aghamalyan, Davit; Auksztol, Filip; Crepaz, Herbert; Dumke, Rainer; Kwek, Leong Chuan

2014-01-01

We study an experimentally feasible qubit system employing neutral atomic currents. Our system is based on bosonic cold atoms trapped in ring-shaped optical lattice potentials. The lattice makes the system strictly one dimensional and it provides the infrastructure to realize a tunable ring-ring interaction. Our implementation combines the low decoherence rates of neutral cold atoms systems, overcoming single site addressing, with the robustness of topologically protected solid state Josephson flux qubits. Characteristic fluctuations in the magnetic fields affecting Josephson junction based flux qubits are expected to be minimized employing neutral atoms as flux carriers. By breaking the Galilean invariance we demonstrate how atomic currents through the lattice provide an implementation of a qubit. This is realized either by artificially creating a phase slip in a single ring, or by tunnel coupling of two homogeneous ring lattices. The single qubit infrastructure is experimentally investigated with tailored optical potentials. Indeed, we have experimentally realized scaled ring-lattice potentials that could host, in principle, n ~ 10 of such ring-qubits, arranged in a stack configuration, along the laser beam propagation axis. An experimentally viable scheme of the two-ring-qubit is discussed, as well. Based on our analysis, we provide protocols to initialize, address, and read-out the qubit. PMID:24599096

Heat recovery and seed recovery development project: preliminary design report (PDR)

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

Arkett, A. H.; Alexander, K. C.; Bolek, A. D.

1981-06-01

The preliminary design and performance characteristics are described of the 20 MWt heat recovery and seed recovery (HRSR) system to be fabricated, installed, and evaluated to provide a technological basis for the design of commercial size HRSR systems for coal-fired open-cycle MHD power plants. The system description and heat and material balances, equipment description and functional requirements, controls, interfacing systems, and operation and maintenance are detailed. Appendices include: (1) recommended environmental requirements for compliance with federal and state of Tennessee regulations, (2) channel and diffuser simulator, (3) equipment arrangement drawings, and (4) channel and diffuser simulator barrel drawings. (WHK)

Technical information report: Plasma melter operation, reliability, and maintenance analysis

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

Hendrickson, D.W.

1995-03-14

This document provides a technical report of operability, reliability, and maintenance of a plasma melter for low-level waste vitrification, in support of the Hanford Tank Waste Remediation System (TWRS) Low-Level Waste (LLW) Vitrification Program. A process description is provided that minimizes maintenance and downtime and includes material and energy balances, equipment sizes and arrangement, startup/operation/maintence/shutdown cycle descriptions, and basis for scale-up to a 200 metric ton/day production facility. Operational requirements are provided including utilities, feeds, labor, and maintenance. Equipment reliability estimates and maintenance requirements are provided which includes a list of failure modes, responses, and consequences.

CARd-3D: Carbon Distribution in 3D Structure Program for Globular Proteins

PubMed Central

Ekambaram, Rajasekaran; Kannaiyan, Akila; Marimuthu, Vijayasarathy; Swaminathan, Vinobha Chinnaiah; Renganathan, Senthil; Perumal, Ananda Gopu

2014-01-01

Spatial arrangement of carbon in protein structure is analyzed here. Particularly, the carbon fractions around individual atoms are compared. It is hoped that it follows the principle of 31.45% carbon around individual atoms. The results reveal that globular protein's atoms follow this principle. A comparative study on monomer versus dimer reveal that carbon is better distributed in dimeric form than in its monomeric form. Similar study on solid versus liquid structures reveals that the liquid (NMR) structure has better carbon distribution over the corresponding solid (X-Ray) structure. The carbon fraction distributions in fiber and toxin protein are compared. Fiber proteins follow the principle of carbon fraction distribution. At the same time it has another broad spectrum of carbon distribution than in globular proteins. The toxin protein follows an abnormal carbon fraction distribution. The carbon fraction distribution plays an important role in deciding the structure and shape of proteins. It is hoped to help in understanding the protein folding and function. PMID:24748753

Neural network approach for characterizing structural transformations by X-ray absorption fine structure

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

Timoshenko, Janis; Frenkel, Anatoly I.; Cintins, Arturs

The knowledge of coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations are difficult to detect and quantify in the process of work (operando conditions), due to their local nature, small changes, low dimensionality of the material, and/or extreme conditions. Here we use artificial neural network approach to extract the information on the local structure and its in-situ changes directly from the X-ray absorption fine structure spectra. We illustrate this capability by extracting the radial distribution function (RDF) of atoms in ferritic andmore » austenitic phases of bulk iron across the temperature-induced transition. Integration of RDFs allows us to quantify the changes in the iron coordination and material density, and to observe the transition from body-centered to face-centered cubic arrangement of iron atoms. Furthermore, this method is attractive for a broad range of materials and experimental conditions« less

Nonlinear photonic metasurfaces

NASA Astrophysics Data System (ADS)

Li, Guixin; Zhang, Shuang; Zentgraf, Thomas

2017-03-01

Compared with conventional optical elements, 2D photonic metasurfaces, consisting of arrays of antennas with subwavelength thickness (the 'meta-atoms'), enable the manipulation of light-matter interactions on more compact platforms. The use of metasurfaces with spatially varying arrangements of meta-atoms that have subwavelength lateral resolution allows control of the polarization, phase and amplitude of light. Many exotic phenomena have been successfully demonstrated in linear optics; however, to meet the growing demand for the integration of more functionalities into a single optoelectronic circuit, the tailorable nonlinear optical properties of metasurfaces will also need to be exploited. In this Review, we discuss the design of nonlinear photonic metasurfaces — in particular, the criteria for choosing the materials and symmetries of the meta-atoms — for the realization of nonlinear optical chirality, nonlinear geometric Berry phase and nonlinear wavefront engineering. Finally, we survey the application of nonlinear photonic metasurfaces in optical switching and modulation, and we conclude with an outlook on their use for terahertz nonlinear optics and quantum information processing.

Oxidative damage to DNA: counterion-assisted addition of water to ionized DNA.

PubMed

Barnett, Robert N; Bongiorno, Angelo; Cleveland, Charles L; Joy, Abraham; Landman, Uzi; Schuster, Gary B

2006-08-23

Oxidative damage to DNA, implicated in mutagenesis, aging, and cancer, follows electron loss that generates a radical cation that migrates to a guanine, where it may react with water to form 8-oxo-7,8-dihydroguanine (8-OxoG). Molecular dynamics and ab initio quantum simulations on a B-DNA tetradecamer reveal activated reaction pathways that depend on the local counterion arrangement. The lowest activation barrier, 0.73 eV, is found for a reaction that starts from a configuration where a Na(+) resides in the major groove near the N7 atoms of adjacent guanines, and evolves through a transition state where a bond between a water oxygen atom and a carbon atom forms concurrently with displacement of a proton toward a neighboring water molecule. Subsequently, a bonded complex of a hydronium ion and the nearest backbone phosphate group forms. This counterion-assisted proton shuttle mechanism is supported by experiments exploiting selective substitution of backbone phosphates by methylphosphonates.

vmdICE: a plug-in for rapid evaluation of molecular dynamics simulations using VMD.

PubMed

Knapp, Bernhard; Lederer, Nadja; Omasits, Ulrich; Schreiner, Wolfgang

2010-12-01

Molecular dynamics (MD) is a powerful in silico method to investigate the interactions between biomolecules. It solves Newton's equations of motion for atoms over a specified period of time and yields a trajectory file, containing the different spatial arrangements of atoms during the simulation. The movements and energies of each single atom are recorded. For evaluating of these simulation trajectories with regard to biomedical implications, several methods are available. Three well-known ones are the root mean square deviation (RMSD), the root mean square fluctuation (RMSF) and solvent accessible surface area (SASA). Herein, we present a novel plug-in for the software "visual molecular dynamics" (VMD) that allows an interactive 3D representation of RMSD, RMSF, and SASA, directly on the molecule. On the one hand, our plug-in is easy to handle for inexperienced users, and on the other hand, it provides a fast and flexible graphical impression of the spatial dynamics of a system for experts in the field. © 2010 Wiley Periodicals, Inc.

Structure of Se-Te glasses studied using neutron, X-ray diffraction and reverse Monte Carlo modelling

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

Itoh, Keiji, E-mail: itoh@okayama-u.ac.jp; Research Reactor Institute, Kyoto University, Kumatori, Osaka 590-0494

Pulsed neutron diffraction and synchrotron X-ray diffraction measurements were performed on Se{sub 100-x}Te{sub x} bulk glasses with x=10, 20, 30 and 40. The coordination numbers obtained from the diffraction results demonstrate that Se and Te atoms are twofold coordinated and the glass structure is formed by the chain network. The three-dimensional structure model for Se{sub 60}Te{sub 40} glass obtained by using reverse Monte Carlo modelling shows that the alternating arrangements of Se and Te atoms compose the major part of the chain clusters but several other fragments such as Se{sub n} chains and Te-Te dimers are also present in largemore » numbers. The chain clusters have geometrically disordered forms and the interchain atomic order is different from those in the crystal structures of trigonal Se and trigonal Te. - Graphical abstract: Coordination environment in Se{sub 60}Te{sub 40} glass.« less

Surface study of irradiated sapphires from Phrae Province, Thailand using AFM

NASA Astrophysics Data System (ADS)

Monarumit, N.; Jivanantaka, P.; Mogmued, J.; Lhuaamporn, T.; Satitkune, S.

2017-09-01

The irradiation is one of the gemstone enhancements for improving the gem quality. Typically, there are many varieties of irradiated gemstones in the gem market such as diamond, topaz, and sapphire. However, it is hard to identify the gemstones before and after irradiation. The aim of this study is to analyze the surface morphology for classifying the pristine and irradiated sapphires using atomic force microscope (AFM). In this study, the sapphire samples were collected from Phrae Province, Thailand. The samples were irradiated by high energy electron beam for a dose of ionizing radiation at 40,000 kGy. As the results, the surface morphology of pristine sapphires shows regular atomic arrangement, whereas, the surface morphology of irradiated sapphires shows the nano-channel observed by the 2D and 3D AFM images. The atomic step height and root mean square roughness have changed after irradiation due to the micro-structural defect on the sapphire surface. Therefore, this study is a frontier application for sapphire identification before and after irradiation.

Neural network approach for characterizing structural transformations by X-ray absorption fine structure

DOE PAGES

Timoshenko, Janis; Frenkel, Anatoly I.; Cintins, Arturs; ...

2018-05-25

The knowledge of coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations are difficult to detect and quantify in the process of work (operando conditions), due to their local nature, small changes, low dimensionality of the material, and/or extreme conditions. Here we use artificial neural network approach to extract the information on the local structure and its in-situ changes directly from the X-ray absorption fine structure spectra. We illustrate this capability by extracting the radial distribution function (RDF) of atoms in ferritic andmore » austenitic phases of bulk iron across the temperature-induced transition. Integration of RDFs allows us to quantify the changes in the iron coordination and material density, and to observe the transition from body-centered to face-centered cubic arrangement of iron atoms. Furthermore, this method is attractive for a broad range of materials and experimental conditions« less

Methyl group conformation and hydrogen bonds in proteins determined by neutron protein crystallography

NASA Astrophysics Data System (ADS)

Yamaguchi, Atsushi; Shibata, Kouji; Tanaka, Ichiro; Niimura, Nobuo

2009-02-01

Using 'Hydrogen and Hydration in Proteins Data Base' (HHDB) that catalogs all H atom positions in biological macromolecules and in hydration water molecules that have been determined thus far by neutron macromolecular crystallography, methyl group conformation and hydrogen bonds (H.B.) in proteins are explored. It is found that most of the methyl groups belong to the stable staggered conformation but 11% of them seemed to be close to the eclipsed conformation. And geometrical consideration has been done for H.B. involved in α-helices. 125 H.B. were identified as donors for acceptor C dbnd O in the main chain α-helix. For these H.B., it is found that co-linear H.B. were rare, that hydrogen atoms seen from acceptors C dbnd O can localize upon certain arrangements, that H.B. are not parallel to the helix axis but rather inclined to C-terminal direction, and that hydrogen atoms except water are located inside, not outside of cylinders which the backbones of α-helices form.

A compact source for bunches of singly charged atomic ions

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

Murböck, T.; Birkl, G.; Schmidt, S.

2016-04-15

We have built, operated, and characterized a compact ion source for low-energy bunches of singly charged atomic ions in a vacuum beam line. It is based on atomic evaporation from an electrically heated oven and ionization by electron impact from a heated filament inside a grid-based ionization volume. An adjacent electrode arrangement is used for ion extraction and focusing by applying positive high-voltage pulses to the grid. The method is particularly suited for experimental environments which require low electromagnetic noise. It has proven simple yet reliable and has been used to produce μs-bunches of up to 10{sup 6} Mg{sup +}more » ions at a repetition rate of 1 Hz. We present the concept, setup and characterizing measurements. The instrument has been operated in the framework of the SpecTrap experiment at the HITRAP facility at GSI/FAIR to provide Mg{sup +} ions for sympathetic cooling of highly charged ions by laser-cooled {sup 24}Mg{sup +}.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

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

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

DOE PAGES

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; ...

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene.

PubMed

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; Rotenberg, Eli; Park, Bae Ho

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzag directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. The correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.

Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy

NASA Astrophysics Data System (ADS)

Timoshenko, Janis; Anspoks, Andris; Cintins, Arturs; Kuzmin, Alexei; Purans, Juris; Frenkel, Anatoly I.

2018-06-01

The knowledge of the coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations are difficult to detect and quantify in the process of work (operando conditions), due to their local nature, small changes, low dimensionality of the material, and/or extreme conditions. Here we use an artificial neural network approach to extract the information on the local structure and its in situ changes directly from the x-ray absorption fine structure spectra. We illustrate this capability by extracting the radial distribution function (RDF) of atoms in ferritic and austenitic phases of bulk iron across the temperature-induced transition. Integration of RDFs allows us to quantify the changes in the iron coordination and material density, and to observe the transition from a body-centered to a face-centered cubic arrangement of iron atoms. This method is attractive for a broad range of materials and experimental conditions.

CIT-7, a crystalline, molecular sieve with pores bounded by 8 and 10-membered rings

DOE PAGES

Schmidt, Joel E.; Xie, Dan; Rea, Thomas; ...

2015-01-23

A new crystalline molecular sieve, denoted CIT-7, is synthesized using an imidazolium-based diquaternary organic structure directing agent (OSDA). The framework structure is determined from a combination of rotation electron diffraction and synchrotron X-ray powder diffraction data. The structure has 10 crystallographically unique tetrahedral atoms (T-atoms) in the unit cell, and can be described as an ordered arrangement of the [4 25 46 2] mtw building unit and a previously unreported [4 45 2] building unit. The framework contains a 2-dimensional pore system that is bounded by 10 T-atom rings (10-ring, 5.1 Å × 6.2 Å opening) that are connected withmore » oval 8-rings (2.9 Å × 5.5 Å opening) through medium-sized cavities (~7.9 Å) at the channel intersections. CIT-7 can be synthesized over a broad range of compositions including pure-silica and heteroatom, e.g., aluminosilicate and titanosilicate, containing variants.« less

μ-Carbonato-bis­(bis­{2-[(diethyl­amino)­meth­yl]phen­yl}bis­muth(III))

PubMed Central

Soran, Albert P.; Nema, Mihai G.; Breunig, Hans J.; Silvestru, Cristian

2011-01-01

The mol­ecular structure of the title compound, [Bi2(C11H16N)4(CO3)], consists of a symmetrically bridging carbonato group which binds two [2-Et2NCH2C6H4]2Bi units that are crystallographically related via a twofold rotation axis bis­ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis­muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)2CO3 system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi—N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra­molecular inter­action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra­molecular N→Bi inter­actions per metal atom are considered, the overall coordination geometry at bis­muth becomes distorted square-pyramidal [(C,N)2BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra­molecular Bi⋯O inter­actions are also present [3.796 (8)–4.020 (9) Å]. Inter­molecular associations through weak η6⋯Bi inter­actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra­molecular association. PMID:21522836

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

High-temperature site preference and atomic short-range ordering characteristics of ternary alloying elements in γ'-Ni3Al intermetallics

NASA Astrophysics Data System (ADS)

Eriş, Rasim; Mekhrabov, Amdulla O.; Akdeniz, M. Vedat

2017-10-01

Remarkable high-temperature mechanical properties of nickel-based superalloys are correlated with the arrangement of ternary alloying elements in L12-type-ordered γ‧-Ni3Al intermetallics. In the current study, therefore, high-temperature site occupancy preference and energetic-structural characteristics of atomic short-range ordering (SRO) of ternary alloying X elements (X = Mo, W, Ta, Hf, Re, Ru, Pt or Co) in Ni75Al21.875X3.125 alloy systems have been studied by combining the statistico-thermodynamical theory of ordering and electronic theory of alloys in the pseudopotential approximation. Temperature dependence of site occupancy tendencies of alloying X element atoms has been predicted by calculating partial ordering energies and SRO parameters of Ni-Al, Ni-X and Al-X atomic pairs. It is shown that, all ternary alloying element atoms (except Pt) tend to occupy Al, whereas Pt atoms prefer to substitute for Ni sub-lattice sites of Ni3Al intermetallics. However, in contrast to other X elements, sub-lattice site occupancy characteristics of Re atoms appear to be both temperature- and composition-dependent. Theoretical calculations reveal that site occupancy preference of Re atoms switches from Al to both Ni and Al sites at critical temperatures, Tc, for Re > 2.35 at%. Distribution of Re atoms at both Ni and Al sub-lattice sites above Tc may lead to localised supersaturation of the parent Ni3Al phase and makes possible the formation of topologically close-packed (TCP) phases. The results of the current theoretical and simulation study are consistent with other theoretical and experimental investigations published in the literature.

Effect of magnetism and atomic order on static atomic displacements in the Invar alloy Fe-27 at.% Pt

NASA Astrophysics Data System (ADS)

Sax, C. R.; Schönfeld, B.; Ruban, A. V.

2015-08-01

Fe-27 at.% Pt was aged at 1123 K and quenched to room temperature (RT) to set up a state of thermal equilibrium. The local atomic arrangement was studied by diffuse x-ray scattering above (at 427 K) and below (at RT) the Curie temperature as well as at RT under a saturating magnetic field. The separated short-range order scattering remained unchanged for all three states, with maxima at 100 positions. Effective pair interaction parameters determined by the inverse Monte Carlo method gave an order-disorder transition temperature of about 1088 K, close to direct experimental findings. The species-dependent static atomic displacements for the first two shells show large differences, with a strong increase in magnitude from the state at 427 K over RT to the state under saturating magnetic field. This outcome is in agreement with an increase in atomic volume of Fe with increasing local magnetic moment. Electronic-structure calculations closely reproduce the values for the static atomic displacements in the ferromagnetic state, and predict their dependence on the atomic configuration. They also reveal a strong dependence of the magnetic exchange interactions in Fe-Pt on the atomic configuration state and lattice parameter. In particular, the increase of the Curie temperature in a random state relative to that in the ordered one is demonstrated to be related to the corresponding change of the magnetic exchange interactions due to the different local atomic chemical environment. There exists a similar strong concentration dependence of the chemical interactions as in the case of magnetic exchange interactions. Theoretical effective interactions for Fe-27 at.% Pt alloy are in good agreement with experimental results, and they also reproduce well the L1 2-A1 transition temperature.

μ-Carbonato-bis-(bis-{2-[(diethyl-amino)-meth-yl]phen-yl}bis-muth(III)).

PubMed

Soran, Albert P; Nema, Mihai G; Breunig, Hans J; Silvestru, Cristian

2011-01-12

The mol-ecular structure of the title compound, [Bi(2)(C(11)H(16)N)(4)(CO(3))], consists of a symmetrically bridging carbonato group which binds two [2-Et(2)NCH(2)C(6)H(4)](2)Bi units that are crystallographically related via a twofold rotation axis bis-ecting the carbonate group. The two Bi atoms and two of the C atoms directly bonded to bis-muth are quasi-planar [deviations of 0.323 (1) and 0.330 (9)Å for the Bi and C atoms, respectively] with the carbonate group. The remaining two ligands are in a trans arrangement relative to the quasi-planar (CBi)(2)CO(3) system. The metal atom is strongly coordinated by the N atom of one pendant arm [Bi-N = 2.739 (6) Å], almost trans to the O atom, while the N atom of the other pendant arm exhibits a weaker intra-molecular inter-action [Bi⋯N = 3.659 (7) Å] almost trans to a C atom. If both these intra-molecular N→Bi inter-actions per metal atom are considered, the overall coordination geometry at bis-muth becomes distorted square-pyramidal [(C,N)(2)BiO cores] and the compound can be described as a hypervalent 12-Bi-5 species. Additional quite short intra-molecular Bi⋯O inter-actions are also present [3.796 (8)-4.020 (9) Å]. Inter-molecular associations through weak η(6)⋯Bi inter-actions [Bi⋯centroid of benzene ring = 3.659 (1) Å] lead to a ribbon-like supra-molecular association.

Effects and limitations of a nucleobase-driven backmapping procedure for nucleic acids using steered molecular dynamics.

PubMed

Poblete, Simón; Bottaro, Sandro; Bussi, Giovanni

2018-03-29

Coarse-grained models can be of great help to address the problem of structure prediction in nucleic acids. On one hand they can make the prediction more efficient, while on the other hand they can also help to identify the essential degrees of freedom and interactions for the description of a number of structures. With the aim to provide an all-atom representation in an explicit solvent to the predictions of our SPlit and conQueR (SPQR) coarse-grained model of RNA, we recently introduced a backmapping procedure which enforces the predicted structure into an atomistic one by means of steered molecular dynamics. These simulations minimize the ERMSD, a particular metric which deals exclusively with the relative arrangement of nucleobases, between the atomistic representation and the target structure. In this paper, we explore the effects of this approach on the resulting interaction networks and backbone conformations by applying it on a set of fragments using as a target their native structure. We find that the geometry of the target structures can be reliably recovered, with limitations in the regions with unpaired bases such as bulges. In addition, we observe that the folding pathway can also change depending on the parameters used in the definition of the ERMSD and the use of other metrics such as the RMSD. Copyright © 2017 Elsevier Inc. All rights reserved.

Investigating of the Relationship between the Views of the Prospective Science Teachers on the Nature of Scientific Models and Their Achievement on the Topic of Atom

ERIC Educational Resources Information Center

Derman, Aysegül; Kayacan, Kadriye

2017-01-01

A non-experimental descriptive and correlational design was used to examine the "notion of the nature of scientific model, atom achievement and correlation between the two" held by a total sample of 76 prospective science teachers. "Students' Understanding of Models in Science" scale was utilized to evaluate the views of the…

Hyperspherical Symmetry of Hydrogenic Orbitals and Recoupling Coefficients among Alternative Bases

NASA Astrophysics Data System (ADS)

Aquilanti, Vincenzo; Cavalli, Simonetta; Coletti, Cecilia

1998-04-01

Fock's representation of momentum space hydrogenic orbitals in terms of harmonics on the hypersphere S3 of a four-dimensional space is extended to classify alternative bases. These orbitals are of interest for Sturmian expansions of use in atomic and molecular structure calculations and for the description of atoms in fields. Because of the correspondence between the S3 manifold and the SU\\(2\\) group, new sum rules are established which are of relevance for the connection, not only among hydrogen atom orbitals in different bases, but also among the usual vector coupling coefficients and rotation matrix elements.

Variational method for nonconservative field theories: Formulation and two PT-symmetric case examples

NASA Astrophysics Data System (ADS)

Restrepo, Juan; Ciuti, Cristiano; Favero, Ivan

2014-01-01

This Letter investigates a hybrid quantum system combining cavity quantum electrodynamics and optomechanics. The Hamiltonian problem of a photon mode coupled to a two-level atom via a Jaynes-Cummings coupling and to a mechanical mode via radiation pressure coupling is solved analytically. The atom-cavity polariton number operator commutes with the total Hamiltonian leading to an exact description in terms of tripartite atom-cavity-mechanics polarons. We demonstrate the possibility to obtain cooling of mechanical motion at the single-polariton level and describe the peculiar quantum statistics of phonons in such an unconventional regime.

Van der Waals interactions and the limits of isolated atom models at interfaces

PubMed Central

Kawai, Shigeki; Foster, Adam S.; Björkman, Torbjörn; Nowakowska, Sylwia; Björk, Jonas; Canova, Filippo Federici; Gade, Lutz H.; Jung, Thomas A.; Meyer, Ernst

2016-01-01

Van der Waals forces are among the weakest, yet most decisive interactions governing condensation and aggregation processes and the phase behaviour of atomic and molecular matter. Understanding the resulting structural motifs and patterns has become increasingly important in studies of the nanoscale regime. Here we measure the paradigmatic van der Waals interactions represented by the noble gas atom pairs Ar–Xe, Kr–Xe and Xe–Xe with a Xe-functionalized tip of an atomic force microscope at low temperature. Individual rare gas atoms were fixed at node sites of a surface-confined two-dimensional metal–organic framework. We found that the magnitude of the measured force increased with the atomic radius, yet detailed simulation by density functional theory revealed that the adsorption induced charge redistribution strengthened the van der Waals forces by a factor of up to two, thus demonstrating the limits of a purely atomic description of the interaction in these representative systems. PMID:27174162